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

C28H40N6O3 — CID 166040314

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

N-(4-tert-butylphenyl)-N-[2-(cyclohexylamino)-1-(4-cyclopropyl-1,2,4-triazol-3-yl)-2-oxoethyl]-4-hydroxypyrrolidine-2-carboxamide (PubChem CID 166040314) has the molecular formula C28H40N6O3 and a molecular weight of 508.67 g/mol. Its IUPAC name is N-(4-tert-butylphenyl)-N-[2-(cyclohexylamino)-1-(4-cyclopropyl-1,2,4-triazol-3-yl)-2-oxoethyl]-4-hydroxypyrrolidine-2-carboxamide.

Molecular Properties

• Compound Name: N-(4-tert-butylphenyl)-N-[2-(cyclohexylamino)-1-(4-cyclopropyl-1,2,4-triazol-3-yl)-2-oxoethyl]-4-hydroxypyrrolidine-2-carboxamide
• PubChem CID: 166040314
• Molecular Formula: C28H40N6O3
• Molecular Weight: 508.67 g/mol
• Exact Mass: 508.32
• IUPAC Name: N-(4-tert-butylphenyl)-N-[2-(cyclohexylamino)-1-(4-cyclopropyl-1,2,4-triazol-3-yl)-2-oxoethyl]-4-hydroxypyrrolidine-2-carboxamide
• SMILES: CC(C)(C)c1ccc(N(C(=O)C2CC(O)CN2)C(C(=O)NC2CCCCC2)c2nncn2C2CC2)cc1
• InChI: InChI=1S/C28H40N6O3/c1-28(2,3)18-9-11-21(12-10-18)34(27(37)23-15-22(35)16-29-23)24(25-32-30-17-33(25)20-13-14-20)26(36)31-19-7-5-4-6-8-19/h9-12,17,19-20,22-24,29,35H,4-8,13-16H2,1-3H3,(H,31,36)
• InChIKey: UWBSBDNIENYSDA-UHFFFAOYSA-N
• XLogP: 3.16
• TPSA: 112.38 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	508.67
LogP ≤ 5	3.16
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

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

The IUPAC name of N-(4-tert-butylphenyl)-N-[2-(cyclohexylamino)-1-(4-cyclopropyl-1,2,4-triazol-3-yl)-2-oxoethyl]-4-hydroxypyrrolidine-2-carboxamide (CID 166040314) is N-(4-tert-butylphenyl)-N-[2-(cyclohexylamino)-1-(4-cyclopropyl-1,2,4-triazol-3-yl)-2-oxoethyl]-4-hydroxypyrrolidine-2-carboxamide.

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

The canonical SMILES for N-(4-tert-butylphenyl)-N-[2-(cyclohexylamino)-1-(4-cyclopropyl-1,2,4-triazol-3-yl)-2-oxoethyl]-4-hydroxypyrrolidine-2-carboxamide is CC(C)(C)c1ccc(N(C(=O)C2CC(O)CN2)C(C(=O)NC2CCCCC2)c2nncn2C2CC2)cc1.

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

The InChIKey is UWBSBDNIENYSDA-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H40N6O3/c1-28(2,3)18-9-11-21(12-10-18)34(27(37)23-15-22(35)16-29-23)24(25-32-30-17-33(25)20-13-14-20)26(36)31-19-7-5-4-6-8-19/h9-12,17,19-20,22-24,29,35H,4-8,13-16H2,1-3H3,(H,31,36).

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

N-(4-tert-butylphenyl)-N-[2-(cyclohexylamino)-1-(4-cyclopropyl-1,2,4-triazol-3-yl)-2-oxoethyl]-4-hydroxypyrrolidine-2-carboxamide has a molecular weight of 508.67 g/mol, XLogP of 3.16, 7 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-(4-tert-butylphenyl)-N-[2-(cyclohexylamino)-1-(4-cyclopropyl-1,2,4-triazol-3-yl)-2-oxoethyl]-4-hydroxypyrrolidine-2-carboxamide is sourced from PubChem (CID 166040314), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).