(2S,3aS,7aS)-1-[(4R)-4-[[(2S)-6-amino-2-[(4-methoxybenzoyl)amino]hexanoyl]amino]-4-carboxybutanoyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid

C28H40N4O8 — CID 15631063

About (2S,3aS,7aS)-1-[(4R)-4-[[(2S)-6-amino-2-[(4-methoxybenzoyl)amino]hexanoyl]amino]-4-carboxybutanoyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid

(2S,3aS,7aS)-1-[(4R)-4-[[(2S)-6-amino-2-[(4-methoxybenzoyl)amino]hexanoyl]amino]-4-carboxybutanoyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid (PubChem CID 15631063) has the molecular formula C28H40N4O8 and a molecular weight of 560.65 g/mol. Its IUPAC name is (2S,3aS,7aS)-1-[(4R)-4-[[(2S)-6-amino-2-[(4-methoxybenzoyl)amino]hexanoyl]amino]-4-carboxybutanoyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid.

Molecular Properties

• Compound Name: (2S,3aS,7aS)-1-[(4R)-4-[[(2S)-6-amino-2-[(4-methoxybenzoyl)amino]hexanoyl]amino]-4-carboxybutanoyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid
• PubChem CID: 15631063
• Molecular Formula: C28H40N4O8
• Molecular Weight: 560.65 g/mol
• Exact Mass: 560.28
• IUPAC Name: (2S,3aS,7aS)-1-[(4R)-4-[[(2S)-6-amino-2-[(4-methoxybenzoyl)amino]hexanoyl]amino]-4-carboxybutanoyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid
• SMILES: COc1ccc(C(=O)N[C@@H](CCCCN)C(=O)N[C@H](CCC(=O)N2[C@H](C(=O)O)C[C@@H]3CCCC[C@@H]32)C(=O)O)cc1
• InChI: InChI=1S/C28H40N4O8/c1-40-19-11-9-17(10-12-19)25(34)30-20(7-4-5-15-29)26(35)31-21(27(36)37)13-14-24(33)32-22-8-3-2-6-18(22)16-23(32)28(38)39/h9-12,18,20-23H,2-8,13-16,29H2,1H3,(H,30,34)(H,31,35)(H,36,37)(H,38,39)/t18-,20-,21+,22-,23-/m0/s1
• InChIKey: ZNOJDRWWNODXGJ-LCNLMQJVSA-N
• XLogP: 1.52
• TPSA: 188.36 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 7
• Rotatable Bonds: 14
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	560.65
LogP ≤ 5	1.52
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (2S,3aS,7aS)-1-[(4R)-4-[[(2S)-6-amino-2-[(4-methoxybenzoyl)amino]hexanoyl]amino]-4-carboxybutanoyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid?

The IUPAC name of (2S,3aS,7aS)-1-[(4R)-4-[[(2S)-6-amino-2-[(4-methoxybenzoyl)amino]hexanoyl]amino]-4-carboxybutanoyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid (CID 15631063) is (2S,3aS,7aS)-1-[(4R)-4-[[(2S)-6-amino-2-[(4-methoxybenzoyl)amino]hexanoyl]amino]-4-carboxybutanoyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid.

What is the SMILES notation for (2S,3aS,7aS)-1-[(4R)-4-[[(2S)-6-amino-2-[(4-methoxybenzoyl)amino]hexanoyl]amino]-4-carboxybutanoyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid?

The canonical SMILES for (2S,3aS,7aS)-1-[(4R)-4-[[(2S)-6-amino-2-[(4-methoxybenzoyl)amino]hexanoyl]amino]-4-carboxybutanoyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid is COc1ccc(C(=O)N[C@@H](CCCCN)C(=O)N[C@H](CCC(=O)N2[C@H](C(=O)O)C[C@@H]3CCCC[C@@H]32)C(=O)O)cc1.

What is the InChIKey of (2S,3aS,7aS)-1-[(4R)-4-[[(2S)-6-amino-2-[(4-methoxybenzoyl)amino]hexanoyl]amino]-4-carboxybutanoyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid?

The InChIKey is ZNOJDRWWNODXGJ-LCNLMQJVSA-N. The full InChI is InChI=1S/C28H40N4O8/c1-40-19-11-9-17(10-12-19)25(34)30-20(7-4-5-15-29)26(35)31-21(27(36)37)13-14-24(33)32-22-8-3-2-6-18(22)16-23(32)28(38)39/h9-12,18,20-23H,2-8,13-16,29H2,1H3,(H,30,34)(H,31,35)(H,36,37)(H,38,39)/t18-,20-,21+,22-,23-/m0/s1.

What are the key properties of (2S,3aS,7aS)-1-[(4R)-4-[[(2S)-6-amino-2-[(4-methoxybenzoyl)amino]hexanoyl]amino]-4-carboxybutanoyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid?

(2S,3aS,7aS)-1-[(4R)-4-[[(2S)-6-amino-2-[(4-methoxybenzoyl)amino]hexanoyl]amino]-4-carboxybutanoyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid has a molecular weight of 560.65 g/mol, XLogP of 1.52, 14 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (2S,3aS,7aS)-1-[(4R)-4-[[(2S)-6-amino-2-[(4-methoxybenzoyl)amino]hexanoyl]amino]-4-carboxybutanoyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid is sourced from PubChem (CID 15631063), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).