benzyl N-[7-amino-5-[[(2S,4S)-1-[(2R)-5-(3-carbamoylphenyl)-2-(cyclohexylmethyl)-5-oxopentanoyl]-4-[5-(2-hydroxypropan-2-yl)triazol-1-yl]pyrrolidine-2-carbonyl]amino]-6,7-dioxoheptyl]carbamate

C44H58N8O9 — CID 166972089

About benzyl N-[7-amino-5-[[(2S,4S)-1-[(2R)-5-(3-carbamoylphenyl)-2-(cyclohexylmethyl)-5-oxopentanoyl]-4-[5-(2-hydroxypropan-2-yl)triazol-1-yl]pyrrolidine-2-carbonyl]amino]-6,7-dioxoheptyl]carbamate

benzyl N-[7-amino-5-[[(2S,4S)-1-[(2R)-5-(3-carbamoylphenyl)-2-(cyclohexylmethyl)-5-oxopentanoyl]-4-[5-(2-hydroxypropan-2-yl)triazol-1-yl]pyrrolidine-2-carbonyl]amino]-6,7-dioxoheptyl]carbamate (PubChem CID 166972089) has the molecular formula C44H58N8O9 and a molecular weight of 843.00 g/mol. Its IUPAC name is benzyl N-[7-amino-5-[[(2S,4S)-1-[(2R)-5-(3-carbamoylphenyl)-2-(cyclohexylmethyl)-5-oxopentanoyl]-4-[5-(2-hydroxypropan-2-yl)triazol-1-yl]pyrrolidine-2-carbonyl]amino]-6,7-dioxoheptyl]carbamate.

Molecular Properties

• Compound Name: benzyl N-[7-amino-5-[[(2S,4S)-1-[(2R)-5-(3-carbamoylphenyl)-2-(cyclohexylmethyl)-5-oxopentanoyl]-4-[5-(2-hydroxypropan-2-yl)triazol-1-yl]pyrrolidine-2-carbonyl]amino]-6,7-dioxoheptyl]carbamate
• PubChem CID: 166972089
• Molecular Formula: C44H58N8O9
• Molecular Weight: 843.00 g/mol
• Exact Mass: 842.43
• IUPAC Name: benzyl N-[7-amino-5-[[(2S,4S)-1-[(2R)-5-(3-carbamoylphenyl)-2-(cyclohexylmethyl)-5-oxopentanoyl]-4-[5-(2-hydroxypropan-2-yl)triazol-1-yl]pyrrolidine-2-carbonyl]amino]-6,7-dioxoheptyl]carbamate
• SMILES: CC(C)(O)c1cnnn1[C@H]1C[C@@H](C(=O)NC(CCCCNC(=O)OCc2ccccc2)C(=O)C(N)=O)N(C(=O)[C@H](CCC(=O)c2cccc(C(N)=O)c2)CC2CCCCC2)C1
• InChI: InChI=1S/C44H58N8O9/c1-44(2,60)37-25-48-50-52(37)33-24-35(41(57)49-34(38(54)40(46)56)18-9-10-21-47-43(59)61-27-29-14-7-4-8-15-29)51(26-33)42(58)32(22-28-12-5-3-6-13-28)19-20-36(53)30-16-11-17-31(23-30)39(45)55/h4,7-8,11,14-17,23,25,28,32-35,60H,3,5-6,9-10,12-13,18-22,24,26-27H2,1-2H3,(H2,45,55)(H2,46,56)(H,47,59)(H,49,57)/t32-,33+,34?,35+/m1/s1
• InChIKey: OEBFUENAGDYCEY-MARYBYFJSA-N
• XLogP: 3.63
• TPSA: 259.00 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 12
• Rotatable Bonds: 21
• Heavy Atoms: 61
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	843.00
LogP ≤ 5	3.63
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of benzyl N-[7-amino-5-[[(2S,4S)-1-[(2R)-5-(3-carbamoylphenyl)-2-(cyclohexylmethyl)-5-oxopentanoyl]-4-[5-(2-hydroxypropan-2-yl)triazol-1-yl]pyrrolidine-2-carbonyl]amino]-6,7-dioxoheptyl]carbamate?

