(2S)-2-[[2-[[(2S)-1-[(2S,3aS,7aS)-1-[(2R)-2-amino-5-(diaminomethylideneamino)pentanoyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carbonyl]pyrrolidine-2-carbonyl]amino]acetyl]amino]-3-phenylpropanoic acid

C31H46N8O6 — CID 10326629

About (2S)-2-[[2-[[(2S)-1-[(2S,3aS,7aS)-1-[(2R)-2-amino-5-(diaminomethylideneamino)pentanoyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carbonyl]pyrrolidine-2-carbonyl]amino]acetyl]amino]-3-phenylpropanoic acid

(2S)-2-[[2-[[(2S)-1-[(2S,3aS,7aS)-1-[(2R)-2-amino-5-(diaminomethylideneamino)pentanoyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carbonyl]pyrrolidine-2-carbonyl]amino]acetyl]amino]-3-phenylpropanoic acid (PubChem CID 10326629) has the molecular formula C31H46N8O6 and a molecular weight of 626.76 g/mol. Its IUPAC name is (2S)-2-[[2-[[(2S)-1-[(2S,3aS,7aS)-1-[(2R)-2-amino-5-(diaminomethylideneamino)pentanoyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carbonyl]pyrrolidine-2-carbonyl]amino]acetyl]amino]-3-phenylpropanoic acid.

Molecular Properties

• Compound Name: (2S)-2-[[2-[[(2S)-1-[(2S,3aS,7aS)-1-[(2R)-2-amino-5-(diaminomethylideneamino)pentanoyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carbonyl]pyrrolidine-2-carbonyl]amino]acetyl]amino]-3-phenylpropanoic acid
• PubChem CID: 10326629
• Molecular Formula: C31H46N8O6
• Molecular Weight: 626.76 g/mol
• Exact Mass: 626.35
• IUPAC Name: (2S)-2-[[2-[[(2S)-1-[(2S,3aS,7aS)-1-[(2R)-2-amino-5-(diaminomethylideneamino)pentanoyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carbonyl]pyrrolidine-2-carbonyl]amino]acetyl]amino]-3-phenylpropanoic acid
• SMILES: NC(N)=NCCC[C@@H](N)C(=O)N1[C@H](C(=O)N2CCC[C@H]2C(=O)NCC(=O)N[C@@H](Cc2ccccc2)C(=O)O)C[C@@H]2CCCC[C@@H]21
• InChI: InChI=1S/C31H46N8O6/c32-21(11-6-14-35-31(33)34)28(42)39-23-12-5-4-10-20(23)17-25(39)29(43)38-15-7-13-24(38)27(41)36-18-26(40)37-22(30(44)45)16-19-8-2-1-3-9-19/h1-3,8-9,20-25H,4-7,10-18,32H2,(H,36,41)(H,37,40)(H,44,45)(H4,33,34,35)/t20-,21+,22-,23-,24-,25-/m0/s1
• InChIKey: KOHPJNUCEAZKRV-INZDBNIQSA-N
• XLogP: -0.55
• TPSA: 226.54 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 7
• Rotatable Bonds: 13
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	626.76
LogP ≤ 5	-0.55
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	7

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 (2S)-2-[[2-[[(2S)-1-[(2S,3aS,7aS)-1-[(2R)-2-amino-5-(diaminomethylideneamino)pentanoyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carbonyl]pyrrolidine-2-carbonyl]amino]acetyl]amino]-3-phenylpropanoic acid?

The IUPAC name of (2S)-2-[[2-[[(2S)-1-[(2S,3aS,7aS)-1-[(2R)-2-amino-5-(diaminomethylideneamino)pentanoyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carbonyl]pyrrolidine-2-carbonyl]amino]acetyl]amino]-3-phenylpropanoic acid (CID 10326629) is (2S)-2-[[2-[[(2S)-1-[(2S,3aS,7aS)-1-[(2R)-2-amino-5-(diaminomethylideneamino)pentanoyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carbonyl]pyrrolidine-2-carbonyl]amino]acetyl]amino]-3-phenylpropanoic acid.

What is the SMILES notation for (2S)-2-[[2-[[(2S)-1-[(2S,3aS,7aS)-1-[(2R)-2-amino-5-(diaminomethylideneamino)pentanoyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carbonyl]pyrrolidine-2-carbonyl]amino]acetyl]amino]-3-phenylpropanoic acid?

The canonical SMILES for (2S)-2-[[2-[[(2S)-1-[(2S,3aS,7aS)-1-[(2R)-2-amino-5-(diaminomethylideneamino)pentanoyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carbonyl]pyrrolidine-2-carbonyl]amino]acetyl]amino]-3-phenylpropanoic acid is NC(N)=NCCC[C@@H](N)C(=O)N1[C@H](C(=O)N2CCC[C@H]2C(=O)NCC(=O)N[C@@H](Cc2ccccc2)C(=O)O)C[C@@H]2CCCC[C@@H]21.

What is the InChIKey of (2S)-2-[[2-[[(2S)-1-[(2S,3aS,7aS)-1-[(2R)-2-amino-5-(diaminomethylideneamino)pentanoyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carbonyl]pyrrolidine-2-carbonyl]amino]acetyl]amino]-3-phenylpropanoic acid?

The InChIKey is KOHPJNUCEAZKRV-INZDBNIQSA-N. The full InChI is InChI=1S/C31H46N8O6/c32-21(11-6-14-35-31(33)34)28(42)39-23-12-5-4-10-20(23)17-25(39)29(43)38-15-7-13-24(38)27(41)36-18-26(40)37-22(30(44)45)16-19-8-2-1-3-9-19/h1-3,8-9,20-25H,4-7,10-18,32H2,(H,36,41)(H,37,40)(H,44,45)(H4,33,34,35)/t20-,21+,22-,23-,24-,25-/m0/s1.

What are the key properties of (2S)-2-[[2-[[(2S)-1-[(2S,3aS,7aS)-1-[(2R)-2-amino-5-(diaminomethylideneamino)pentanoyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carbonyl]pyrrolidine-2-carbonyl]amino]acetyl]amino]-3-phenylpropanoic acid?

(2S)-2-[[2-[[(2S)-1-[(2S,3aS,7aS)-1-[(2R)-2-amino-5-(diaminomethylideneamino)pentanoyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carbonyl]pyrrolidine-2-carbonyl]amino]acetyl]amino]-3-phenylpropanoic acid has a molecular weight of 626.76 g/mol, XLogP of -0.55, 13 rotatable bonds, 6 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-[[2-[[(2S)-1-[(2S,3aS,7aS)-1-[(2R)-2-amino-5-(diaminomethylideneamino)pentanoyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carbonyl]pyrrolidine-2-carbonyl]amino]acetyl]amino]-3-phenylpropanoic acid is sourced from PubChem (CID 10326629), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).