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(2R)-2-[[(8S,9S,12R,15R,18R,21S,27R)-12-[(2R)-butan-2-yl]-21-[3-(diaminomethylideneamino)propyl]-10,13,16,19,22,25-hexaoxo-9-[[(2R)-5-oxopyrrolidine-2-carbonyl]amino]-8,15-di(propan-2-yl)-2,11,14,17,20,23,26,30,32-nonazapentacyclo[16.14.2.13,7.129,32.04,33]hexatriaconta-1(33),3,5,7(36),29(35),30-hexaene-27-carbonyl]amino]-5-(diaminomethylideneamino)pentanoic acid

HCID 178961870
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Basic information

Standard SMILES
CC[C@@H](C)[C@H]1NC(=O)[C@@H](NC(=O)[C@H]2CCC(=O)N2)[C@@H](C(C)C)c2ccc3c4c([nH]c3c2)-n2cnc(c2)C[C@H](C(=O)N[C@H](CCCNC(=N)N)C(=O)O)NC(=O)CNC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H](C4)NC(=O)[C@@H](C(C)C)NC1=O
InChIKey
IZPPUIAWMHHUAO-SREJNTLPSA-N
Molecular formula
C53H78N18O11
Average molar mass
1,143.3 g/mol
Monoisotopic mass
1,142.60974532

Overview

IZPPUIAWMHHUAO-SREJNTLPSA-N has been reported in Celosia argentea with data available.

Names & identifiers

Preferred name
(2R)-2-[[(8S,9S,12R,15R,18R,21S,27R)-12-[(2R)-butan-2-yl]-21-[3-(diaminomethylideneamino)propyl]-10,13,16,19,22,25-hexaoxo-9-[[(2R)-5-oxopyrrolidine-2-carbonyl]amino]-8,15-di(propan-2-yl)-2,11,14,17,20,23,26,30,32-nonazapentacyclo[16.14.2.13,7.129,32.04,33]hexatriaconta-1(33),3,5,7(36),29(35),30-hexaene-27-carbonyl]amino]-5-(diaminomethylideneamino)pentanoic acid
IUPAC
(2R)-2-[[(8S,9S,12R,15R,18R,21S,27R)-12-[(2R)-butan-2-yl]-21-[3-(diaminomethylideneamino)propyl]-10,13,16,19,22,25-hexaoxo-9-[[(2R)-5-oxopyrrolidine-2-carbonyl]amino]-8,15-di(propan-2-yl)-2,11,14,17,20,23,26,30,32-nonazapentacyclo[16.14.2.13,7.129,32.04,33]hexatriaconta-1(33),3,5,7(36),29(35),30-hexaene-27-carbonyl]amino]-5-(diaminomethylideneamino)pentanoic acid

Properties

Computed structural properties

XLogP
-1
Topological polar surface area
462 Ų
Hydrogen bond donors
15
Hydrogen bond acceptors
14
Rotatable bonds
17
Heavy atoms
82
Formal charge
0
Complexity
2,400

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Compound notes

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