(Z)-7-[(1R,2E,5S)-5-[(2R)-2-[[(4S)-4-amino-4-carboxybutanoyl]amino]-3-(carboxymethylamino)-3-oxopropyl]sulfanyl-2-[(E)-oct-2-enylidene]-3-oxocyclopentyl]hept-5-enoic acid

C30H45N3O9S — CID 124527074

IUPAC(Z)-7-[(1R,2E,5S)-5-[(2R)-2-[[(4S)-4-amino-4-carboxybutanoyl]amino]-3-(carboxymethylamino)-3-oxopropyl]sulfanyl-2-[(E)-oct-2-enylidene]-3-oxocyclopentyl]hept-5-enoic acid
SMILESCCCCC/C=C/C=C1/C(=O)C[C@H](SC[C@H](NC(=O)CC[C@H](N)C(=O)O)C(=O)NCC(=O)O)[C@@H]1C/C=C\CCCC(=O)O
InChIInChI=1S/C30H45N3O9S/c1-2-3-4-5-6-9-12-20-21(13-10-7-8-11-14-27(36)37)25(17-24(20)34)43-19-23(29(40)32-18-28(38)39)33-26(35)16-15-22(31)30(41)42/h6-7,9-10,12,21-23,25H,2-5,8,11,13-19,31H2,1H3,(H,32,40)(H,33,35)(H,36,37)(H,38,39)(H,41,42)/b9-6+,10-7-,20-12+/t21-,22+,23+,25+/m1/s1
InChIKeyPJVSKAKTGJJITI-LBUYSFNNSA-N
MW623.77 g/mol
LogP2.82
Rot. Bonds22

About (Z)-7-[(1R,2E,5S)-5-[(2R)-2-[[(4S)-4-amino-4-carboxybutanoyl]amino]-3-(carboxymethylamino)-3-oxopropyl]sulfanyl-2-[(E)-oct-2-enylidene]-3-oxocyclopentyl]hept-5-enoic acid

(Z)-7-[(1R,2E,5S)-5-[(2R)-2-[[(4S)-4-amino-4-carboxybutanoyl]amino]-3-(carboxymethylamino)-3-oxopropyl]sulfanyl-2-[(E)-oct-2-enylidene]-3-oxocyclopentyl]hept-5-enoic acid (PubChem CID 124527074) has the molecular formula C30H45N3O9S and a molecular weight of 623.77 g/mol. Its IUPAC name is (Z)-7-[(1R,2E,5S)-5-[(2R)-2-[[(4S)-4-amino-4-carboxybutanoyl]amino]-3-(carboxymethylamino)-3-oxopropyl]sulfanyl-2-[(E)-oct-2-enylidene]-3-oxocyclopentyl]hept-5-enoic acid.

