(2R)-2-[[(2R)-2-[[(2R)-2-amino-3-phenylpropanoyl]amino]-4-phenylbutanoyl]amino]-N-[(2R)-1-(4-carbamimidoyl-1,4-diazepan-1-yl)-7-(diaminomethylideneamino)-1-oxoheptan-2-yl]-4-methylpentanamide

C39H61N11O4 — CID 130335726

About (2R)-2-[[(2R)-2-[[(2R)-2-amino-3-phenylpropanoyl]amino]-4-phenylbutanoyl]amino]-N-[(2R)-1-(4-carbamimidoyl-1,4-diazepan-1-yl)-7-(diaminomethylideneamino)-1-oxoheptan-2-yl]-4-methylpentanamide

(2R)-2-[[(2R)-2-[[(2R)-2-amino-3-phenylpropanoyl]amino]-4-phenylbutanoyl]amino]-N-[(2R)-1-(4-carbamimidoyl-1,4-diazepan-1-yl)-7-(diaminomethylideneamino)-1-oxoheptan-2-yl]-4-methylpentanamide (PubChem CID 130335726) has the molecular formula C39H61N11O4 and a molecular weight of 747.99 g/mol. Its IUPAC name is (2R)-2-[[(2R)-2-[[(2R)-2-amino-3-phenylpropanoyl]amino]-4-phenylbutanoyl]amino]-N-[(2R)-1-(4-carbamimidoyl-1,4-diazepan-1-yl)-7-(diaminomethylideneamino)-1-oxoheptan-2-yl]-4-methylpentanamide.

Molecular Properties

• Compound Name: (2R)-2-[[(2R)-2-[[(2R)-2-amino-3-phenylpropanoyl]amino]-4-phenylbutanoyl]amino]-N-[(2R)-1-(4-carbamimidoyl-1,4-diazepan-1-yl)-7-(diaminomethylideneamino)-1-oxoheptan-2-yl]-4-methylpentanamide
• PubChem CID: 130335726
• Molecular Formula: C39H61N11O4
• Molecular Weight: 747.99 g/mol
• Exact Mass: 747.49
• IUPAC Name: (2R)-2-[[(2R)-2-[[(2R)-2-amino-3-phenylpropanoyl]amino]-4-phenylbutanoyl]amino]-N-[(2R)-1-(4-carbamimidoyl-1,4-diazepan-1-yl)-7-(diaminomethylideneamino)-1-oxoheptan-2-yl]-4-methylpentanamide
• SMILES: [H]/N=C(\N)N1CCCN(C(=O)[C@@H](CCCCCN=C(N)N)NC(=O)[C@@H](CC(C)C)NC(=O)[C@@H](CCc2ccccc2)NC(=O)[C@H](N)Cc2ccccc2)CC1
• InChI: InChI=1S/C39H61N11O4/c1-27(2)25-33(36(53)47-32(17-10-5-11-20-45-38(41)42)37(54)49-21-12-22-50(24-23-49)39(43)44)48-35(52)31(19-18-28-13-6-3-7-14-28)46-34(51)30(40)26-29-15-8-4-9-16-29/h3-4,6-9,13-16,27,30-33H,5,10-12,17-26,40H2,1-2H3,(H3,43,44)(H,46,51)(H,47,53)(H,48,52)(H4,41,42,45)/t30-,31-,32-,33-/m1/s1
• InChIKey: QVXHKIDJZYOGBK-XEXPGFJZSA-N
• XLogP: 0.95
• TPSA: 251.14 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 7
• Rotatable Bonds: 20
• Heavy Atoms: 54
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	747.99
LogP ≤ 5	0.95
H-Bond Donors ≤ 5	8
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 (2R)-2-[[(2R)-2-[[(2R)-2-amino-3-phenylpropanoyl]amino]-4-phenylbutanoyl]amino]-N-[(2R)-1-(4-carbamimidoyl-1,4-diazepan-1-yl)-7-(diaminomethylideneamino)-1-oxoheptan-2-yl]-4-methylpentanamide?

