(3R)-3-[[(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]-4-[[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]amino]-4-oxobutanoic acid

C33H49N9O7 — CID 15945894

About (3R)-3-[[(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]-4-[[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]amino]-4-oxobutanoic acid

(3R)-3-[[(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]-4-[[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]amino]-4-oxobutanoic acid (PubChem CID 15945894) has the molecular formula C33H49N9O7 and a molecular weight of 683.81 g/mol. Its IUPAC name is (3R)-3-[[(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]-4-[[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]amino]-4-oxobutanoic acid.

Molecular Properties

• Compound Name: (3R)-3-[[(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]-4-[[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]amino]-4-oxobutanoic acid
• PubChem CID: 15945894
• Molecular Formula: C33H49N9O7
• Molecular Weight: 683.81 g/mol
• Exact Mass: 683.38
• IUPAC Name: (3R)-3-[[(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]-4-[[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]amino]-4-oxobutanoic acid
• SMILES: NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H](CC(=O)O)NC(=O)[C@@H]1CCCN1C(=O)[C@@H]1C[C@@H]2CCCC[C@@H]2N1C(=O)[C@H](N)CCCN=C(N)N
• InChI: InChI=1S/C33H49N9O7/c34-21(11-6-14-38-33(36)37)31(48)42-24-12-5-4-10-20(24)17-26(42)32(49)41-15-7-13-25(41)30(47)40-23(18-27(43)44)29(46)39-22(28(35)45)16-19-8-2-1-3-9-19/h1-3,8-9,20-26H,4-7,10-18,34H2,(H2,35,45)(H,39,46)(H,40,47)(H,43,44)(H4,36,37,38)/t20-,21+,22-,23+,24-,25-,26-/m0/s1
• InChIKey: QEHHEOIZPPCKEL-PQNCETMFSA-N
• XLogP: -1.31
• TPSA: 269.63 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 8
• Rotatable Bonds: 15
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	683.81
LogP ≤ 5	-1.31
H-Bond Donors ≤ 5	7
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 (3R)-3-[[(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]-4-[[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]amino]-4-oxobutanoic acid?

The IUPAC name of (3R)-3-[[(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]-4-[[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]amino]-4-oxobutanoic acid (CID 15945894) is (3R)-3-[[(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]-4-[[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]amino]-4-oxobutanoic acid.

What is the SMILES notation for (3R)-3-[[(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]-4-[[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]amino]-4-oxobutanoic acid?

The canonical SMILES for (3R)-3-[[(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]-4-[[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]amino]-4-oxobutanoic acid is NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H](CC(=O)O)NC(=O)[C@@H]1CCCN1C(=O)[C@@H]1C[C@@H]2CCCC[C@@H]2N1C(=O)[C@H](N)CCCN=C(N)N.

What is the InChIKey of (3R)-3-[[(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]-4-[[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]amino]-4-oxobutanoic acid?

The InChIKey is QEHHEOIZPPCKEL-PQNCETMFSA-N. The full InChI is InChI=1S/C33H49N9O7/c34-21(11-6-14-38-33(36)37)31(48)42-24-12-5-4-10-20(24)17-26(42)32(49)41-15-7-13-25(41)30(47)40-23(18-27(43)44)29(46)39-22(28(35)45)16-19-8-2-1-3-9-19/h1-3,8-9,20-26H,4-7,10-18,34H2,(H2,35,45)(H,39,46)(H,40,47)(H,43,44)(H4,36,37,38)/t20-,21+,22-,23+,24-,25-,26-/m0/s1.

What are the key properties of (3R)-3-[[(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]-4-[[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]amino]-4-oxobutanoic acid?

(3R)-3-[[(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]-4-[[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]amino]-4-oxobutanoic acid has a molecular weight of 683.81 g/mol, XLogP of -1.31, 15 rotatable bonds, 7 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (3R)-3-[[(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]-4-[[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]amino]-4-oxobutanoic acid is sourced from PubChem (CID 15945894), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).