(2S)-2-[[(2S)-2-(benzylamino)-3-phenylpropanoyl]amino]-N-[(3S)-6-(diaminomethylideneamino)-1-(4-nitrophenyl)-2-oxohexan-3-yl]-3-methylbutanamide

C34H43N7O5 — CID 10326658

About (2S)-2-[[(2S)-2-(benzylamino)-3-phenylpropanoyl]amino]-N-[(3S)-6-(diaminomethylideneamino)-1-(4-nitrophenyl)-2-oxohexan-3-yl]-3-methylbutanamide

(2S)-2-[[(2S)-2-(benzylamino)-3-phenylpropanoyl]amino]-N-[(3S)-6-(diaminomethylideneamino)-1-(4-nitrophenyl)-2-oxohexan-3-yl]-3-methylbutanamide (PubChem CID 10326658) has the molecular formula C34H43N7O5 and a molecular weight of 629.76 g/mol. Its IUPAC name is (2S)-2-[[(2S)-2-(benzylamino)-3-phenylpropanoyl]amino]-N-[(3S)-6-(diaminomethylideneamino)-1-(4-nitrophenyl)-2-oxohexan-3-yl]-3-methylbutanamide.

Molecular Properties

• Compound Name: (2S)-2-[[(2S)-2-(benzylamino)-3-phenylpropanoyl]amino]-N-[(3S)-6-(diaminomethylideneamino)-1-(4-nitrophenyl)-2-oxohexan-3-yl]-3-methylbutanamide
• PubChem CID: 10326658
• Molecular Formula: C34H43N7O5
• Molecular Weight: 629.76 g/mol
• Exact Mass: 629.33
• IUPAC Name: (2S)-2-[[(2S)-2-(benzylamino)-3-phenylpropanoyl]amino]-N-[(3S)-6-(diaminomethylideneamino)-1-(4-nitrophenyl)-2-oxohexan-3-yl]-3-methylbutanamide
• SMILES: CC(C)[C@H](NC(=O)[C@H](Cc1ccccc1)NCc1ccccc1)C(=O)N[C@@H](CCCN=C(N)N)C(=O)Cc1ccc([N+](=O)[O-])cc1
• InChI: InChI=1S/C34H43N7O5/c1-23(2)31(40-32(43)29(20-24-10-5-3-6-11-24)38-22-26-12-7-4-8-13-26)33(44)39-28(14-9-19-37-34(35)36)30(42)21-25-15-17-27(18-16-25)41(45)46/h3-8,10-13,15-18,23,28-29,31,38H,9,14,19-22H2,1-2H3,(H,39,44)(H,40,43)(H4,35,36,37)/t28-,29-,31-/m0/s1
• InChIKey: YBDCSUFJCRKEFG-QMOZSOIISA-N
• XLogP: 2.79
• TPSA: 194.84 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 7
• Rotatable Bonds: 18
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	629.76
LogP ≤ 5	2.79
H-Bond Donors ≤ 5	5
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'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[(2S)-2-(benzylamino)-3-phenylpropanoyl]amino]-N-[(3S)-6-(diaminomethylideneamino)-1-(4-nitrophenyl)-2-oxohexan-3-yl]-3-methylbutanamide?

The IUPAC name of (2S)-2-[[(2S)-2-(benzylamino)-3-phenylpropanoyl]amino]-N-[(3S)-6-(diaminomethylideneamino)-1-(4-nitrophenyl)-2-oxohexan-3-yl]-3-methylbutanamide (CID 10326658) is (2S)-2-[[(2S)-2-(benzylamino)-3-phenylpropanoyl]amino]-N-[(3S)-6-(diaminomethylideneamino)-1-(4-nitrophenyl)-2-oxohexan-3-yl]-3-methylbutanamide.

What is the SMILES notation for (2S)-2-[[(2S)-2-(benzylamino)-3-phenylpropanoyl]amino]-N-[(3S)-6-(diaminomethylideneamino)-1-(4-nitrophenyl)-2-oxohexan-3-yl]-3-methylbutanamide?

The canonical SMILES for (2S)-2-[[(2S)-2-(benzylamino)-3-phenylpropanoyl]amino]-N-[(3S)-6-(diaminomethylideneamino)-1-(4-nitrophenyl)-2-oxohexan-3-yl]-3-methylbutanamide is CC(C)[C@H](NC(=O)[C@H](Cc1ccccc1)NCc1ccccc1)C(=O)N[C@@H](CCCN=C(N)N)C(=O)Cc1ccc([N+](=O)[O-])cc1.

What is the InChIKey of (2S)-2-[[(2S)-2-(benzylamino)-3-phenylpropanoyl]amino]-N-[(3S)-6-(diaminomethylideneamino)-1-(4-nitrophenyl)-2-oxohexan-3-yl]-3-methylbutanamide?

The InChIKey is YBDCSUFJCRKEFG-QMOZSOIISA-N. The full InChI is InChI=1S/C34H43N7O5/c1-23(2)31(40-32(43)29(20-24-10-5-3-6-11-24)38-22-26-12-7-4-8-13-26)33(44)39-28(14-9-19-37-34(35)36)30(42)21-25-15-17-27(18-16-25)41(45)46/h3-8,10-13,15-18,23,28-29,31,38H,9,14,19-22H2,1-2H3,(H,39,44)(H,40,43)(H4,35,36,37)/t28-,29-,31-/m0/s1.

What are the key properties of (2S)-2-[[(2S)-2-(benzylamino)-3-phenylpropanoyl]amino]-N-[(3S)-6-(diaminomethylideneamino)-1-(4-nitrophenyl)-2-oxohexan-3-yl]-3-methylbutanamide?

(2S)-2-[[(2S)-2-(benzylamino)-3-phenylpropanoyl]amino]-N-[(3S)-6-(diaminomethylideneamino)-1-(4-nitrophenyl)-2-oxohexan-3-yl]-3-methylbutanamide has a molecular weight of 629.76 g/mol, XLogP of 2.79, 18 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-[[(2S)-2-(benzylamino)-3-phenylpropanoyl]amino]-N-[(3S)-6-(diaminomethylideneamino)-1-(4-nitrophenyl)-2-oxohexan-3-yl]-3-methylbutanamide is sourced from PubChem (CID 10326658), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).