The IUPAC name of (2R)-2-[[(2R)-2-[[(2R)-2-amino-3-phenylpropanoyl]amino]-4-phenylbutanoyl]amino]-N-[(2R)-1-(4-carbamimidoyl-1,4-diazepan-1-yl)-7-(diaminomethylideneamino)-1-oxoheptan-2-yl]-4-methylpentanamide (CID 130335726) is (2R)-2-[[(2R)-2-[[(2R)-2-amino-3-phenylpropanoyl]amino]-4-phenylbutanoyl]amino]-N-[(2R)-1-(4-carbamimidoyl-1,4-diazepan-1-yl)-7-(diaminomethylideneamino)-1-oxoheptan-2-yl]-4-methylpentanamide.

What is the SMILES notation for (2R)-2-[[(2R)-2-[[(2R)-2-amino-3-phenylpropanoyl]amino]-4-phenylbutanoyl]amino]-N-[(2R)-1-(4-carbamimidoyl-1,4-diazepan-1-yl)-7-(diaminomethylideneamino)-1-oxoheptan-2-yl]-4-methylpentanamide?

The canonical SMILES for (2R)-2-[[(2R)-2-[[(2R)-2-amino-3-phenylpropanoyl]amino]-4-phenylbutanoyl]amino]-N-[(2R)-1-(4-carbamimidoyl-1,4-diazepan-1-yl)-7-(diaminomethylideneamino)-1-oxoheptan-2-yl]-4-methylpentanamide is [H]/N=C(\N)N1CCCN(C(=O)[C@@H](CCCCCN=C(N)N)NC(=O)[C@@H](CC(C)C)NC(=O)[C@@H](CCc2ccccc2)NC(=O)[C@H](N)Cc2ccccc2)CC1.

What is the InChIKey of (2R)-2-[[(2R)-2-[[(2R)-2-amino-3-phenylpropanoyl]amino]-4-phenylbutanoyl]amino]-N-[(2R)-1-(4-carbamimidoyl-1,4-diazepan-1-yl)-7-(diaminomethylideneamino)-1-oxoheptan-2-yl]-4-methylpentanamide?

The InChIKey is QVXHKIDJZYOGBK-XEXPGFJZSA-N. The full InChI is InChI=1S/C39H61N11O4/c1-27(2)25-33(36(53)47-32(17-10-5-11-20-45-38(41)42)37(54)49-21-12-22-50(24-23-49)39(43)44)48-35(52)31(19-18-28-13-6-3-7-14-28)46-34(51)30(40)26-29-15-8-4-9-16-29/h3-4,6-9,13-16,27,30-33H,5,10-12,17-26,40H2,1-2H3,(H3,43,44)(H,46,51)(H,47,53)(H,48,52)(H4,41,42,45)/t30-,31-,32-,33-/m1/s1.

What are the key properties of (2R)-2-[[(2R)-2-[[(2R)-2-amino-3-phenylpropanoyl]amino]-4-phenylbutanoyl]amino]-N-[(2R)-1-(4-carbamimidoyl-1,4-diazepan-1-yl)-7-(diaminomethylideneamino)-1-oxoheptan-2-yl]-4-methylpentanamide?

(2R)-2-[[(2R)-2-[[(2R)-2-amino-3-phenylpropanoyl]amino]-4-phenylbutanoyl]amino]-N-[(2R)-1-(4-carbamimidoyl-1,4-diazepan-1-yl)-7-(diaminomethylideneamino)-1-oxoheptan-2-yl]-4-methylpentanamide has a molecular weight of 747.99 g/mol, XLogP of 0.95, 20 rotatable bonds, 8 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (2R)-2-[[(2R)-2-[[(2R)-2-amino-3-phenylpropanoyl]amino]-4-phenylbutanoyl]amino]-N-[(2R)-1-(4-carbamimidoyl-1,4-diazepan-1-yl)-7-(diaminomethylideneamino)-1-oxoheptan-2-yl]-4-methylpentanamide is sourced from PubChem (CID 130335726), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).