(2R)-2-[[(2R)-2-[[(2R)-2-amino-3-phenylpropanoyl]amino]-4-phenylbutanoyl]amino]-N-[(2R)-1-(4-carbamimidoyl-1,4-diazepan-1-yl)-6-(diaminomethylideneamino)-1-oxohexan-2-yl]-4-methylpentanamide

C38H59N11O4 — CID 167031629

About (2R)-2-[[(2R)-2-[[(2R)-2-amino-3-phenylpropanoyl]amino]-4-phenylbutanoyl]amino]-N-[(2R)-1-(4-carbamimidoyl-1,4-diazepan-1-yl)-6-(diaminomethylideneamino)-1-oxohexan-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)-6-(diaminomethylideneamino)-1-oxohexan-2-yl]-4-methylpentanamide (PubChem CID 167031629) has the molecular formula C38H59N11O4 and a molecular weight of 733.96 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)-6-(diaminomethylideneamino)-1-oxohexan-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)-6-(diaminomethylideneamino)-1-oxohexan-2-yl]-4-methylpentanamide
• PubChem CID: 167031629
• Molecular Formula: C38H59N11O4
• Molecular Weight: 733.96 g/mol
• Exact Mass: 733.48
• 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)-6-(diaminomethylideneamino)-1-oxohexan-2-yl]-4-methylpentanamide
• SMILES: [H]/N=C(\N)N1CCCN(C(=O)[C@@H](CCCCN=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/C38H59N11O4/c1-26(2)24-32(35(52)46-31(16-9-10-19-44-37(40)41)36(53)48-20-11-21-49(23-22-48)38(42)43)47-34(51)30(18-17-27-12-5-3-6-13-27)45-33(50)29(39)25-28-14-7-4-8-15-28/h3-8,12-15,26,29-32H,9-11,16-25,39H2,1-2H3,(H3,42,43)(H,45,50)(H,46,52)(H,47,51)(H4,40,41,44)/t29-,30-,31-,32-/m1/s1
• InChIKey: ZLNVJOKSWDNKRI-SEVDZJIVSA-N
• XLogP: 0.56
• TPSA: 251.14 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 7
• Rotatable Bonds: 19
• Heavy Atoms: 53
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	733.96
LogP ≤ 5	0.56
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)-6-(diaminomethylideneamino)-1-oxohexan-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)-6-(diaminomethylideneamino)-1-oxohexan-2-yl]-4-methylpentanamide (CID 167031629) is (2R)-2-[[(2R)-2-[[(2R)-2-amino-3-phenylpropanoyl]amino]-4-phenylbutanoyl]amino]-N-[(2R)-1-(4-carbamimidoyl-1,4-diazepan-1-yl)-6-(diaminomethylideneamino)-1-oxohexan-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)-6-(diaminomethylideneamino)-1-oxohexan-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)-6-(diaminomethylideneamino)-1-oxohexan-2-yl]-4-methylpentanamide is [H]/N=C(\N)N1CCCN(C(=O)[C@@H](CCCCN=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)-6-(diaminomethylideneamino)-1-oxohexan-2-yl]-4-methylpentanamide?

The InChIKey is ZLNVJOKSWDNKRI-SEVDZJIVSA-N. The full InChI is InChI=1S/C38H59N11O4/c1-26(2)24-32(35(52)46-31(16-9-10-19-44-37(40)41)36(53)48-20-11-21-49(23-22-48)38(42)43)47-34(51)30(18-17-27-12-5-3-6-13-27)45-33(50)29(39)25-28-14-7-4-8-15-28/h3-8,12-15,26,29-32H,9-11,16-25,39H2,1-2H3,(H3,42,43)(H,45,50)(H,46,52)(H,47,51)(H4,40,41,44)/t29-,30-,31-,32-/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)-6-(diaminomethylideneamino)-1-oxohexan-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)-6-(diaminomethylideneamino)-1-oxohexan-2-yl]-4-methylpentanamide has a molecular weight of 733.96 g/mol, XLogP of 0.56, 19 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)-6-(diaminomethylideneamino)-1-oxohexan-2-yl]-4-methylpentanamide is sourced from PubChem (CID 167031629), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).