1-[1-[2-[(2-amino-3-methylbutanoyl)amino]heptanoyl]pyrrolidine-2-carbonyl]-N-[6-[[(E)-N'-nitrocarbamimidoyl]amino]-2-oxo-1-phenylhexan-3-yl]pyrrolidine-2-carboxamide

C35H55N9O7 — CID 172955045

About 1-[1-[2-[(2-amino-3-methylbutanoyl)amino]heptanoyl]pyrrolidine-2-carbonyl]-N-[6-[[(E)-N'-nitrocarbamimidoyl]amino]-2-oxo-1-phenylhexan-3-yl]pyrrolidine-2-carboxamide

1-[1-[2-[(2-amino-3-methylbutanoyl)amino]heptanoyl]pyrrolidine-2-carbonyl]-N-[6-[[(E)-N'-nitrocarbamimidoyl]amino]-2-oxo-1-phenylhexan-3-yl]pyrrolidine-2-carboxamide (PubChem CID 172955045) has the molecular formula C35H55N9O7 and a molecular weight of 713.88 g/mol. Its IUPAC name is 1-[1-[2-[(2-amino-3-methylbutanoyl)amino]heptanoyl]pyrrolidine-2-carbonyl]-N-[6-[[(E)-N'-nitrocarbamimidoyl]amino]-2-oxo-1-phenylhexan-3-yl]pyrrolidine-2-carboxamide.

Molecular Properties

• Compound Name: 1-[1-[2-[(2-amino-3-methylbutanoyl)amino]heptanoyl]pyrrolidine-2-carbonyl]-N-[6-[[(E)-N'-nitrocarbamimidoyl]amino]-2-oxo-1-phenylhexan-3-yl]pyrrolidine-2-carboxamide
• PubChem CID: 172955045
• Molecular Formula: C35H55N9O7
• Molecular Weight: 713.88 g/mol
• Exact Mass: 713.42
• IUPAC Name: 1-[1-[2-[(2-amino-3-methylbutanoyl)amino]heptanoyl]pyrrolidine-2-carbonyl]-N-[6-[[(E)-N'-nitrocarbamimidoyl]amino]-2-oxo-1-phenylhexan-3-yl]pyrrolidine-2-carboxamide
• SMILES: CCCCCC(NC(=O)C(N)C(C)C)C(=O)N1CCCC1C(=O)N1CCCC1C(=O)NC(CCCN/C(N)=N/[N+](=O)[O-])C(=O)Cc1ccccc1
• InChI: InChI=1S/C35H55N9O7/c1-4-5-7-15-26(40-32(47)30(36)23(2)3)33(48)43-21-12-18-28(43)34(49)42-20-11-17-27(42)31(46)39-25(16-10-19-38-35(37)41-44(50)51)29(45)22-24-13-8-6-9-14-24/h6,8-9,13-14,23,25-28,30H,4-5,7,10-12,15-22,36H2,1-3H3,(H,39,46)(H,40,47)(H3,37,38,41)
• InChIKey: AXZHFQGXWBFWRM-UHFFFAOYSA-N
• XLogP: 1.19
• TPSA: 235.46 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 8
• Rotatable Bonds: 19
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	713.88
LogP ≤ 5	1.19
H-Bond Donors ≤ 5	5
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'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'N-nitroso', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-[1-[2-[(2-amino-3-methylbutanoyl)amino]heptanoyl]pyrrolidine-2-carbonyl]-N-[6-[[(E)-N'-nitrocarbamimidoyl]amino]-2-oxo-1-phenylhexan-3-yl]pyrrolidine-2-carboxamide?

The IUPAC name of 1-[1-[2-[(2-amino-3-methylbutanoyl)amino]heptanoyl]pyrrolidine-2-carbonyl]-N-[6-[[(E)-N'-nitrocarbamimidoyl]amino]-2-oxo-1-phenylhexan-3-yl]pyrrolidine-2-carboxamide (CID 172955045) is 1-[1-[2-[(2-amino-3-methylbutanoyl)amino]heptanoyl]pyrrolidine-2-carbonyl]-N-[6-[[(E)-N'-nitrocarbamimidoyl]amino]-2-oxo-1-phenylhexan-3-yl]pyrrolidine-2-carboxamide.

What is the SMILES notation for 1-[1-[2-[(2-amino-3-methylbutanoyl)amino]heptanoyl]pyrrolidine-2-carbonyl]-N-[6-[[(E)-N'-nitrocarbamimidoyl]amino]-2-oxo-1-phenylhexan-3-yl]pyrrolidine-2-carboxamide?

The canonical SMILES for 1-[1-[2-[(2-amino-3-methylbutanoyl)amino]heptanoyl]pyrrolidine-2-carbonyl]-N-[6-[[(E)-N'-nitrocarbamimidoyl]amino]-2-oxo-1-phenylhexan-3-yl]pyrrolidine-2-carboxamide is CCCCCC(NC(=O)C(N)C(C)C)C(=O)N1CCCC1C(=O)N1CCCC1C(=O)NC(CCCN/C(N)=N/[N+](=O)[O-])C(=O)Cc1ccccc1.

What is the InChIKey of 1-[1-[2-[(2-amino-3-methylbutanoyl)amino]heptanoyl]pyrrolidine-2-carbonyl]-N-[6-[[(E)-N'-nitrocarbamimidoyl]amino]-2-oxo-1-phenylhexan-3-yl]pyrrolidine-2-carboxamide?

The InChIKey is AXZHFQGXWBFWRM-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H55N9O7/c1-4-5-7-15-26(40-32(47)30(36)23(2)3)33(48)43-21-12-18-28(43)34(49)42-20-11-17-27(42)31(46)39-25(16-10-19-38-35(37)41-44(50)51)29(45)22-24-13-8-6-9-14-24/h6,8-9,13-14,23,25-28,30H,4-5,7,10-12,15-22,36H2,1-3H3,(H,39,46)(H,40,47)(H3,37,38,41).

What are the key properties of 1-[1-[2-[(2-amino-3-methylbutanoyl)amino]heptanoyl]pyrrolidine-2-carbonyl]-N-[6-[[(E)-N'-nitrocarbamimidoyl]amino]-2-oxo-1-phenylhexan-3-yl]pyrrolidine-2-carboxamide?

1-[1-[2-[(2-amino-3-methylbutanoyl)amino]heptanoyl]pyrrolidine-2-carbonyl]-N-[6-[[(E)-N'-nitrocarbamimidoyl]amino]-2-oxo-1-phenylhexan-3-yl]pyrrolidine-2-carboxamide has a molecular weight of 713.88 g/mol, XLogP of 1.19, 19 rotatable bonds, 5 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[1-[2-[(2-amino-3-methylbutanoyl)amino]heptanoyl]pyrrolidine-2-carbonyl]-N-[6-[[(E)-N'-nitrocarbamimidoyl]amino]-2-oxo-1-phenylhexan-3-yl]pyrrolidine-2-carboxamide is sourced from PubChem (CID 172955045), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).