(2S)-1-[(2S)-2-(4-tert-butyltriazol-1-yl)-3-methylbutanoyl]-N-[(1S)-1-(4-pyridin-4-ylphenyl)ethyl]pyrrolidine-2-carboxamide

C29H38N6O2 — CID 170955664

About (2S)-1-[(2S)-2-(4-tert-butyltriazol-1-yl)-3-methylbutanoyl]-N-[(1S)-1-(4-pyridin-4-ylphenyl)ethyl]pyrrolidine-2-carboxamide

(2S)-1-[(2S)-2-(4-tert-butyltriazol-1-yl)-3-methylbutanoyl]-N-[(1S)-1-(4-pyridin-4-ylphenyl)ethyl]pyrrolidine-2-carboxamide (PubChem CID 170955664) has the molecular formula C29H38N6O2 and a molecular weight of 502.66 g/mol. Its IUPAC name is (2S)-1-[(2S)-2-(4-tert-butyltriazol-1-yl)-3-methylbutanoyl]-N-[(1S)-1-(4-pyridin-4-ylphenyl)ethyl]pyrrolidine-2-carboxamide.

Molecular Properties

• Compound Name: (2S)-1-[(2S)-2-(4-tert-butyltriazol-1-yl)-3-methylbutanoyl]-N-[(1S)-1-(4-pyridin-4-ylphenyl)ethyl]pyrrolidine-2-carboxamide
• PubChem CID: 170955664
• Molecular Formula: C29H38N6O2
• Molecular Weight: 502.66 g/mol
• Exact Mass: 502.31
• IUPAC Name: (2S)-1-[(2S)-2-(4-tert-butyltriazol-1-yl)-3-methylbutanoyl]-N-[(1S)-1-(4-pyridin-4-ylphenyl)ethyl]pyrrolidine-2-carboxamide
• SMILES: CC(C)[C@@H](C(=O)N1CCC[C@H]1C(=O)N[C@@H](C)c1ccc(-c2ccncc2)cc1)n1cc(C(C)(C)C)nn1
• InChI: InChI=1S/C29H38N6O2/c1-19(2)26(35-18-25(32-33-35)29(4,5)6)28(37)34-17-7-8-24(34)27(36)31-20(3)21-9-11-22(12-10-21)23-13-15-30-16-14-23/h9-16,18-20,24,26H,7-8,17H2,1-6H3,(H,31,36)/t20-,24-,26-/m0/s1
• InChIKey: PESTVUCFHHSJSZ-RJWMVNQGSA-N
• XLogP: 4.70
• TPSA: 93.01 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	502.66
LogP ≤ 5	4.70
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of (2S)-1-[(2S)-2-(4-tert-butyltriazol-1-yl)-3-methylbutanoyl]-N-[(1S)-1-(4-pyridin-4-ylphenyl)ethyl]pyrrolidine-2-carboxamide?

The IUPAC name of (2S)-1-[(2S)-2-(4-tert-butyltriazol-1-yl)-3-methylbutanoyl]-N-[(1S)-1-(4-pyridin-4-ylphenyl)ethyl]pyrrolidine-2-carboxamide (CID 170955664) is (2S)-1-[(2S)-2-(4-tert-butyltriazol-1-yl)-3-methylbutanoyl]-N-[(1S)-1-(4-pyridin-4-ylphenyl)ethyl]pyrrolidine-2-carboxamide.

What is the SMILES notation for (2S)-1-[(2S)-2-(4-tert-butyltriazol-1-yl)-3-methylbutanoyl]-N-[(1S)-1-(4-pyridin-4-ylphenyl)ethyl]pyrrolidine-2-carboxamide?

The canonical SMILES for (2S)-1-[(2S)-2-(4-tert-butyltriazol-1-yl)-3-methylbutanoyl]-N-[(1S)-1-(4-pyridin-4-ylphenyl)ethyl]pyrrolidine-2-carboxamide is CC(C)[C@@H](C(=O)N1CCC[C@H]1C(=O)N[C@@H](C)c1ccc(-c2ccncc2)cc1)n1cc(C(C)(C)C)nn1.

What is the InChIKey of (2S)-1-[(2S)-2-(4-tert-butyltriazol-1-yl)-3-methylbutanoyl]-N-[(1S)-1-(4-pyridin-4-ylphenyl)ethyl]pyrrolidine-2-carboxamide?

The InChIKey is PESTVUCFHHSJSZ-RJWMVNQGSA-N. The full InChI is InChI=1S/C29H38N6O2/c1-19(2)26(35-18-25(32-33-35)29(4,5)6)28(37)34-17-7-8-24(34)27(36)31-20(3)21-9-11-22(12-10-21)23-13-15-30-16-14-23/h9-16,18-20,24,26H,7-8,17H2,1-6H3,(H,31,36)/t20-,24-,26-/m0/s1.

What are the key properties of (2S)-1-[(2S)-2-(4-tert-butyltriazol-1-yl)-3-methylbutanoyl]-N-[(1S)-1-(4-pyridin-4-ylphenyl)ethyl]pyrrolidine-2-carboxamide?

(2S)-1-[(2S)-2-(4-tert-butyltriazol-1-yl)-3-methylbutanoyl]-N-[(1S)-1-(4-pyridin-4-ylphenyl)ethyl]pyrrolidine-2-carboxamide has a molecular weight of 502.66 g/mol, XLogP of 4.70, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-1-[(2S)-2-(4-tert-butyltriazol-1-yl)-3-methylbutanoyl]-N-[(1S)-1-(4-pyridin-4-ylphenyl)ethyl]pyrrolidine-2-carboxamide is sourced from PubChem (CID 170955664), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).