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

C38H59N9O9 — CID 137158807

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

benzyl 2-[2-[1-[1-[2-[[2-[(2-aminoacetyl)amino]-3-methylbutanoyl]amino]heptanoyl]pyrrolidine-2-carbonyl]pyrrolidin-2-yl]-2-oxoethyl]-5-[[(E)-N'-nitrocarbamimidoyl]amino]pentanoate (PubChem CID 137158807) has the molecular formula C38H59N9O9 and a molecular weight of 785.94 g/mol. Its IUPAC name is benzyl 2-[2-[1-[1-[2-[[2-[(2-aminoacetyl)amino]-3-methylbutanoyl]amino]heptanoyl]pyrrolidine-2-carbonyl]pyrrolidin-2-yl]-2-oxoethyl]-5-[[(E)-N'-nitrocarbamimidoyl]amino]pentanoate.

Molecular Properties

• Compound Name: benzyl 2-[2-[1-[1-[2-[[2-[(2-aminoacetyl)amino]-3-methylbutanoyl]amino]heptanoyl]pyrrolidine-2-carbonyl]pyrrolidin-2-yl]-2-oxoethyl]-5-[[(E)-N'-nitrocarbamimidoyl]amino]pentanoate
• PubChem CID: 137158807
• Molecular Formula: C38H59N9O9
• Molecular Weight: 785.94 g/mol
• Exact Mass: 785.44
• IUPAC Name: benzyl 2-[2-[1-[1-[2-[[2-[(2-aminoacetyl)amino]-3-methylbutanoyl]amino]heptanoyl]pyrrolidine-2-carbonyl]pyrrolidin-2-yl]-2-oxoethyl]-5-[[(E)-N'-nitrocarbamimidoyl]amino]pentanoate
• SMILES: CCCCCC(NC(=O)C(NC(=O)CN)C(C)C)C(=O)N1CCCC1C(=O)N1CCCC1C(=O)CC(CCCN/C(N)=N/[N+](=O)[O-])C(=O)OCc1ccccc1
• InChI: InChI=1S/C38H59N9O9/c1-4-5-7-16-28(42-34(50)33(25(2)3)43-32(49)23-39)35(51)46-21-12-18-30(46)36(52)45-20-11-17-29(45)31(48)22-27(15-10-19-41-38(40)44-47(54)55)37(53)56-24-26-13-8-6-9-14-26/h6,8-9,13-14,25,27-30,33H,4-5,7,10-12,15-24,39H2,1-3H3,(H,42,50)(H,43,49)(H3,40,41,44)
• InChIKey: JSFKMYFLOAPXFN-UHFFFAOYSA-N
• XLogP: 1.33
• TPSA: 261.76 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 10
• Rotatable Bonds: 22
• Heavy Atoms: 56
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	785.94
LogP ≤ 5	1.33
H-Bond Donors ≤ 5	5
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-[(2-aminoacetyl)amino]-3-methylbutanoyl]amino]heptanoyl]pyrrolidine-2-carbonyl]pyrrolidin-2-yl]-2-oxoethyl]-5-[[(E)-N'-nitrocarbamimidoyl]amino]pentanoate?

The IUPAC name of benzyl 2-[2-[1-[1-[2-[[2-[(2-aminoacetyl)amino]-3-methylbutanoyl]amino]heptanoyl]pyrrolidine-2-carbonyl]pyrrolidin-2-yl]-2-oxoethyl]-5-[[(E)-N'-nitrocarbamimidoyl]amino]pentanoate (CID 137158807) is benzyl 2-[2-[1-[1-[2-[[2-[(2-aminoacetyl)amino]-3-methylbutanoyl]amino]heptanoyl]pyrrolidine-2-carbonyl]pyrrolidin-2-yl]-2-oxoethyl]-5-[[(E)-N'-nitrocarbamimidoyl]amino]pentanoate.

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

The canonical SMILES for benzyl 2-[2-[1-[1-[2-[[2-[(2-aminoacetyl)amino]-3-methylbutanoyl]amino]heptanoyl]pyrrolidine-2-carbonyl]pyrrolidin-2-yl]-2-oxoethyl]-5-[[(E)-N'-nitrocarbamimidoyl]amino]pentanoate is CCCCCC(NC(=O)C(NC(=O)CN)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-[(2-aminoacetyl)amino]-3-methylbutanoyl]amino]heptanoyl]pyrrolidine-2-carbonyl]pyrrolidin-2-yl]-2-oxoethyl]-5-[[(E)-N'-nitrocarbamimidoyl]amino]pentanoate?

The InChIKey is JSFKMYFLOAPXFN-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H59N9O9/c1-4-5-7-16-28(42-34(50)33(25(2)3)43-32(49)23-39)35(51)46-21-12-18-30(46)36(52)45-20-11-17-29(45)31(48)22-27(15-10-19-41-38(40)44-47(54)55)37(53)56-24-26-13-8-6-9-14-26/h6,8-9,13-14,25,27-30,33H,4-5,7,10-12,15-24,39H2,1-3H3,(H,42,50)(H,43,49)(H3,40,41,44).

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

benzyl 2-[2-[1-[1-[2-[[2-[(2-aminoacetyl)amino]-3-methylbutanoyl]amino]heptanoyl]pyrrolidine-2-carbonyl]pyrrolidin-2-yl]-2-oxoethyl]-5-[[(E)-N'-nitrocarbamimidoyl]amino]pentanoate has a molecular weight of 785.94 g/mol, XLogP of 1.33, 22 rotatable bonds, 5 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for benzyl 2-[2-[1-[1-[2-[[2-[(2-aminoacetyl)amino]-3-methylbutanoyl]amino]heptanoyl]pyrrolidine-2-carbonyl]pyrrolidin-2-yl]-2-oxoethyl]-5-[[(E)-N'-nitrocarbamimidoyl]amino]pentanoate is sourced from PubChem (CID 137158807), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).