(2S,4R)-N-[(1R)-1-[4-(2-chlorophenyl)phenyl]-2-hydroxyethyl]-4-hydroxy-1-[(2S)-3-methyl-2-(4-propan-2-yltriazol-1-yl)butanoyl]pyrrolidine-2-carboxamide

C29H36ClN5O4 — CID 170954847

About (2S,4R)-N-[(1R)-1-[4-(2-chlorophenyl)phenyl]-2-hydroxyethyl]-4-hydroxy-1-[(2S)-3-methyl-2-(4-propan-2-yltriazol-1-yl)butanoyl]pyrrolidine-2-carboxamide

(2S,4R)-N-[(1R)-1-[4-(2-chlorophenyl)phenyl]-2-hydroxyethyl]-4-hydroxy-1-[(2S)-3-methyl-2-(4-propan-2-yltriazol-1-yl)butanoyl]pyrrolidine-2-carboxamide (PubChem CID 170954847) has the molecular formula C29H36ClN5O4 and a molecular weight of 554.09 g/mol. Its IUPAC name is (2S,4R)-N-[(1R)-1-[4-(2-chlorophenyl)phenyl]-2-hydroxyethyl]-4-hydroxy-1-[(2S)-3-methyl-2-(4-propan-2-yltriazol-1-yl)butanoyl]pyrrolidine-2-carboxamide.

Molecular Properties

• Compound Name: (2S,4R)-N-[(1R)-1-[4-(2-chlorophenyl)phenyl]-2-hydroxyethyl]-4-hydroxy-1-[(2S)-3-methyl-2-(4-propan-2-yltriazol-1-yl)butanoyl]pyrrolidine-2-carboxamide
• PubChem CID: 170954847
• Molecular Formula: C29H36ClN5O4
• Molecular Weight: 554.09 g/mol
• Exact Mass: 553.25
• IUPAC Name: (2S,4R)-N-[(1R)-1-[4-(2-chlorophenyl)phenyl]-2-hydroxyethyl]-4-hydroxy-1-[(2S)-3-methyl-2-(4-propan-2-yltriazol-1-yl)butanoyl]pyrrolidine-2-carboxamide
• SMILES: CC(C)c1cn([C@H](C(=O)N2C[C@H](O)C[C@H]2C(=O)N[C@@H](CO)c2ccc(-c3ccccc3Cl)cc2)C(C)C)nn1
• InChI: InChI=1S/C29H36ClN5O4/c1-17(2)24-15-35(33-32-24)27(18(3)4)29(39)34-14-21(37)13-26(34)28(38)31-25(16-36)20-11-9-19(10-12-20)22-7-5-6-8-23(22)30/h5-12,15,17-18,21,25-27,36-37H,13-14,16H2,1-4H3,(H,31,38)/t21-,25+,26+,27+/m1/s1
• InChIKey: CUJDFWHCWJLZBD-FBZFJNBBSA-N
• XLogP: 3.73
• TPSA: 120.58 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	554.09
LogP ≤ 5	3.73
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of (2S,4R)-N-[(1R)-1-[4-(2-chlorophenyl)phenyl]-2-hydroxyethyl]-4-hydroxy-1-[(2S)-3-methyl-2-(4-propan-2-yltriazol-1-yl)butanoyl]pyrrolidine-2-carboxamide?

The IUPAC name of (2S,4R)-N-[(1R)-1-[4-(2-chlorophenyl)phenyl]-2-hydroxyethyl]-4-hydroxy-1-[(2S)-3-methyl-2-(4-propan-2-yltriazol-1-yl)butanoyl]pyrrolidine-2-carboxamide (CID 170954847) is (2S,4R)-N-[(1R)-1-[4-(2-chlorophenyl)phenyl]-2-hydroxyethyl]-4-hydroxy-1-[(2S)-3-methyl-2-(4-propan-2-yltriazol-1-yl)butanoyl]pyrrolidine-2-carboxamide.

What is the SMILES notation for (2S,4R)-N-[(1R)-1-[4-(2-chlorophenyl)phenyl]-2-hydroxyethyl]-4-hydroxy-1-[(2S)-3-methyl-2-(4-propan-2-yltriazol-1-yl)butanoyl]pyrrolidine-2-carboxamide?

The canonical SMILES for (2S,4R)-N-[(1R)-1-[4-(2-chlorophenyl)phenyl]-2-hydroxyethyl]-4-hydroxy-1-[(2S)-3-methyl-2-(4-propan-2-yltriazol-1-yl)butanoyl]pyrrolidine-2-carboxamide is CC(C)c1cn([C@H](C(=O)N2C[C@H](O)C[C@H]2C(=O)N[C@@H](CO)c2ccc(-c3ccccc3Cl)cc2)C(C)C)nn1.

What is the InChIKey of (2S,4R)-N-[(1R)-1-[4-(2-chlorophenyl)phenyl]-2-hydroxyethyl]-4-hydroxy-1-[(2S)-3-methyl-2-(4-propan-2-yltriazol-1-yl)butanoyl]pyrrolidine-2-carboxamide?

The InChIKey is CUJDFWHCWJLZBD-FBZFJNBBSA-N. The full InChI is InChI=1S/C29H36ClN5O4/c1-17(2)24-15-35(33-32-24)27(18(3)4)29(39)34-14-21(37)13-26(34)28(38)31-25(16-36)20-11-9-19(10-12-20)22-7-5-6-8-23(22)30/h5-12,15,17-18,21,25-27,36-37H,13-14,16H2,1-4H3,(H,31,38)/t21-,25+,26+,27+/m1/s1.

What are the key properties of (2S,4R)-N-[(1R)-1-[4-(2-chlorophenyl)phenyl]-2-hydroxyethyl]-4-hydroxy-1-[(2S)-3-methyl-2-(4-propan-2-yltriazol-1-yl)butanoyl]pyrrolidine-2-carboxamide?

(2S,4R)-N-[(1R)-1-[4-(2-chlorophenyl)phenyl]-2-hydroxyethyl]-4-hydroxy-1-[(2S)-3-methyl-2-(4-propan-2-yltriazol-1-yl)butanoyl]pyrrolidine-2-carboxamide has a molecular weight of 554.09 g/mol, XLogP of 3.73, 9 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (2S,4R)-N-[(1R)-1-[4-(2-chlorophenyl)phenyl]-2-hydroxyethyl]-4-hydroxy-1-[(2S)-3-methyl-2-(4-propan-2-yltriazol-1-yl)butanoyl]pyrrolidine-2-carboxamide is sourced from PubChem (CID 170954847), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).