(3S)-3-[[(2S,3aS,6R,7aS)-6-hydroxy-1-[(2R)-2-[[(2R)-2-hydroxy-3-(4-hydroxyphenyl)propanoyl]amino]-4-methylpentanoyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carbonyl]amino]-6-(diaminomethylideneamino)hexanoic acid

C31H48N6O8 — CID 101408545

About (3S)-3-[[(2S,3aS,6R,7aS)-6-hydroxy-1-[(2R)-2-[[(2R)-2-hydroxy-3-(4-hydroxyphenyl)propanoyl]amino]-4-methylpentanoyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carbonyl]amino]-6-(diaminomethylideneamino)hexanoic acid

(3S)-3-[[(2S,3aS,6R,7aS)-6-hydroxy-1-[(2R)-2-[[(2R)-2-hydroxy-3-(4-hydroxyphenyl)propanoyl]amino]-4-methylpentanoyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carbonyl]amino]-6-(diaminomethylideneamino)hexanoic acid (PubChem CID 101408545) has the molecular formula C31H48N6O8 and a molecular weight of 632.76 g/mol. Its IUPAC name is (3S)-3-[[(2S,3aS,6R,7aS)-6-hydroxy-1-[(2R)-2-[[(2R)-2-hydroxy-3-(4-hydroxyphenyl)propanoyl]amino]-4-methylpentanoyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carbonyl]amino]-6-(diaminomethylideneamino)hexanoic acid.

Molecular Properties

• Compound Name: (3S)-3-[[(2S,3aS,6R,7aS)-6-hydroxy-1-[(2R)-2-[[(2R)-2-hydroxy-3-(4-hydroxyphenyl)propanoyl]amino]-4-methylpentanoyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carbonyl]amino]-6-(diaminomethylideneamino)hexanoic acid
• PubChem CID: 101408545
• Molecular Formula: C31H48N6O8
• Molecular Weight: 632.76 g/mol
• Exact Mass: 632.35
• IUPAC Name: (3S)-3-[[(2S,3aS,6R,7aS)-6-hydroxy-1-[(2R)-2-[[(2R)-2-hydroxy-3-(4-hydroxyphenyl)propanoyl]amino]-4-methylpentanoyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carbonyl]amino]-6-(diaminomethylideneamino)hexanoic acid
• SMILES: CC(C)C[C@@H](NC(=O)[C@H](O)Cc1ccc(O)cc1)C(=O)N1[C@H](C(=O)N[C@@H](CCCN=C(N)N)CC(=O)O)C[C@@H]2CC[C@@H](O)C[C@@H]21
• InChI: InChI=1S/C31H48N6O8/c1-17(2)12-23(36-29(44)26(40)13-18-5-8-21(38)9-6-18)30(45)37-24-16-22(39)10-7-19(24)14-25(37)28(43)35-20(15-27(41)42)4-3-11-34-31(32)33/h5-6,8-9,17,19-20,22-26,38-40H,3-4,7,10-16H2,1-2H3,(H,35,43)(H,36,44)(H,41,42)(H4,32,33,34)/t19-,20-,22+,23+,24-,25-,26+/m0/s1
• InChIKey: BIPVDJKNUUXLGS-HASRRMFUSA-N
• XLogP: -0.03
• TPSA: 240.90 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 8
• Rotatable Bonds: 15
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	632.76
LogP ≤ 5	-0.03
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'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 (3S)-3-[[(2S,3aS,6R,7aS)-6-hydroxy-1-[(2R)-2-[[(2R)-2-hydroxy-3-(4-hydroxyphenyl)propanoyl]amino]-4-methylpentanoyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carbonyl]amino]-6-(diaminomethylideneamino)hexanoic acid?

The IUPAC name of (3S)-3-[[(2S,3aS,6R,7aS)-6-hydroxy-1-[(2R)-2-[[(2R)-2-hydroxy-3-(4-hydroxyphenyl)propanoyl]amino]-4-methylpentanoyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carbonyl]amino]-6-(diaminomethylideneamino)hexanoic acid (CID 101408545) is (3S)-3-[[(2S,3aS,6R,7aS)-6-hydroxy-1-[(2R)-2-[[(2R)-2-hydroxy-3-(4-hydroxyphenyl)propanoyl]amino]-4-methylpentanoyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carbonyl]amino]-6-(diaminomethylideneamino)hexanoic acid.

What is the SMILES notation for (3S)-3-[[(2S,3aS,6R,7aS)-6-hydroxy-1-[(2R)-2-[[(2R)-2-hydroxy-3-(4-hydroxyphenyl)propanoyl]amino]-4-methylpentanoyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carbonyl]amino]-6-(diaminomethylideneamino)hexanoic acid?

The canonical SMILES for (3S)-3-[[(2S,3aS,6R,7aS)-6-hydroxy-1-[(2R)-2-[[(2R)-2-hydroxy-3-(4-hydroxyphenyl)propanoyl]amino]-4-methylpentanoyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carbonyl]amino]-6-(diaminomethylideneamino)hexanoic acid is CC(C)C[C@@H](NC(=O)[C@H](O)Cc1ccc(O)cc1)C(=O)N1[C@H](C(=O)N[C@@H](CCCN=C(N)N)CC(=O)O)C[C@@H]2CC[C@@H](O)C[C@@H]21.

What is the InChIKey of (3S)-3-[[(2S,3aS,6R,7aS)-6-hydroxy-1-[(2R)-2-[[(2R)-2-hydroxy-3-(4-hydroxyphenyl)propanoyl]amino]-4-methylpentanoyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carbonyl]amino]-6-(diaminomethylideneamino)hexanoic acid?

The InChIKey is BIPVDJKNUUXLGS-HASRRMFUSA-N. The full InChI is InChI=1S/C31H48N6O8/c1-17(2)12-23(36-29(44)26(40)13-18-5-8-21(38)9-6-18)30(45)37-24-16-22(39)10-7-19(24)14-25(37)28(43)35-20(15-27(41)42)4-3-11-34-31(32)33/h5-6,8-9,17,19-20,22-26,38-40H,3-4,7,10-16H2,1-2H3,(H,35,43)(H,36,44)(H,41,42)(H4,32,33,34)/t19-,20-,22+,23+,24-,25-,26+/m0/s1.

What are the key properties of (3S)-3-[[(2S,3aS,6R,7aS)-6-hydroxy-1-[(2R)-2-[[(2R)-2-hydroxy-3-(4-hydroxyphenyl)propanoyl]amino]-4-methylpentanoyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carbonyl]amino]-6-(diaminomethylideneamino)hexanoic acid?

(3S)-3-[[(2S,3aS,6R,7aS)-6-hydroxy-1-[(2R)-2-[[(2R)-2-hydroxy-3-(4-hydroxyphenyl)propanoyl]amino]-4-methylpentanoyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carbonyl]amino]-6-(diaminomethylideneamino)hexanoic acid has a molecular weight of 632.76 g/mol, XLogP of -0.03, 15 rotatable bonds, 8 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (3S)-3-[[(2S,3aS,6R,7aS)-6-hydroxy-1-[(2R)-2-[[(2R)-2-hydroxy-3-(4-hydroxyphenyl)propanoyl]amino]-4-methylpentanoyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carbonyl]amino]-6-(diaminomethylideneamino)hexanoic acid is sourced from PubChem (CID 101408545), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).