(6Z,9R,11Z,14Z)-9-[(2R)-2-[[(4R)-4-amino-4-carboxybutanoyl]amino]-3-(carboxymethylamino)-3-oxopropyl]sulfanyl-5-oxoicosa-6,11,14-trienoic acid

C30H47N3O9S — CID 129374471

About (6Z,9R,11Z,14Z)-9-[(2R)-2-[[(4R)-4-amino-4-carboxybutanoyl]amino]-3-(carboxymethylamino)-3-oxopropyl]sulfanyl-5-oxoicosa-6,11,14-trienoic acid

(6Z,9R,11Z,14Z)-9-[(2R)-2-[[(4R)-4-amino-4-carboxybutanoyl]amino]-3-(carboxymethylamino)-3-oxopropyl]sulfanyl-5-oxoicosa-6,11,14-trienoic acid (PubChem CID 129374471) has the molecular formula C30H47N3O9S and a molecular weight of 625.79 g/mol. Its IUPAC name is (6Z,9R,11Z,14Z)-9-[(2R)-2-[[(4R)-4-amino-4-carboxybutanoyl]amino]-3-(carboxymethylamino)-3-oxopropyl]sulfanyl-5-oxoicosa-6,11,14-trienoic acid.

Molecular Properties

• Compound Name: (6Z,9R,11Z,14Z)-9-[(2R)-2-[[(4R)-4-amino-4-carboxybutanoyl]amino]-3-(carboxymethylamino)-3-oxopropyl]sulfanyl-5-oxoicosa-6,11,14-trienoic acid
• PubChem CID: 129374471
• Molecular Formula: C30H47N3O9S
• Molecular Weight: 625.79 g/mol
• Exact Mass: 625.30
• IUPAC Name: (6Z,9R,11Z,14Z)-9-[(2R)-2-[[(4R)-4-amino-4-carboxybutanoyl]amino]-3-(carboxymethylamino)-3-oxopropyl]sulfanyl-5-oxoicosa-6,11,14-trienoic acid
• SMILES: CCCCC/C=C\C/C=C\C[C@H](C/C=C\C(=O)CCCC(=O)O)SC[C@H](NC(=O)CC[C@@H](N)C(=O)O)C(=O)NCC(=O)O
• InChI: InChI=1S/C30H47N3O9S/c1-2-3-4-5-6-7-8-9-10-15-23(16-11-13-22(34)14-12-17-27(36)37)43-21-25(29(40)32-20-28(38)39)33-26(35)19-18-24(31)30(41)42/h6-7,9-11,13,23-25H,2-5,8,12,14-21,31H2,1H3,(H,32,40)(H,33,35)(H,36,37)(H,38,39)(H,41,42)/b7-6-,10-9-,13-11-/t23-,24-,25+/m1/s1
• InChIKey: HUKLMIHNCYZKON-GEXDFYTJSA-N
• XLogP: 3.21
• TPSA: 213.19 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 8
• Rotatable Bonds: 26
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	625.79
LogP ≤ 5	3.21
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	8

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'}

Frequently Asked Questions

What is the IUPAC name of (6Z,9R,11Z,14Z)-9-[(2R)-2-[[(4R)-4-amino-4-carboxybutanoyl]amino]-3-(carboxymethylamino)-3-oxopropyl]sulfanyl-5-oxoicosa-6,11,14-trienoic acid?

The IUPAC name of (6Z,9R,11Z,14Z)-9-[(2R)-2-[[(4R)-4-amino-4-carboxybutanoyl]amino]-3-(carboxymethylamino)-3-oxopropyl]sulfanyl-5-oxoicosa-6,11,14-trienoic acid (CID 129374471) is (6Z,9R,11Z,14Z)-9-[(2R)-2-[[(4R)-4-amino-4-carboxybutanoyl]amino]-3-(carboxymethylamino)-3-oxopropyl]sulfanyl-5-oxoicosa-6,11,14-trienoic acid.

What is the SMILES notation for (6Z,9R,11Z,14Z)-9-[(2R)-2-[[(4R)-4-amino-4-carboxybutanoyl]amino]-3-(carboxymethylamino)-3-oxopropyl]sulfanyl-5-oxoicosa-6,11,14-trienoic acid?

The canonical SMILES for (6Z,9R,11Z,14Z)-9-[(2R)-2-[[(4R)-4-amino-4-carboxybutanoyl]amino]-3-(carboxymethylamino)-3-oxopropyl]sulfanyl-5-oxoicosa-6,11,14-trienoic acid is CCCCC/C=C\C/C=C\C[C@H](C/C=C\C(=O)CCCC(=O)O)SC[C@H](NC(=O)CC[C@@H](N)C(=O)O)C(=O)NCC(=O)O.

What is the InChIKey of (6Z,9R,11Z,14Z)-9-[(2R)-2-[[(4R)-4-amino-4-carboxybutanoyl]amino]-3-(carboxymethylamino)-3-oxopropyl]sulfanyl-5-oxoicosa-6,11,14-trienoic acid?

The InChIKey is HUKLMIHNCYZKON-GEXDFYTJSA-N. The full InChI is InChI=1S/C30H47N3O9S/c1-2-3-4-5-6-7-8-9-10-15-23(16-11-13-22(34)14-12-17-27(36)37)43-21-25(29(40)32-20-28(38)39)33-26(35)19-18-24(31)30(41)42/h6-7,9-11,13,23-25H,2-5,8,12,14-21,31H2,1H3,(H,32,40)(H,33,35)(H,36,37)(H,38,39)(H,41,42)/b7-6-,10-9-,13-11-/t23-,24-,25+/m1/s1.

What are the key properties of (6Z,9R,11Z,14Z)-9-[(2R)-2-[[(4R)-4-amino-4-carboxybutanoyl]amino]-3-(carboxymethylamino)-3-oxopropyl]sulfanyl-5-oxoicosa-6,11,14-trienoic acid?

(6Z,9R,11Z,14Z)-9-[(2R)-2-[[(4R)-4-amino-4-carboxybutanoyl]amino]-3-(carboxymethylamino)-3-oxopropyl]sulfanyl-5-oxoicosa-6,11,14-trienoic acid has a molecular weight of 625.79 g/mol, XLogP of 3.21, 26 rotatable bonds, 6 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (6Z,9R,11Z,14Z)-9-[(2R)-2-[[(4R)-4-amino-4-carboxybutanoyl]amino]-3-(carboxymethylamino)-3-oxopropyl]sulfanyl-5-oxoicosa-6,11,14-trienoic acid is sourced from PubChem (CID 129374471), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).