(2S,4R)-1-[(2S)-3,3-dimethyl-2-(4-piperidin-4-yltriazol-1-yl)butanoyl]-4-hydroxy-N-[(1S)-1-(4-pyridin-2-ylphenyl)ethyl]pyrrolidine-2-carboxamide

C31H41N7O3 — CID 177320913

About (2S,4R)-1-[(2S)-3,3-dimethyl-2-(4-piperidin-4-yltriazol-1-yl)butanoyl]-4-hydroxy-N-[(1S)-1-(4-pyridin-2-ylphenyl)ethyl]pyrrolidine-2-carboxamide

(2S,4R)-1-[(2S)-3,3-dimethyl-2-(4-piperidin-4-yltriazol-1-yl)butanoyl]-4-hydroxy-N-[(1S)-1-(4-pyridin-2-ylphenyl)ethyl]pyrrolidine-2-carboxamide (PubChem CID 177320913) has the molecular formula C31H41N7O3 and a molecular weight of 559.72 g/mol. Its IUPAC name is (2S,4R)-1-[(2S)-3,3-dimethyl-2-(4-piperidin-4-yltriazol-1-yl)butanoyl]-4-hydroxy-N-[(1S)-1-(4-pyridin-2-ylphenyl)ethyl]pyrrolidine-2-carboxamide.

Molecular Properties

• Compound Name: (2S,4R)-1-[(2S)-3,3-dimethyl-2-(4-piperidin-4-yltriazol-1-yl)butanoyl]-4-hydroxy-N-[(1S)-1-(4-pyridin-2-ylphenyl)ethyl]pyrrolidine-2-carboxamide
• PubChem CID: 177320913
• Molecular Formula: C31H41N7O3
• Molecular Weight: 559.72 g/mol
• Exact Mass: 559.33
• IUPAC Name: (2S,4R)-1-[(2S)-3,3-dimethyl-2-(4-piperidin-4-yltriazol-1-yl)butanoyl]-4-hydroxy-N-[(1S)-1-(4-pyridin-2-ylphenyl)ethyl]pyrrolidine-2-carboxamide
• SMILES: C[C@H](NC(=O)[C@@H]1C[C@@H](O)CN1C(=O)[C@@H](n1cc(C2CCNCC2)nn1)C(C)(C)C)c1ccc(-c2ccccn2)cc1
• InChI: InChI=1S/C31H41N7O3/c1-20(21-8-10-22(11-9-21)25-7-5-6-14-33-25)34-29(40)27-17-24(39)18-37(27)30(41)28(31(2,3)4)38-19-26(35-36-38)23-12-15-32-16-13-23/h5-11,14,19-20,23-24,27-28,32,39H,12-13,15-18H2,1-4H3,(H,34,40)/t20-,24+,27-,28+/m0/s1
• InChIKey: MAOFRZAQFJIUDW-VYLXUYPLSA-N
• XLogP: 3.23
• TPSA: 125.27 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	559.72
LogP ≤ 5	3.23
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of (2S,4R)-1-[(2S)-3,3-dimethyl-2-(4-piperidin-4-yltriazol-1-yl)butanoyl]-4-hydroxy-N-[(1S)-1-(4-pyridin-2-ylphenyl)ethyl]pyrrolidine-2-carboxamide?

The IUPAC name of (2S,4R)-1-[(2S)-3,3-dimethyl-2-(4-piperidin-4-yltriazol-1-yl)butanoyl]-4-hydroxy-N-[(1S)-1-(4-pyridin-2-ylphenyl)ethyl]pyrrolidine-2-carboxamide (CID 177320913) is (2S,4R)-1-[(2S)-3,3-dimethyl-2-(4-piperidin-4-yltriazol-1-yl)butanoyl]-4-hydroxy-N-[(1S)-1-(4-pyridin-2-ylphenyl)ethyl]pyrrolidine-2-carboxamide.

What is the SMILES notation for (2S,4R)-1-[(2S)-3,3-dimethyl-2-(4-piperidin-4-yltriazol-1-yl)butanoyl]-4-hydroxy-N-[(1S)-1-(4-pyridin-2-ylphenyl)ethyl]pyrrolidine-2-carboxamide?

The canonical SMILES for (2S,4R)-1-[(2S)-3,3-dimethyl-2-(4-piperidin-4-yltriazol-1-yl)butanoyl]-4-hydroxy-N-[(1S)-1-(4-pyridin-2-ylphenyl)ethyl]pyrrolidine-2-carboxamide is C[C@H](NC(=O)[C@@H]1C[C@@H](O)CN1C(=O)[C@@H](n1cc(C2CCNCC2)nn1)C(C)(C)C)c1ccc(-c2ccccn2)cc1.

What is the InChIKey of (2S,4R)-1-[(2S)-3,3-dimethyl-2-(4-piperidin-4-yltriazol-1-yl)butanoyl]-4-hydroxy-N-[(1S)-1-(4-pyridin-2-ylphenyl)ethyl]pyrrolidine-2-carboxamide?

The InChIKey is MAOFRZAQFJIUDW-VYLXUYPLSA-N. The full InChI is InChI=1S/C31H41N7O3/c1-20(21-8-10-22(11-9-21)25-7-5-6-14-33-25)34-29(40)27-17-24(39)18-37(27)30(41)28(31(2,3)4)38-19-26(35-36-38)23-12-15-32-16-13-23/h5-11,14,19-20,23-24,27-28,32,39H,12-13,15-18H2,1-4H3,(H,34,40)/t20-,24+,27-,28+/m0/s1.

What are the key properties of (2S,4R)-1-[(2S)-3,3-dimethyl-2-(4-piperidin-4-yltriazol-1-yl)butanoyl]-4-hydroxy-N-[(1S)-1-(4-pyridin-2-ylphenyl)ethyl]pyrrolidine-2-carboxamide?

(2S,4R)-1-[(2S)-3,3-dimethyl-2-(4-piperidin-4-yltriazol-1-yl)butanoyl]-4-hydroxy-N-[(1S)-1-(4-pyridin-2-ylphenyl)ethyl]pyrrolidine-2-carboxamide has a molecular weight of 559.72 g/mol, XLogP of 3.23, 7 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (2S,4R)-1-[(2S)-3,3-dimethyl-2-(4-piperidin-4-yltriazol-1-yl)butanoyl]-4-hydroxy-N-[(1S)-1-(4-pyridin-2-ylphenyl)ethyl]pyrrolidine-2-carboxamide is sourced from PubChem (CID 177320913), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).