HomeMCPWorkbenchSkills
HomeWorkbenchNotificationsMe
llms.txt · MCP GuidePrivacy Policy · Terms of Service · Supportv1.8.0
  1. Home
  2. /Compound

(2S,3S)-2-(dimethylamino)-N-[(2S)-2-[[(3R,5S)-3-methoxy-1-[(2S)-2-[(2R)-1-methoxy-2-methyl-3-oxo-3-[[(1R)-2-phenyl-1-(1,3-thiazol-2-yl)ethyl]amino]propyl]pyrrolidin-1-yl]-5-methyl-1-oxoheptan-4-yl]-methylamino]-3-methylbutanoyl]-3-methylpentanamide

HCID 154160
New noteNew reactionRequest quotes
Print preview
Basic informationOverviewNames & identifiersPropertiesChemistry & industryRelated reactionsCompound notes
Substructure searchFind similar structures

Basic information

CAS
212007-18-6
Standard SMILES
CC[C@H](C)C([C@@H](CC(=O)N1CCC[C@H]1C(OC)[C@@H](C)C(=O)N[C@H](Cc1ccccc1)c1nccs1)OC)N(C)[C@H](C(=O)NC(=O)[C@H]([C@@H](C)CC)N(C)C)C(C)C
InChIKey
QUBPPXJLERPMJG-KHXKPWQOSA-N
Molecular formula
C43H70N6O6S
Average molar mass
799.1 g/mol
Monoisotopic mass
798.50775515

Overview

(2S,3S)-2-(dimethylamino)-N-[(2S)-2-[[(3R,5S)-3-methoxy-1-[(2S)-2-[(2R)-1-methoxy-2-methyl-3-oxo-3-[[(1R)-2-phenyl-1-(1,3-thiazol-2-yl)ethyl]amino]propyl]pyrrolidin-1-yl]-5-methyl-1-oxoheptan-4-yl]-methylamino]-3-methylbutanoyl]-3-methylpentanamide has been reported in Symploca hydnoides with data available.

Names & identifiers

Preferred name
(2S,3S)-2-(dimethylamino)-N-[(2S)-2-[[(3R,5S)-3-methoxy-1-[(2S)-2-[(2R)-1-methoxy-2-methyl-3-oxo-3-[[(1R)-2-phenyl-1-(1,3-thiazol-2-yl)ethyl]amino]propyl]pyrrolidin-1-yl]-5-methyl-1-oxoheptan-4-yl]-methylamino]-3-methylbutanoyl]-3-methylpentanamide
IUPAC
(2S,3S)-2-(dimethylamino)-N-[(2S)-2-[[(3R,5S)-3-methoxy-1-[(2S)-2-[(2R)-1-methoxy-2-methyl-3-oxo-3-[[(1R)-2-phenyl-1-(1,3-thiazol-2-yl)ethyl]amino]propyl]pyrrolidin-1-yl]-5-methyl-1-oxoheptan-4-yl]-methylamino]-3-methylbutanoyl]-3-methylpentanamide
English name
L-Valinamide, N,N-dimethyl-L-isoleucyl-N-[(1S,2R)-2-methoxy-4-[(2S)-2-[(1R,2R)-1-methoxy-2-methyl-3-oxo-3-[[(1S)-2-phenyl-1-(2-thiazolyl)ethyl]amino]propyl]-1-pyrrolidinyl]-1-[(1S)-1-methylpropyl]-4-oxobutyl]-N-methyl-
Molecular formula
C43H70N6O6S
Molecular weight
799.12

Names & synonyms

(2S,3S)-2-(dimethylamino)-N-[(2S)-2-[[(3R,5S)-3-methoxy-1-[(2S)-2-[(2R)-1-methoxy-2-methyl-3-oxo-3-[[(1R)-2-phenyl-1-(1,3-thiazol-2-yl)ethyl]amino]propyl]pyrrolidin-1-yl]-5-methyl-1-oxoheptan-4-yl]-methylamino]-3-methylbutanoyl]-3-methylpentanamideL-Valinamide, N,N-dimethyl-L-isoleucyl-N-((1S,2R)-2-methoxy-4-((2S)-2-((1R,2R)-1-methoxy-2-methyl-3-oxo-3-(((1S)-2-phenyl-1-(2-thiazolyl)ethyl)amino)propyl)-1-pyrrolidinyl)-1-((1S)-1-methylpropyl)-4-oxobutyl)-N-methyl-N-[(2S)-2-{[(3R,5S)-3-Methoxy-1-{(2S)-2-[(2R)-1-methoxy-2-methyl-3-oxo-3-{[(1R)-2-phenyl-1-(1,3-thiazol-2-yl)ethyl]amino}propyl]pyrrolidin-1-yl}-5-methyl-1-oxoheptan-4-yl](methyl)amino}-3-methylbutanoyl]-N~2~,N~2~-dimethyl-L-isoleucinamideL-Valinamide, N,N-dimethyl-L-isoleucyl-N-[(1S,2R)-2-methoxy-4-[(2S)-2-[(1R,2R)-1-methoxy-2-methyl-3-oxo-3-[[(1S)-2-phenyl-1-(2-thiazolyl)ethyl]amino]propyl]-1-pyrrolidinyl]-1-[(1S)-1-methylpropyl]-4-oxobutyl]-N-methyl-

Database identifiers

CAS
212007-18-6
PubChem CID
154160
DTXSID
DTXSID40943543

Properties

Computed structural properties

XLogP
6.5
Topological polar surface area
162 Ų
Hydrogen bond donors
2
Hydrogen bond acceptors
10
Rotatable bonds
22
Heavy atoms
56
Formal charge
0
Complexity
1,240

Physicochemical properties

Boiling point
910.3 · 910.3±65.0 °C(Predicted)
Density
1 · 1+-.0.06 g/cm3(Predicted)
pka
13.81 · 13.81±0.46(Predicted)

Chemistry & industry

Applications

DescriptionSymplostatin 1 is a dolastatin 10 analogue from the marine cyanobacterium Symploca hydnoides.

UsesSymplostatin 1 is a Dolastatin 10 (HY-15580) analogue that can be isolated from the marine cyanobacterium Symploca hydnoides[1].

Related reactions

0 records
New reaction record

No reaction records under the current filter.

Compound notes

Loading…

On this pageBasic informationOverviewNames & identifiersPropertiesChemistry & industryRelated reactionsCompound notes
More actions
New noteNew reactionRequest quotes