(2R)-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]-N-[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]butanediamide

C33H50N10O6 — CID 15947044

About (2R)-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]-N-[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]butanediamide

(2R)-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]-N-[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]butanediamide (PubChem CID 15947044) has the molecular formula C33H50N10O6 and a molecular weight of 682.83 g/mol. Its IUPAC name is (2R)-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]-N-[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]butanediamide.

Molecular Properties

• Compound Name: (2R)-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]-N-[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]butanediamide
• PubChem CID: 15947044
• Molecular Formula: C33H50N10O6
• Molecular Weight: 682.83 g/mol
• Exact Mass: 682.39
• IUPAC Name: (2R)-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]-N-[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]butanediamide
• SMILES: NC(=O)C[C@@H](NC(=O)[C@@H]1CCCN1C(=O)[C@@H]1C[C@@H]2CCCC[C@@H]2N1C(=O)[C@H](N)CCCN=C(N)N)C(=O)N[C@@H](Cc1ccccc1)C(N)=O
• InChI: InChI=1S/C33H50N10O6/c34-21(11-6-14-39-33(37)38)31(48)43-24-12-5-4-10-20(24)17-26(43)32(49)42-15-7-13-25(42)30(47)41-23(18-27(35)44)29(46)40-22(28(36)45)16-19-8-2-1-3-9-19/h1-3,8-9,20-26H,4-7,10-18,34H2,(H2,35,44)(H2,36,45)(H,40,46)(H,41,47)(H4,37,38,39)/t20-,21+,22-,23+,24-,25-,26-/m0/s1
• InChIKey: VHYKOBDFLSIJNW-PQNCETMFSA-N
• XLogP: -1.91
• TPSA: 275.42 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	682.83
LogP ≤ 5	-1.91
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 (2R)-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]-N-[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]butanediamide?

The IUPAC name of (2R)-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]-N-[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]butanediamide (CID 15947044) is (2R)-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]-N-[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]butanediamide.

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

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

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

The InChIKey is VHYKOBDFLSIJNW-PQNCETMFSA-N. The full InChI is InChI=1S/C33H50N10O6/c34-21(11-6-14-39-33(37)38)31(48)43-24-12-5-4-10-20(24)17-26(43)32(49)42-15-7-13-25(42)30(47)41-23(18-27(35)44)29(46)40-22(28(36)45)16-19-8-2-1-3-9-19/h1-3,8-9,20-26H,4-7,10-18,34H2,(H2,35,44)(H2,36,45)(H,40,46)(H,41,47)(H4,37,38,39)/t20-,21+,22-,23+,24-,25-,26-/m0/s1.

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

(2R)-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]-N-[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]butanediamide has a molecular weight of 682.83 g/mol, XLogP of -1.91, 15 rotatable bonds, 7 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (2R)-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]-N-[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]butanediamide is sourced from PubChem (CID 15947044), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).