(2S,5R)-5-amino-N-[(4R,7S)-9-amino-7-(4-carbamimidoyl-1,4-diazepane-1-carbonyl)-2-methyl-5-oxononan-4-yl]-2-benzyl-4-oxo-6-phenylhexanamide

C36H53N7O4 — CID 58265314

About (2S,5R)-5-amino-N-[(4R,7S)-9-amino-7-(4-carbamimidoyl-1,4-diazepane-1-carbonyl)-2-methyl-5-oxononan-4-yl]-2-benzyl-4-oxo-6-phenylhexanamide

(2S,5R)-5-amino-N-[(4R,7S)-9-amino-7-(4-carbamimidoyl-1,4-diazepane-1-carbonyl)-2-methyl-5-oxononan-4-yl]-2-benzyl-4-oxo-6-phenylhexanamide (PubChem CID 58265314) has the molecular formula C36H53N7O4 and a molecular weight of 647.87 g/mol. Its IUPAC name is (2S,5R)-5-amino-N-[(4R,7S)-9-amino-7-(4-carbamimidoyl-1,4-diazepane-1-carbonyl)-2-methyl-5-oxononan-4-yl]-2-benzyl-4-oxo-6-phenylhexanamide.

Molecular Properties

• Compound Name: (2S,5R)-5-amino-N-[(4R,7S)-9-amino-7-(4-carbamimidoyl-1,4-diazepane-1-carbonyl)-2-methyl-5-oxononan-4-yl]-2-benzyl-4-oxo-6-phenylhexanamide
• PubChem CID: 58265314
• Molecular Formula: C36H53N7O4
• Molecular Weight: 647.87 g/mol
• Exact Mass: 647.42
• IUPAC Name: (2S,5R)-5-amino-N-[(4R,7S)-9-amino-7-(4-carbamimidoyl-1,4-diazepane-1-carbonyl)-2-methyl-5-oxononan-4-yl]-2-benzyl-4-oxo-6-phenylhexanamide
• SMILES: [H]/N=C(\N)N1CCCN(C(=O)[C@@H](CCN)CC(=O)[C@@H](CC(C)C)NC(=O)[C@H](CC(=O)[C@H](N)Cc2ccccc2)Cc2ccccc2)CC1
• InChI: InChI=1S/C36H53N7O4/c1-25(2)20-31(33(45)23-28(14-15-37)35(47)42-16-9-17-43(19-18-42)36(39)40)41-34(46)29(21-26-10-5-3-6-11-26)24-32(44)30(38)22-27-12-7-4-8-13-27/h3-8,10-13,25,28-31H,9,14-24,37-38H2,1-2H3,(H3,39,40)(H,41,46)/t28-,29-,30+,31+/m0/s1
• InChIKey: HNCHOFFOJGUPOI-SYQUUIDJSA-N
• XLogP: 2.26
• TPSA: 188.70 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 7
• Rotatable Bonds: 17
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	647.87
LogP ≤ 5	2.26
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (2S,5R)-5-amino-N-[(4R,7S)-9-amino-7-(4-carbamimidoyl-1,4-diazepane-1-carbonyl)-2-methyl-5-oxononan-4-yl]-2-benzyl-4-oxo-6-phenylhexanamide?

The IUPAC name of (2S,5R)-5-amino-N-[(4R,7S)-9-amino-7-(4-carbamimidoyl-1,4-diazepane-1-carbonyl)-2-methyl-5-oxononan-4-yl]-2-benzyl-4-oxo-6-phenylhexanamide (CID 58265314) is (2S,5R)-5-amino-N-[(4R,7S)-9-amino-7-(4-carbamimidoyl-1,4-diazepane-1-carbonyl)-2-methyl-5-oxononan-4-yl]-2-benzyl-4-oxo-6-phenylhexanamide.

What is the SMILES notation for (2S,5R)-5-amino-N-[(4R,7S)-9-amino-7-(4-carbamimidoyl-1,4-diazepane-1-carbonyl)-2-methyl-5-oxononan-4-yl]-2-benzyl-4-oxo-6-phenylhexanamide?

The canonical SMILES for (2S,5R)-5-amino-N-[(4R,7S)-9-amino-7-(4-carbamimidoyl-1,4-diazepane-1-carbonyl)-2-methyl-5-oxononan-4-yl]-2-benzyl-4-oxo-6-phenylhexanamide is [H]/N=C(\N)N1CCCN(C(=O)[C@@H](CCN)CC(=O)[C@@H](CC(C)C)NC(=O)[C@H](CC(=O)[C@H](N)Cc2ccccc2)Cc2ccccc2)CC1.

What is the InChIKey of (2S,5R)-5-amino-N-[(4R,7S)-9-amino-7-(4-carbamimidoyl-1,4-diazepane-1-carbonyl)-2-methyl-5-oxononan-4-yl]-2-benzyl-4-oxo-6-phenylhexanamide?

The InChIKey is HNCHOFFOJGUPOI-SYQUUIDJSA-N. The full InChI is InChI=1S/C36H53N7O4/c1-25(2)20-31(33(45)23-28(14-15-37)35(47)42-16-9-17-43(19-18-42)36(39)40)41-34(46)29(21-26-10-5-3-6-11-26)24-32(44)30(38)22-27-12-7-4-8-13-27/h3-8,10-13,25,28-31H,9,14-24,37-38H2,1-2H3,(H3,39,40)(H,41,46)/t28-,29-,30+,31+/m0/s1.

What are the key properties of (2S,5R)-5-amino-N-[(4R,7S)-9-amino-7-(4-carbamimidoyl-1,4-diazepane-1-carbonyl)-2-methyl-5-oxononan-4-yl]-2-benzyl-4-oxo-6-phenylhexanamide?

(2S,5R)-5-amino-N-[(4R,7S)-9-amino-7-(4-carbamimidoyl-1,4-diazepane-1-carbonyl)-2-methyl-5-oxononan-4-yl]-2-benzyl-4-oxo-6-phenylhexanamide has a molecular weight of 647.87 g/mol, XLogP of 2.26, 17 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (2S,5R)-5-amino-N-[(4R,7S)-9-amino-7-(4-carbamimidoyl-1,4-diazepane-1-carbonyl)-2-methyl-5-oxononan-4-yl]-2-benzyl-4-oxo-6-phenylhexanamide is sourced from PubChem (CID 58265314), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).