(3aS,7aS)-N-[5-(diaminomethylideneamino)-1-oxopentan-2-yl]-1-[(2S)-2-(hexanoylamino)-3-(4-hydroxyphenyl)propanoyl]-6-hydroxy-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxamide

C30H46N6O6 — CID 163194731

About (3aS,7aS)-N-[5-(diaminomethylideneamino)-1-oxopentan-2-yl]-1-[(2S)-2-(hexanoylamino)-3-(4-hydroxyphenyl)propanoyl]-6-hydroxy-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxamide

(3aS,7aS)-N-[5-(diaminomethylideneamino)-1-oxopentan-2-yl]-1-[(2S)-2-(hexanoylamino)-3-(4-hydroxyphenyl)propanoyl]-6-hydroxy-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxamide (PubChem CID 163194731) has the molecular formula C30H46N6O6 and a molecular weight of 586.73 g/mol. Its IUPAC name is (3aS,7aS)-N-[5-(diaminomethylideneamino)-1-oxopentan-2-yl]-1-[(2S)-2-(hexanoylamino)-3-(4-hydroxyphenyl)propanoyl]-6-hydroxy-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxamide.

Molecular Properties

• Compound Name: (3aS,7aS)-N-[5-(diaminomethylideneamino)-1-oxopentan-2-yl]-1-[(2S)-2-(hexanoylamino)-3-(4-hydroxyphenyl)propanoyl]-6-hydroxy-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxamide
• PubChem CID: 163194731
• Molecular Formula: C30H46N6O6
• Molecular Weight: 586.73 g/mol
• Exact Mass: 586.35
• IUPAC Name: (3aS,7aS)-N-[5-(diaminomethylideneamino)-1-oxopentan-2-yl]-1-[(2S)-2-(hexanoylamino)-3-(4-hydroxyphenyl)propanoyl]-6-hydroxy-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxamide
• SMILES: CCCCCC(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N1C(C(=O)NC(C=O)CCCN=C(N)N)C[C@@H]2CCC(O)C[C@@H]21
• InChI: InChI=1S/C30H46N6O6/c1-2-3-4-7-27(40)35-24(15-19-8-11-22(38)12-9-19)29(42)36-25-17-23(39)13-10-20(25)16-26(36)28(41)34-21(18-37)6-5-14-33-30(31)32/h8-9,11-12,18,20-21,23-26,38-39H,2-7,10,13-17H2,1H3,(H,34,41)(H,35,40)(H4,31,32,33)/t20-,21?,23?,24-,25-,26?/m0/s1
• InChIKey: NYGVGDLVEMUBNK-KYLFSUAXSA-N
• XLogP: 0.87
• TPSA: 200.44 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 7
• Rotatable Bonds: 15
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	586.73
LogP ≤ 5	0.87
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (3aS,7aS)-N-[5-(diaminomethylideneamino)-1-oxopentan-2-yl]-1-[(2S)-2-(hexanoylamino)-3-(4-hydroxyphenyl)propanoyl]-6-hydroxy-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxamide?

The IUPAC name of (3aS,7aS)-N-[5-(diaminomethylideneamino)-1-oxopentan-2-yl]-1-[(2S)-2-(hexanoylamino)-3-(4-hydroxyphenyl)propanoyl]-6-hydroxy-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxamide (CID 163194731) is (3aS,7aS)-N-[5-(diaminomethylideneamino)-1-oxopentan-2-yl]-1-[(2S)-2-(hexanoylamino)-3-(4-hydroxyphenyl)propanoyl]-6-hydroxy-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxamide.

What is the SMILES notation for (3aS,7aS)-N-[5-(diaminomethylideneamino)-1-oxopentan-2-yl]-1-[(2S)-2-(hexanoylamino)-3-(4-hydroxyphenyl)propanoyl]-6-hydroxy-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxamide?

The canonical SMILES for (3aS,7aS)-N-[5-(diaminomethylideneamino)-1-oxopentan-2-yl]-1-[(2S)-2-(hexanoylamino)-3-(4-hydroxyphenyl)propanoyl]-6-hydroxy-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxamide is CCCCCC(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N1C(C(=O)NC(C=O)CCCN=C(N)N)C[C@@H]2CCC(O)C[C@@H]21.

What is the InChIKey of (3aS,7aS)-N-[5-(diaminomethylideneamino)-1-oxopentan-2-yl]-1-[(2S)-2-(hexanoylamino)-3-(4-hydroxyphenyl)propanoyl]-6-hydroxy-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxamide?

The InChIKey is NYGVGDLVEMUBNK-KYLFSUAXSA-N. The full InChI is InChI=1S/C30H46N6O6/c1-2-3-4-7-27(40)35-24(15-19-8-11-22(38)12-9-19)29(42)36-25-17-23(39)13-10-20(25)16-26(36)28(41)34-21(18-37)6-5-14-33-30(31)32/h8-9,11-12,18,20-21,23-26,38-39H,2-7,10,13-17H2,1H3,(H,34,41)(H,35,40)(H4,31,32,33)/t20-,21?,23?,24-,25-,26?/m0/s1.

What are the key properties of (3aS,7aS)-N-[5-(diaminomethylideneamino)-1-oxopentan-2-yl]-1-[(2S)-2-(hexanoylamino)-3-(4-hydroxyphenyl)propanoyl]-6-hydroxy-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxamide?

(3aS,7aS)-N-[5-(diaminomethylideneamino)-1-oxopentan-2-yl]-1-[(2S)-2-(hexanoylamino)-3-(4-hydroxyphenyl)propanoyl]-6-hydroxy-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxamide has a molecular weight of 586.73 g/mol, XLogP of 0.87, 15 rotatable bonds, 6 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (3aS,7aS)-N-[5-(diaminomethylideneamino)-1-oxopentan-2-yl]-1-[(2S)-2-(hexanoylamino)-3-(4-hydroxyphenyl)propanoyl]-6-hydroxy-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxamide is sourced from PubChem (CID 163194731), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).