(2R,4R)-N-(4-tert-butylphenyl)-1-cyano-N-[2-(cyclohexylamino)-1-(4-methyl-1,2,4-triazol-3-yl)-2-oxoethyl]-4-hydroxypyrrolidine-2-carboxamide

C27H37N7O3 — CID 156894480

About (2R,4R)-N-(4-tert-butylphenyl)-1-cyano-N-[2-(cyclohexylamino)-1-(4-methyl-1,2,4-triazol-3-yl)-2-oxoethyl]-4-hydroxypyrrolidine-2-carboxamide

(2R,4R)-N-(4-tert-butylphenyl)-1-cyano-N-[2-(cyclohexylamino)-1-(4-methyl-1,2,4-triazol-3-yl)-2-oxoethyl]-4-hydroxypyrrolidine-2-carboxamide (PubChem CID 156894480) has the molecular formula C27H37N7O3 and a molecular weight of 507.64 g/mol. Its IUPAC name is (2R,4R)-N-(4-tert-butylphenyl)-1-cyano-N-[2-(cyclohexylamino)-1-(4-methyl-1,2,4-triazol-3-yl)-2-oxoethyl]-4-hydroxypyrrolidine-2-carboxamide.

Molecular Properties

• Compound Name: (2R,4R)-N-(4-tert-butylphenyl)-1-cyano-N-[2-(cyclohexylamino)-1-(4-methyl-1,2,4-triazol-3-yl)-2-oxoethyl]-4-hydroxypyrrolidine-2-carboxamide
• PubChem CID: 156894480
• Molecular Formula: C27H37N7O3
• Molecular Weight: 507.64 g/mol
• Exact Mass: 507.30
• IUPAC Name: (2R,4R)-N-(4-tert-butylphenyl)-1-cyano-N-[2-(cyclohexylamino)-1-(4-methyl-1,2,4-triazol-3-yl)-2-oxoethyl]-4-hydroxypyrrolidine-2-carboxamide
• SMILES: Cn1cnnc1C(C(=O)NC1CCCCC1)N(C(=O)[C@H]1C[C@@H](O)CN1C#N)c1ccc(C(C)(C)C)cc1
• InChI: InChI=1S/C27H37N7O3/c1-27(2,3)18-10-12-20(13-11-18)34(26(37)22-14-21(35)15-33(22)16-28)23(24-31-29-17-32(24)4)25(36)30-19-8-6-5-7-9-19/h10-13,17,19,21-23,35H,5-9,14-15H2,1-4H3,(H,30,36)/t21-,22-,23?/m1/s1
• InChIKey: YWFSPMZJCJLRIM-WELAQSEPSA-N
• XLogP: 2.55
• TPSA: 127.38 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	507.64
LogP ≤ 5	2.55
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'cyanate_/aminonitrile_/thiocyanate', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2R,4R)-N-(4-tert-butylphenyl)-1-cyano-N-[2-(cyclohexylamino)-1-(4-methyl-1,2,4-triazol-3-yl)-2-oxoethyl]-4-hydroxypyrrolidine-2-carboxamide?

The IUPAC name of (2R,4R)-N-(4-tert-butylphenyl)-1-cyano-N-[2-(cyclohexylamino)-1-(4-methyl-1,2,4-triazol-3-yl)-2-oxoethyl]-4-hydroxypyrrolidine-2-carboxamide (CID 156894480) is (2R,4R)-N-(4-tert-butylphenyl)-1-cyano-N-[2-(cyclohexylamino)-1-(4-methyl-1,2,4-triazol-3-yl)-2-oxoethyl]-4-hydroxypyrrolidine-2-carboxamide.

What is the SMILES notation for (2R,4R)-N-(4-tert-butylphenyl)-1-cyano-N-[2-(cyclohexylamino)-1-(4-methyl-1,2,4-triazol-3-yl)-2-oxoethyl]-4-hydroxypyrrolidine-2-carboxamide?

The canonical SMILES for (2R,4R)-N-(4-tert-butylphenyl)-1-cyano-N-[2-(cyclohexylamino)-1-(4-methyl-1,2,4-triazol-3-yl)-2-oxoethyl]-4-hydroxypyrrolidine-2-carboxamide is Cn1cnnc1C(C(=O)NC1CCCCC1)N(C(=O)[C@H]1C[C@@H](O)CN1C#N)c1ccc(C(C)(C)C)cc1.

What is the InChIKey of (2R,4R)-N-(4-tert-butylphenyl)-1-cyano-N-[2-(cyclohexylamino)-1-(4-methyl-1,2,4-triazol-3-yl)-2-oxoethyl]-4-hydroxypyrrolidine-2-carboxamide?

The InChIKey is YWFSPMZJCJLRIM-WELAQSEPSA-N. The full InChI is InChI=1S/C27H37N7O3/c1-27(2,3)18-10-12-20(13-11-18)34(26(37)22-14-21(35)15-33(22)16-28)23(24-31-29-17-32(24)4)25(36)30-19-8-6-5-7-9-19/h10-13,17,19,21-23,35H,5-9,14-15H2,1-4H3,(H,30,36)/t21-,22-,23?/m1/s1.

What are the key properties of (2R,4R)-N-(4-tert-butylphenyl)-1-cyano-N-[2-(cyclohexylamino)-1-(4-methyl-1,2,4-triazol-3-yl)-2-oxoethyl]-4-hydroxypyrrolidine-2-carboxamide?

(2R,4R)-N-(4-tert-butylphenyl)-1-cyano-N-[2-(cyclohexylamino)-1-(4-methyl-1,2,4-triazol-3-yl)-2-oxoethyl]-4-hydroxypyrrolidine-2-carboxamide has a molecular weight of 507.64 g/mol, XLogP of 2.55, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (2R,4R)-N-(4-tert-butylphenyl)-1-cyano-N-[2-(cyclohexylamino)-1-(4-methyl-1,2,4-triazol-3-yl)-2-oxoethyl]-4-hydroxypyrrolidine-2-carboxamide is sourced from PubChem (CID 156894480), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).