Molecular Properties

Compound Name(Z)-7-[(1R,2E,5S)-5-[(2R)-2-[[(4S)-4-amino-4-carboxybutanoyl]amino]-3-(carboxymethylamino)-3-oxopropyl]sulfanyl-2-[(E)-oct-2-enylidene]-3-oxocyclopentyl]hept-5-enoic acid
PubChem CID124527074
Molecular FormulaC30H45N3O9S
Molecular Weight623.77 g/mol
Exact Mass623.29
IUPAC Name(Z)-7-[(1R,2E,5S)-5-[(2R)-2-[[(4S)-4-amino-4-carboxybutanoyl]amino]-3-(carboxymethylamino)-3-oxopropyl]sulfanyl-2-[(E)-oct-2-enylidene]-3-oxocyclopentyl]hept-5-enoic acid
SMILESCCCCC/C=C/C=C1/C(=O)C[C@H](SC[C@H](NC(=O)CC[C@H](N)C(=O)O)C(=O)NCC(=O)O)[C@@H]1C/C=C\CCCC(=O)O
InChIInChI=1S/C30H45N3O9S/c1-2-3-4-5-6-9-12-20-21(13-10-7-8-11-14-27(36)37)25(17-24(20)34)43-19-23(29(40)32-18-28(38)39)33-26(35)16-15-22(31)30(41)42/h6-7,9-10,12,21-23,25H,2-5,8,11,13-19,31H2,1H3,(H,32,40)(H,33,35)(H,36,37)(H,38,39)(H,41,42)/b9-6+,10-7-,20-12+/t21-,22+,23+,25+/m1/s1
InChIKeyPJVSKAKTGJJITI-LBUYSFNNSA-N
XLogP2.82
TPSA213.19 Ų
H-Bond Donors6
H-Bond Acceptors8
Rotatable Bonds22
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500623.77
LogP ≤ 52.82
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze (Z)-7-[(1R,2E,5S)-5-[(2R)-2-[[(4S)-4-amino-4-carboxybutanoyl]amino]-3-(carboxymethylamino)-3-oxopropyl]sulfanyl-2-[(E)-oct-2-enylidene]-3-oxocyclopentyl]hept-5-enoic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of (Z)-7-[(1R,2E,5S)-5-[(2R)-2-[[(4S)-4-amino-4-carboxybutanoyl]amino]-3-(carboxymethylamino)-3-oxopropyl]sulfanyl-2-[(E)-oct-2-enylidene]-3-oxocyclopentyl]hept-5-enoic acid?
The IUPAC name of (Z)-7-[(1R,2E,5S)-5-[(2R)-2-[[(4S)-4-amino-4-carboxybutanoyl]amino]-3-(carboxymethylamino)-3-oxopropyl]sulfanyl-2-[(E)-oct-2-enylidene]-3-oxocyclopentyl]hept-5-enoic acid (CID 124527074) is (Z)-7-[(1R,2E,5S)-5-[(2R)-2-[[(4S)-4-amino-4-carboxybutanoyl]amino]-3-(carboxymethylamino)-3-oxopropyl]sulfanyl-2-[(E)-oct-2-enylidene]-3-oxocyclopentyl]hept-5-enoic acid.
What is the SMILES notation for (Z)-7-[(1R,2E,5S)-5-[(2R)-2-[[(4S)-4-amino-4-carboxybutanoyl]amino]-3-(carboxymethylamino)-3-oxopropyl]sulfanyl-2-[(E)-oct-2-enylidene]-3-oxocyclopentyl]hept-5-enoic acid?
The canonical SMILES for (Z)-7-[(1R,2E,5S)-5-[(2R)-2-[[(4S)-4-amino-4-carboxybutanoyl]amino]-3-(carboxymethylamino)-3-oxopropyl]sulfanyl-2-[(E)-oct-2-enylidene]-3-oxocyclopentyl]hept-5-enoic acid is CCCCC/C=C/C=C1/C(=O)C[C@H](SC[C@H](NC(=O)CC[C@H](N)C(=O)O)C(=O)NCC(=O)O)[C@@H]1C/C=C\CCCC(=O)O.
What is the InChIKey of (Z)-7-[(1R,2E,5S)-5-[(2R)-2-[[(4S)-4-amino-4-carboxybutanoyl]amino]-3-(carboxymethylamino)-3-oxopropyl]sulfanyl-2-[(E)-oct-2-enylidene]-3-oxocyclopentyl]hept-5-enoic acid?
The InChIKey is PJVSKAKTGJJITI-LBUYSFNNSA-N. The full InChI is InChI=1S/C30H45N3O9S/c1-2-3-4-5-6-9-12-20-21(13-10-7-8-11-14-27(36)37)25(17-24(20)34)43-19-23(29(40)32-18-28(38)39)33-26(35)16-15-22(31)30(41)42/h6-7,9-10,12,21-23,25H,2-5,8,11,13-19,31H2,1H3,(H,32,40)(H,33,35)(H,36,37)(H,38,39)(H,41,42)/b9-6+,10-7-,20-12+/t21-,22+,23+,25+/m1/s1.
What are the key properties of (Z)-7-[(1R,2E,5S)-5-[(2R)-2-[[(4S)-4-amino-4-carboxybutanoyl]amino]-3-(carboxymethylamino)-3-oxopropyl]sulfanyl-2-[(E)-oct-2-enylidene]-3-oxocyclopentyl]hept-5-enoic acid?
(Z)-7-[(1R,2E,5S)-5-[(2R)-2-[[(4S)-4-amino-4-carboxybutanoyl]amino]-3-(carboxymethylamino)-3-oxopropyl]sulfanyl-2-[(E)-oct-2-enylidene]-3-oxocyclopentyl]hept-5-enoic acid has a molecular weight of 623.77 g/mol, XLogP of 2.82, 22 rotatable bonds, 6 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-7-[(1R,2E,5S)-5-[(2R)-2-[[(4S)-4-amino-4-carboxybutanoyl]amino]-3-(carboxymethylamino)-3-oxopropyl]sulfanyl-2-[(E)-oct-2-enylidene]-3-oxocyclopentyl]hept-5-enoic acid is sourced from PubChem (CID 124527074), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).