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

C42H60N8O9 — CID 172965607

About benzyl 2-[2-[1-[1-[2-[(2-amino-3-phenylmethoxybutanoyl)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-phenylmethoxybutanoyl)amino]heptanoyl]pyrrolidine-2-carbonyl]pyrrolidin-2-yl]-2-oxoethyl]-5-[[(Z)-N'-nitrocarbamimidoyl]amino]pentanoate (PubChem CID 172965607) has the molecular formula C42H60N8O9 and a molecular weight of 820.99 g/mol. Its IUPAC name is benzyl 2-[2-[1-[1-[2-[(2-amino-3-phenylmethoxybutanoyl)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-phenylmethoxybutanoyl)amino]heptanoyl]pyrrolidine-2-carbonyl]pyrrolidin-2-yl]-2-oxoethyl]-5-[[(Z)-N'-nitrocarbamimidoyl]amino]pentanoate
• PubChem CID: 172965607
• Molecular Formula: C42H60N8O9
• Molecular Weight: 820.99 g/mol
• Exact Mass: 820.45
• IUPAC Name: benzyl 2-[2-[1-[1-[2-[(2-amino-3-phenylmethoxybutanoyl)amino]heptanoyl]pyrrolidine-2-carbonyl]pyrrolidin-2-yl]-2-oxoethyl]-5-[[(Z)-N'-nitrocarbamimidoyl]amino]pentanoate
• SMILES: CCCCCC(NC(=O)C(N)C(C)OCc1ccccc1)C(=O)N1CCCC1C(=O)N1CCCC1C(=O)CC(CCCN/C(N)=N\[N+](=O)[O-])C(=O)OCc1ccccc1
• InChI: InChI=1S/C42H60N8O9/c1-3-4-7-20-33(46-38(52)37(43)29(2)58-27-30-15-8-5-9-16-30)39(53)49-25-14-22-35(49)40(54)48-24-13-21-34(48)36(51)26-32(19-12-23-45-42(44)47-50(56)57)41(55)59-28-31-17-10-6-11-18-31/h5-6,8-11,15-18,29,32-35,37H,3-4,7,12-14,19-28,43H2,1-2H3,(H,46,52)(H3,44,45,47)
• InChIKey: OYVUPRLSHBYOQD-UHFFFAOYSA-N
• XLogP: 3.16
• TPSA: 241.89 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 10
• Rotatable Bonds: 23
• Heavy Atoms: 59
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	820.99
LogP ≤ 5	3.16
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	10

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-phenylmethoxybutanoyl)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-phenylmethoxybutanoyl)amino]heptanoyl]pyrrolidine-2-carbonyl]pyrrolidin-2-yl]-2-oxoethyl]-5-[[(Z)-N'-nitrocarbamimidoyl]amino]pentanoate (CID 172965607) is benzyl 2-[2-[1-[1-[2-[(2-amino-3-phenylmethoxybutanoyl)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-phenylmethoxybutanoyl)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-phenylmethoxybutanoyl)amino]heptanoyl]pyrrolidine-2-carbonyl]pyrrolidin-2-yl]-2-oxoethyl]-5-[[(Z)-N'-nitrocarbamimidoyl]amino]pentanoate is CCCCCC(NC(=O)C(N)C(C)OCc1ccccc1)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-phenylmethoxybutanoyl)amino]heptanoyl]pyrrolidine-2-carbonyl]pyrrolidin-2-yl]-2-oxoethyl]-5-[[(Z)-N'-nitrocarbamimidoyl]amino]pentanoate?

The InChIKey is OYVUPRLSHBYOQD-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H60N8O9/c1-3-4-7-20-33(46-38(52)37(43)29(2)58-27-30-15-8-5-9-16-30)39(53)49-25-14-22-35(49)40(54)48-24-13-21-34(48)36(51)26-32(19-12-23-45-42(44)47-50(56)57)41(55)59-28-31-17-10-6-11-18-31/h5-6,8-11,15-18,29,32-35,37H,3-4,7,12-14,19-28,43H2,1-2H3,(H,46,52)(H3,44,45,47).

What are the key properties of benzyl 2-[2-[1-[1-[2-[(2-amino-3-phenylmethoxybutanoyl)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-phenylmethoxybutanoyl)amino]heptanoyl]pyrrolidine-2-carbonyl]pyrrolidin-2-yl]-2-oxoethyl]-5-[[(Z)-N'-nitrocarbamimidoyl]amino]pentanoate has a molecular weight of 820.99 g/mol, XLogP of 3.16, 23 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for benzyl 2-[2-[1-[1-[2-[(2-amino-3-phenylmethoxybutanoyl)amino]heptanoyl]pyrrolidine-2-carbonyl]pyrrolidin-2-yl]-2-oxoethyl]-5-[[(Z)-N'-nitrocarbamimidoyl]amino]pentanoate is sourced from PubChem (CID 172965607), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).