1-[(2R)-2-[(4-cyanobenzoyl)amino]-3-cyclohexylpropanoyl]-4-[5-(2-hydroxypropan-2-yl)triazol-1-yl]pyrrolidine-2-carboxamide

C27H35N7O4 — CID 175943680

About 1-[(2R)-2-[(4-cyanobenzoyl)amino]-3-cyclohexylpropanoyl]-4-[5-(2-hydroxypropan-2-yl)triazol-1-yl]pyrrolidine-2-carboxamide

1-[(2R)-2-[(4-cyanobenzoyl)amino]-3-cyclohexylpropanoyl]-4-[5-(2-hydroxypropan-2-yl)triazol-1-yl]pyrrolidine-2-carboxamide (PubChem CID 175943680) has the molecular formula C27H35N7O4 and a molecular weight of 521.62 g/mol. Its IUPAC name is 1-[(2R)-2-[(4-cyanobenzoyl)amino]-3-cyclohexylpropanoyl]-4-[5-(2-hydroxypropan-2-yl)triazol-1-yl]pyrrolidine-2-carboxamide.

Molecular Properties

• Compound Name: 1-[(2R)-2-[(4-cyanobenzoyl)amino]-3-cyclohexylpropanoyl]-4-[5-(2-hydroxypropan-2-yl)triazol-1-yl]pyrrolidine-2-carboxamide
• PubChem CID: 175943680
• Molecular Formula: C27H35N7O4
• Molecular Weight: 521.62 g/mol
• Exact Mass: 521.28
• IUPAC Name: 1-[(2R)-2-[(4-cyanobenzoyl)amino]-3-cyclohexylpropanoyl]-4-[5-(2-hydroxypropan-2-yl)triazol-1-yl]pyrrolidine-2-carboxamide
• SMILES: CC(C)(O)c1cnnn1C1CC(C(N)=O)N(C(=O)[C@@H](CC2CCCCC2)NC(=O)c2ccc(C#N)cc2)C1
• InChI: InChI=1S/C27H35N7O4/c1-27(2,38)23-15-30-32-34(23)20-13-22(24(29)35)33(16-20)26(37)21(12-17-6-4-3-5-7-17)31-25(36)19-10-8-18(14-28)9-11-19/h8-11,15,17,20-22,38H,3-7,12-13,16H2,1-2H3,(H2,29,35)(H,31,36)/t20?,21-,22?/m1/s1
• InChIKey: BBFGPNHOPXDVMQ-ATKRNPRHSA-N
• XLogP: 1.77
• TPSA: 167.23 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	521.62
LogP ≤ 5	1.77
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 1-[(2R)-2-[(4-cyanobenzoyl)amino]-3-cyclohexylpropanoyl]-4-[5-(2-hydroxypropan-2-yl)triazol-1-yl]pyrrolidine-2-carboxamide?

The IUPAC name of 1-[(2R)-2-[(4-cyanobenzoyl)amino]-3-cyclohexylpropanoyl]-4-[5-(2-hydroxypropan-2-yl)triazol-1-yl]pyrrolidine-2-carboxamide (CID 175943680) is 1-[(2R)-2-[(4-cyanobenzoyl)amino]-3-cyclohexylpropanoyl]-4-[5-(2-hydroxypropan-2-yl)triazol-1-yl]pyrrolidine-2-carboxamide.

What is the SMILES notation for 1-[(2R)-2-[(4-cyanobenzoyl)amino]-3-cyclohexylpropanoyl]-4-[5-(2-hydroxypropan-2-yl)triazol-1-yl]pyrrolidine-2-carboxamide?

The canonical SMILES for 1-[(2R)-2-[(4-cyanobenzoyl)amino]-3-cyclohexylpropanoyl]-4-[5-(2-hydroxypropan-2-yl)triazol-1-yl]pyrrolidine-2-carboxamide is CC(C)(O)c1cnnn1C1CC(C(N)=O)N(C(=O)[C@@H](CC2CCCCC2)NC(=O)c2ccc(C#N)cc2)C1.

What is the InChIKey of 1-[(2R)-2-[(4-cyanobenzoyl)amino]-3-cyclohexylpropanoyl]-4-[5-(2-hydroxypropan-2-yl)triazol-1-yl]pyrrolidine-2-carboxamide?

The InChIKey is BBFGPNHOPXDVMQ-ATKRNPRHSA-N. The full InChI is InChI=1S/C27H35N7O4/c1-27(2,38)23-15-30-32-34(23)20-13-22(24(29)35)33(16-20)26(37)21(12-17-6-4-3-5-7-17)31-25(36)19-10-8-18(14-28)9-11-19/h8-11,15,17,20-22,38H,3-7,12-13,16H2,1-2H3,(H2,29,35)(H,31,36)/t20?,21-,22?/m1/s1.

What are the key properties of 1-[(2R)-2-[(4-cyanobenzoyl)amino]-3-cyclohexylpropanoyl]-4-[5-(2-hydroxypropan-2-yl)triazol-1-yl]pyrrolidine-2-carboxamide?

1-[(2R)-2-[(4-cyanobenzoyl)amino]-3-cyclohexylpropanoyl]-4-[5-(2-hydroxypropan-2-yl)triazol-1-yl]pyrrolidine-2-carboxamide has a molecular weight of 521.62 g/mol, XLogP of 1.77, 8 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[(2R)-2-[(4-cyanobenzoyl)amino]-3-cyclohexylpropanoyl]-4-[5-(2-hydroxypropan-2-yl)triazol-1-yl]pyrrolidine-2-carboxamide is sourced from PubChem (CID 175943680), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).