benzyl 2-[[1-[1-[2-amino-6-(phenylmethoxycarbonylamino)hexanoyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carbonyl]amino]-5-[[(E)-N'-nitrocarbamimidoyl]amino]pentanoate

C37H51N9O9 — CID 173477732

About benzyl 2-[[1-[1-[2-amino-6-(phenylmethoxycarbonylamino)hexanoyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carbonyl]amino]-5-[[(E)-N'-nitrocarbamimidoyl]amino]pentanoate

benzyl 2-[[1-[1-[2-amino-6-(phenylmethoxycarbonylamino)hexanoyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carbonyl]amino]-5-[[(E)-N'-nitrocarbamimidoyl]amino]pentanoate (PubChem CID 173477732) has the molecular formula C37H51N9O9 and a molecular weight of 765.87 g/mol. Its IUPAC name is benzyl 2-[[1-[1-[2-amino-6-(phenylmethoxycarbonylamino)hexanoyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carbonyl]amino]-5-[[(E)-N'-nitrocarbamimidoyl]amino]pentanoate.

Molecular Properties

• Compound Name: benzyl 2-[[1-[1-[2-amino-6-(phenylmethoxycarbonylamino)hexanoyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carbonyl]amino]-5-[[(E)-N'-nitrocarbamimidoyl]amino]pentanoate
• PubChem CID: 173477732
• Molecular Formula: C37H51N9O9
• Molecular Weight: 765.87 g/mol
• Exact Mass: 765.38
• IUPAC Name: benzyl 2-[[1-[1-[2-amino-6-(phenylmethoxycarbonylamino)hexanoyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carbonyl]amino]-5-[[(E)-N'-nitrocarbamimidoyl]amino]pentanoate
• SMILES: N/C(=N\[N+](=O)[O-])NCCCC(NC(=O)C1CCCN1C(=O)C1CCCN1C(=O)C(N)CCCCNC(=O)OCc1ccccc1)C(=O)OCc1ccccc1
• InChI: InChI=1S/C37H51N9O9/c38-28(16-7-8-20-41-37(51)55-25-27-14-5-2-6-15-27)33(48)45-23-11-19-31(45)34(49)44-22-10-18-30(44)32(47)42-29(17-9-21-40-36(39)43-46(52)53)35(50)54-24-26-12-3-1-4-13-26/h1-6,12-15,28-31H,7-11,16-25,38H2,(H,41,51)(H,42,47)(H3,39,40,43)
• InChIKey: GKAZRSQAFPRNNV-UHFFFAOYSA-N
• XLogP: 1.50
• TPSA: 253.92 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 10
• Rotatable Bonds: 19
• Heavy Atoms: 55
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	765.87
LogP ≤ 5	1.50
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-[[1-[1-[2-amino-6-(phenylmethoxycarbonylamino)hexanoyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carbonyl]amino]-5-[[(E)-N'-nitrocarbamimidoyl]amino]pentanoate?

The IUPAC name of benzyl 2-[[1-[1-[2-amino-6-(phenylmethoxycarbonylamino)hexanoyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carbonyl]amino]-5-[[(E)-N'-nitrocarbamimidoyl]amino]pentanoate (CID 173477732) is benzyl 2-[[1-[1-[2-amino-6-(phenylmethoxycarbonylamino)hexanoyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carbonyl]amino]-5-[[(E)-N'-nitrocarbamimidoyl]amino]pentanoate.

What is the SMILES notation for benzyl 2-[[1-[1-[2-amino-6-(phenylmethoxycarbonylamino)hexanoyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carbonyl]amino]-5-[[(E)-N'-nitrocarbamimidoyl]amino]pentanoate?

The canonical SMILES for benzyl 2-[[1-[1-[2-amino-6-(phenylmethoxycarbonylamino)hexanoyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carbonyl]amino]-5-[[(E)-N'-nitrocarbamimidoyl]amino]pentanoate is N/C(=N\[N+](=O)[O-])NCCCC(NC(=O)C1CCCN1C(=O)C1CCCN1C(=O)C(N)CCCCNC(=O)OCc1ccccc1)C(=O)OCc1ccccc1.

What is the InChIKey of benzyl 2-[[1-[1-[2-amino-6-(phenylmethoxycarbonylamino)hexanoyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carbonyl]amino]-5-[[(E)-N'-nitrocarbamimidoyl]amino]pentanoate?

The InChIKey is GKAZRSQAFPRNNV-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H51N9O9/c38-28(16-7-8-20-41-37(51)55-25-27-14-5-2-6-15-27)33(48)45-23-11-19-31(45)34(49)44-22-10-18-30(44)32(47)42-29(17-9-21-40-36(39)43-46(52)53)35(50)54-24-26-12-3-1-4-13-26/h1-6,12-15,28-31H,7-11,16-25,38H2,(H,41,51)(H,42,47)(H3,39,40,43).

What are the key properties of benzyl 2-[[1-[1-[2-amino-6-(phenylmethoxycarbonylamino)hexanoyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carbonyl]amino]-5-[[(E)-N'-nitrocarbamimidoyl]amino]pentanoate?

benzyl 2-[[1-[1-[2-amino-6-(phenylmethoxycarbonylamino)hexanoyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carbonyl]amino]-5-[[(E)-N'-nitrocarbamimidoyl]amino]pentanoate has a molecular weight of 765.87 g/mol, XLogP of 1.50, 19 rotatable bonds, 5 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for benzyl 2-[[1-[1-[2-amino-6-(phenylmethoxycarbonylamino)hexanoyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carbonyl]amino]-5-[[(E)-N'-nitrocarbamimidoyl]amino]pentanoate is sourced from PubChem (CID 173477732), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).