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

C44H63N9O10 — CID 172944375

About benzyl 2-[2-[1-[1-[2-[[2-[(2-aminoacetyl)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-[(2-aminoacetyl)amino]-3-phenylmethoxybutanoyl]amino]heptanoyl]pyrrolidine-2-carbonyl]pyrrolidin-2-yl]-2-oxoethyl]-5-[[(Z)-N'-nitrocarbamimidoyl]amino]pentanoate (PubChem CID 172944375) has the molecular formula C44H63N9O10 and a molecular weight of 878.04 g/mol. Its IUPAC name is benzyl 2-[2-[1-[1-[2-[[2-[(2-aminoacetyl)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-[(2-aminoacetyl)amino]-3-phenylmethoxybutanoyl]amino]heptanoyl]pyrrolidine-2-carbonyl]pyrrolidin-2-yl]-2-oxoethyl]-5-[[(Z)-N'-nitrocarbamimidoyl]amino]pentanoate
• PubChem CID: 172944375
• Molecular Formula: C44H63N9O10
• Molecular Weight: 878.04 g/mol
• Exact Mass: 877.47
• IUPAC Name: benzyl 2-[2-[1-[1-[2-[[2-[(2-aminoacetyl)amino]-3-phenylmethoxybutanoyl]amino]heptanoyl]pyrrolidine-2-carbonyl]pyrrolidin-2-yl]-2-oxoethyl]-5-[[(Z)-N'-nitrocarbamimidoyl]amino]pentanoate
• SMILES: CCCCCC(NC(=O)C(NC(=O)CN)C(C)OCc1ccccc1)C(=O)N1CCCC1C(=O)N1CCCC1C(=O)CC(CCCN/C(N)=N\[N+](=O)[O-])C(=O)OCc1ccccc1
• InChI: InChI=1S/C44H63N9O10/c1-3-4-7-20-34(48-40(56)39(49-38(55)27-45)30(2)62-28-31-15-8-5-9-16-31)41(57)52-25-14-22-36(52)42(58)51-24-13-21-35(51)37(54)26-33(19-12-23-47-44(46)50-53(60)61)43(59)63-29-32-17-10-6-11-18-32/h5-6,8-11,15-18,30,33-36,39H,3-4,7,12-14,19-29,45H2,1-2H3,(H,48,56)(H,49,55)(H3,46,47,50)
• InChIKey: JYBGWVALIZTHBW-UHFFFAOYSA-N
• XLogP: 2.28
• TPSA: 270.99 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 11
• Rotatable Bonds: 25
• Heavy Atoms: 63
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	878.04
LogP ≤ 5	2.28
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	11

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-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-[(2-aminoacetyl)amino]-3-phenylmethoxybutanoyl]amino]heptanoyl]pyrrolidine-2-carbonyl]pyrrolidin-2-yl]-2-oxoethyl]-5-[[(Z)-N'-nitrocarbamimidoyl]amino]pentanoate (CID 172944375) is benzyl 2-[2-[1-[1-[2-[[2-[(2-aminoacetyl)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-[(2-aminoacetyl)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-[(2-aminoacetyl)amino]-3-phenylmethoxybutanoyl]amino]heptanoyl]pyrrolidine-2-carbonyl]pyrrolidin-2-yl]-2-oxoethyl]-5-[[(Z)-N'-nitrocarbamimidoyl]amino]pentanoate is CCCCCC(NC(=O)C(NC(=O)CN)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-[(2-aminoacetyl)amino]-3-phenylmethoxybutanoyl]amino]heptanoyl]pyrrolidine-2-carbonyl]pyrrolidin-2-yl]-2-oxoethyl]-5-[[(Z)-N'-nitrocarbamimidoyl]amino]pentanoate?

The InChIKey is JYBGWVALIZTHBW-UHFFFAOYSA-N. The full InChI is InChI=1S/C44H63N9O10/c1-3-4-7-20-34(48-40(56)39(49-38(55)27-45)30(2)62-28-31-15-8-5-9-16-31)41(57)52-25-14-22-36(52)42(58)51-24-13-21-35(51)37(54)26-33(19-12-23-47-44(46)50-53(60)61)43(59)63-29-32-17-10-6-11-18-32/h5-6,8-11,15-18,30,33-36,39H,3-4,7,12-14,19-29,45H2,1-2H3,(H,48,56)(H,49,55)(H3,46,47,50).

What are the key properties of benzyl 2-[2-[1-[1-[2-[[2-[(2-aminoacetyl)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-[(2-aminoacetyl)amino]-3-phenylmethoxybutanoyl]amino]heptanoyl]pyrrolidine-2-carbonyl]pyrrolidin-2-yl]-2-oxoethyl]-5-[[(Z)-N'-nitrocarbamimidoyl]amino]pentanoate has a molecular weight of 878.04 g/mol, XLogP of 2.28, 25 rotatable bonds, 5 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for benzyl 2-[2-[1-[1-[2-[[2-[(2-aminoacetyl)amino]-3-phenylmethoxybutanoyl]amino]heptanoyl]pyrrolidine-2-carbonyl]pyrrolidin-2-yl]-2-oxoethyl]-5-[[(Z)-N'-nitrocarbamimidoyl]amino]pentanoate is sourced from PubChem (CID 172944375), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).