HomeMCPWorkbenchSkills
HomeWorkbenchNotificationsMe
Huagongshe Open Program：[email protected]AI access: llms.txt · MCP GuidePrivacy Policy · Terms of Service · Supportv1.7.8
  1. Home
  2. /Compound

(S)-1-{(S)-2-[(S)-2-((E)-(R)-2-Cyclopropylmethyl-pent-3-enoylamino)-3-methyl-butyrylamino]-propionyl}-hexahydro-pyridazine-3-carboxylic acid (R)-1-(7-vinyl-quinolin-2-yl)-ethyl ester

HCID 86709652
NotesReactions

Completing data — refresh the page later to see the latest

Basic informationNames & identifiersPropertiesRelated reactionsCompound notes
Substructure searchFind similar structures

Basic information

Standard SMILES
C=Cc1ccc2ccc([C@@H](C)OC(=O)[C@@H]3CCCN(C(=O)[C@H](C)NC(=O)[C@@H](NC(=O)[C@@H](/C=C/C)CC4CC4)C(C)C)N3)nc2c1
InChIKey
CWSQMWFKEZNEEL-ZZZCJYMUSA-N
Molecular formula
C35H47N5O5
Average molar mass
617.8 g/mol
Monoisotopic mass
617.35771962

Names & identifiers

Preferred name
(S)-1-{(S)-2-[(S)-2-((E)-(R)-2-Cyclopropylmethyl-pent-3-enoylamino)-3-methyl-butyrylamino]-propionyl}-hexahydro-pyridazine-3-carboxylic acid (R)-1-(7-vinyl-quinolin-2-yl)-ethyl ester
IUPAC
[(1R)-1-(7-ethenylquinolin-2-yl)ethyl] (3S)-1-[(2S)-2-[[(2S)-2-[[(E,2R)-2-(cyclopropylmethyl)pent-3-enoyl]amino]-3-methylbutanoyl]amino]propanoyl]diazinane-3-carboxylate

Names & synonyms

SCHEMBL15448104CWSQMWFKEZNEEL-ZZZCJYMUSA-N(S)-1-{(S)-2-[(S)-2-((E)-(R)-2-Cyclopropylmethyl-pent-3-enoylamino)-3-methyl-butyrylamino]-propionyl}-hexahydro-pyridazine-3-carboxylic acid (R)-1-(7-vinyl-quinolin-2-yl)-ethyl ester

Database identifiers

PubChem CID
86709652

Properties

Computed structural propertiesFilling in

XLogP
5.8
Topological polar surface area
130 Ų
Hydrogen bond donors
3
Hydrogen bond acceptors
7
Rotatable bonds
14
Heavy atoms
45
Formal charge
0
Complexity
1,090

Related reactions

1 records
New reaction record
HRID 2285355 reaction equation
HRID 2285355As productuspto-grants-2015_09

Compound notes

Loading…

On this pageBasic informationNames & identifiersPropertiesRelated reactionsCompound notes