The IUPAC name of benzyl N-[7-amino-5-[[(2S,4S)-1-[(2R)-5-(3-carbamoylphenyl)-2-(cyclohexylmethyl)-5-oxopentanoyl]-4-[5-(2-hydroxypropan-2-yl)triazol-1-yl]pyrrolidine-2-carbonyl]amino]-6,7-dioxoheptyl]carbamate (CID 166972089) is benzyl N-[7-amino-5-[[(2S,4S)-1-[(2R)-5-(3-carbamoylphenyl)-2-(cyclohexylmethyl)-5-oxopentanoyl]-4-[5-(2-hydroxypropan-2-yl)triazol-1-yl]pyrrolidine-2-carbonyl]amino]-6,7-dioxoheptyl]carbamate.

What is the SMILES notation for benzyl N-[7-amino-5-[[(2S,4S)-1-[(2R)-5-(3-carbamoylphenyl)-2-(cyclohexylmethyl)-5-oxopentanoyl]-4-[5-(2-hydroxypropan-2-yl)triazol-1-yl]pyrrolidine-2-carbonyl]amino]-6,7-dioxoheptyl]carbamate?

The canonical SMILES for benzyl N-[7-amino-5-[[(2S,4S)-1-[(2R)-5-(3-carbamoylphenyl)-2-(cyclohexylmethyl)-5-oxopentanoyl]-4-[5-(2-hydroxypropan-2-yl)triazol-1-yl]pyrrolidine-2-carbonyl]amino]-6,7-dioxoheptyl]carbamate is CC(C)(O)c1cnnn1[C@H]1C[C@@H](C(=O)NC(CCCCNC(=O)OCc2ccccc2)C(=O)C(N)=O)N(C(=O)[C@H](CCC(=O)c2cccc(C(N)=O)c2)CC2CCCCC2)C1.

What is the InChIKey of benzyl N-[7-amino-5-[[(2S,4S)-1-[(2R)-5-(3-carbamoylphenyl)-2-(cyclohexylmethyl)-5-oxopentanoyl]-4-[5-(2-hydroxypropan-2-yl)triazol-1-yl]pyrrolidine-2-carbonyl]amino]-6,7-dioxoheptyl]carbamate?

The InChIKey is OEBFUENAGDYCEY-MARYBYFJSA-N. The full InChI is InChI=1S/C44H58N8O9/c1-44(2,60)37-25-48-50-52(37)33-24-35(41(57)49-34(38(54)40(46)56)18-9-10-21-47-43(59)61-27-29-14-7-4-8-15-29)51(26-33)42(58)32(22-28-12-5-3-6-13-28)19-20-36(53)30-16-11-17-31(23-30)39(45)55/h4,7-8,11,14-17,23,25,28,32-35,60H,3,5-6,9-10,12-13,18-22,24,26-27H2,1-2H3,(H2,45,55)(H2,46,56)(H,47,59)(H,49,57)/t32-,33+,34?,35+/m1/s1.

What are the key properties of benzyl N-[7-amino-5-[[(2S,4S)-1-[(2R)-5-(3-carbamoylphenyl)-2-(cyclohexylmethyl)-5-oxopentanoyl]-4-[5-(2-hydroxypropan-2-yl)triazol-1-yl]pyrrolidine-2-carbonyl]amino]-6,7-dioxoheptyl]carbamate?

benzyl N-[7-amino-5-[[(2S,4S)-1-[(2R)-5-(3-carbamoylphenyl)-2-(cyclohexylmethyl)-5-oxopentanoyl]-4-[5-(2-hydroxypropan-2-yl)triazol-1-yl]pyrrolidine-2-carbonyl]amino]-6,7-dioxoheptyl]carbamate has a molecular weight of 843.00 g/mol, XLogP of 3.63, 21 rotatable bonds, 5 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for benzyl N-[7-amino-5-[[(2S,4S)-1-[(2R)-5-(3-carbamoylphenyl)-2-(cyclohexylmethyl)-5-oxopentanoyl]-4-[5-(2-hydroxypropan-2-yl)triazol-1-yl]pyrrolidine-2-carbonyl]amino]-6,7-dioxoheptyl]carbamate is sourced from PubChem (CID 166972089), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).