benzyl 2-[2-[1-[1-[2-[(2-amino-3-methylbutanoyl)amino]heptanoyl]pyrrolidine-2-carbonyl]pyrrolidin-2-yl]-2-oxoethyl]-5-[[(Z)-N'-nitrocarbamimidoyl]amino]pentanoate

C36H56N8O8 — CID 172974558

About benzyl 2-[2-[1-[1-[2-[(2-amino-3-methylbutanoyl)amino]heptanoyl]pyrrolidine-2-carbonyl]pyrrolidin-2-yl]-2-oxoethyl]-5-[[(Z)-N'-nitrocarbamimidoyl]amino]pentanoate

benzyl 2-[2-[1-[1-[2-[(2-amino-3-methylbutanoyl)amino]heptanoyl]pyrrolidine-2-carbonyl]pyrrolidin-2-yl]-2-oxoethyl]-5-[[(Z)-N'-nitrocarbamimidoyl]amino]pentanoate (PubChem CID 172974558) has the molecular formula C36H56N8O8 and a molecular weight of 728.89 g/mol. Its IUPAC name is benzyl 2-[2-[1-[1-[2-[(2-amino-3-methylbutanoyl)amino]heptanoyl]pyrrolidine-2-carbonyl]pyrrolidin-2-yl]-2-oxoethyl]-5-[[(Z)-N'-nitrocarbamimidoyl]amino]pentanoate.

Molecular Properties

• Compound Name: benzyl 2-[2-[1-[1-[2-[(2-amino-3-methylbutanoyl)amino]heptanoyl]pyrrolidine-2-carbonyl]pyrrolidin-2-yl]-2-oxoethyl]-5-[[(Z)-N'-nitrocarbamimidoyl]amino]pentanoate
• PubChem CID: 172974558
• Molecular Formula: C36H56N8O8
• Molecular Weight: 728.89 g/mol
• Exact Mass: 728.42
• IUPAC Name: benzyl 2-[2-[1-[1-[2-[(2-amino-3-methylbutanoyl)amino]heptanoyl]pyrrolidine-2-carbonyl]pyrrolidin-2-yl]-2-oxoethyl]-5-[[(Z)-N'-nitrocarbamimidoyl]amino]pentanoate
• SMILES: CCCCCC(NC(=O)C(N)C(C)C)C(=O)N1CCCC1C(=O)N1CCCC1C(=O)CC(CCCN/C(N)=N\[N+](=O)[O-])C(=O)OCc1ccccc1
• InChI: InChI=1S/C36H56N8O8/c1-4-5-7-16-27(40-32(46)31(37)24(2)3)33(47)43-21-12-18-29(43)34(48)42-20-11-17-28(42)30(45)22-26(15-10-19-39-36(38)41-44(50)51)35(49)52-23-25-13-8-6-9-14-25/h6,8-9,13-14,24,26-29,31H,4-5,7,10-12,15-23,37H2,1-3H3,(H,40,46)(H3,38,39,41)
• InChIKey: VHRWEHYTBNKDBD-UHFFFAOYSA-N
• XLogP: 2.21
• TPSA: 232.66 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 9
• Rotatable Bonds: 20
• Heavy Atoms: 52
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	728.89
LogP ≤ 5	2.21
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	9

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 benzyl 2-[2-[1-[1-[2-[(2-amino-3-methylbutanoyl)amino]heptanoyl]pyrrolidine-2-carbonyl]pyrrolidin-2-yl]-2-oxoethyl]-5-[[(Z)-N'-nitrocarbamimidoyl]amino]pentanoate?

The IUPAC name of benzyl 2-[2-[1-[1-[2-[(2-amino-3-methylbutanoyl)amino]heptanoyl]pyrrolidine-2-carbonyl]pyrrolidin-2-yl]-2-oxoethyl]-5-[[(Z)-N'-nitrocarbamimidoyl]amino]pentanoate (CID 172974558) is benzyl 2-[2-[1-[1-[2-[(2-amino-3-methylbutanoyl)amino]heptanoyl]pyrrolidine-2-carbonyl]pyrrolidin-2-yl]-2-oxoethyl]-5-[[(Z)-N'-nitrocarbamimidoyl]amino]pentanoate.

What is the SMILES notation for benzyl 2-[2-[1-[1-[2-[(2-amino-3-methylbutanoyl)amino]heptanoyl]pyrrolidine-2-carbonyl]pyrrolidin-2-yl]-2-oxoethyl]-5-[[(Z)-N'-nitrocarbamimidoyl]amino]pentanoate?

The canonical SMILES for benzyl 2-[2-[1-[1-[2-[(2-amino-3-methylbutanoyl)amino]heptanoyl]pyrrolidine-2-carbonyl]pyrrolidin-2-yl]-2-oxoethyl]-5-[[(Z)-N'-nitrocarbamimidoyl]amino]pentanoate is CCCCCC(NC(=O)C(N)C(C)C)C(=O)N1CCCC1C(=O)N1CCCC1C(=O)CC(CCCN/C(N)=N\[N+](=O)[O-])C(=O)OCc1ccccc1.

What is the InChIKey of benzyl 2-[2-[1-[1-[2-[(2-amino-3-methylbutanoyl)amino]heptanoyl]pyrrolidine-2-carbonyl]pyrrolidin-2-yl]-2-oxoethyl]-5-[[(Z)-N'-nitrocarbamimidoyl]amino]pentanoate?

The InChIKey is VHRWEHYTBNKDBD-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H56N8O8/c1-4-5-7-16-27(40-32(46)31(37)24(2)3)33(47)43-21-12-18-29(43)34(48)42-20-11-17-28(42)30(45)22-26(15-10-19-39-36(38)41-44(50)51)35(49)52-23-25-13-8-6-9-14-25/h6,8-9,13-14,24,26-29,31H,4-5,7,10-12,15-23,37H2,1-3H3,(H,40,46)(H3,38,39,41).

What are the key properties of benzyl 2-[2-[1-[1-[2-[(2-amino-3-methylbutanoyl)amino]heptanoyl]pyrrolidine-2-carbonyl]pyrrolidin-2-yl]-2-oxoethyl]-5-[[(Z)-N'-nitrocarbamimidoyl]amino]pentanoate?

benzyl 2-[2-[1-[1-[2-[(2-amino-3-methylbutanoyl)amino]heptanoyl]pyrrolidine-2-carbonyl]pyrrolidin-2-yl]-2-oxoethyl]-5-[[(Z)-N'-nitrocarbamimidoyl]amino]pentanoate has a molecular weight of 728.89 g/mol, XLogP of 2.21, 20 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for benzyl 2-[2-[1-[1-[2-[(2-amino-3-methylbutanoyl)amino]heptanoyl]pyrrolidine-2-carbonyl]pyrrolidin-2-yl]-2-oxoethyl]-5-[[(Z)-N'-nitrocarbamimidoyl]amino]pentanoate is sourced from PubChem (CID 172974558), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).