(2S,4R)-N-[(3-ethoxycyclohexyl)methyl]-4-fluoro-1-[(3S)-2-hydroxy-3-[(3-hydroxy-2-methylbenzoyl)amino]-4-phenylbutanoyl]pyrrolidine-2-carboxamide

C32H42FN3O6 — CID 142194726

About (2S,4R)-N-[(3-ethoxycyclohexyl)methyl]-4-fluoro-1-[(3S)-2-hydroxy-3-[(3-hydroxy-2-methylbenzoyl)amino]-4-phenylbutanoyl]pyrrolidine-2-carboxamide

(2S,4R)-N-[(3-ethoxycyclohexyl)methyl]-4-fluoro-1-[(3S)-2-hydroxy-3-[(3-hydroxy-2-methylbenzoyl)amino]-4-phenylbutanoyl]pyrrolidine-2-carboxamide (PubChem CID 142194726) has the molecular formula C32H42FN3O6 and a molecular weight of 583.70 g/mol. Its IUPAC name is (2S,4R)-N-[(3-ethoxycyclohexyl)methyl]-4-fluoro-1-[(3S)-2-hydroxy-3-[(3-hydroxy-2-methylbenzoyl)amino]-4-phenylbutanoyl]pyrrolidine-2-carboxamide.

Molecular Properties

• Compound Name: (2S,4R)-N-[(3-ethoxycyclohexyl)methyl]-4-fluoro-1-[(3S)-2-hydroxy-3-[(3-hydroxy-2-methylbenzoyl)amino]-4-phenylbutanoyl]pyrrolidine-2-carboxamide
• PubChem CID: 142194726
• Molecular Formula: C32H42FN3O6
• Molecular Weight: 583.70 g/mol
• Exact Mass: 583.31
• IUPAC Name: (2S,4R)-N-[(3-ethoxycyclohexyl)methyl]-4-fluoro-1-[(3S)-2-hydroxy-3-[(3-hydroxy-2-methylbenzoyl)amino]-4-phenylbutanoyl]pyrrolidine-2-carboxamide
• SMILES: CCOC1CCCC(CNC(=O)[C@@H]2C[C@@H](F)CN2C(=O)C(O)[C@H](Cc2ccccc2)NC(=O)c2cccc(O)c2C)C1
• InChI: InChI=1S/C32H42FN3O6/c1-3-42-24-12-7-11-22(15-24)18-34-31(40)27-17-23(33)19-36(27)32(41)29(38)26(16-21-9-5-4-6-10-21)35-30(39)25-13-8-14-28(37)20(25)2/h4-6,8-10,13-14,22-24,26-27,29,37-38H,3,7,11-12,15-19H2,1-2H3,(H,34,40)(H,35,39)/t22?,23-,24?,26+,27+,29?/m1/s1
• InChIKey: ARQQQEFHHLGGMB-VUWVYZDNSA-N
• XLogP: 3.05
• TPSA: 128.20 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 6
• Rotatable Bonds: 11
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	583.70
LogP ≤ 5	3.05
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of (2S,4R)-N-[(3-ethoxycyclohexyl)methyl]-4-fluoro-1-[(3S)-2-hydroxy-3-[(3-hydroxy-2-methylbenzoyl)amino]-4-phenylbutanoyl]pyrrolidine-2-carboxamide?

The IUPAC name of (2S,4R)-N-[(3-ethoxycyclohexyl)methyl]-4-fluoro-1-[(3S)-2-hydroxy-3-[(3-hydroxy-2-methylbenzoyl)amino]-4-phenylbutanoyl]pyrrolidine-2-carboxamide (CID 142194726) is (2S,4R)-N-[(3-ethoxycyclohexyl)methyl]-4-fluoro-1-[(3S)-2-hydroxy-3-[(3-hydroxy-2-methylbenzoyl)amino]-4-phenylbutanoyl]pyrrolidine-2-carboxamide.

What is the SMILES notation for (2S,4R)-N-[(3-ethoxycyclohexyl)methyl]-4-fluoro-1-[(3S)-2-hydroxy-3-[(3-hydroxy-2-methylbenzoyl)amino]-4-phenylbutanoyl]pyrrolidine-2-carboxamide?

The canonical SMILES for (2S,4R)-N-[(3-ethoxycyclohexyl)methyl]-4-fluoro-1-[(3S)-2-hydroxy-3-[(3-hydroxy-2-methylbenzoyl)amino]-4-phenylbutanoyl]pyrrolidine-2-carboxamide is CCOC1CCCC(CNC(=O)[C@@H]2C[C@@H](F)CN2C(=O)C(O)[C@H](Cc2ccccc2)NC(=O)c2cccc(O)c2C)C1.

What is the InChIKey of (2S,4R)-N-[(3-ethoxycyclohexyl)methyl]-4-fluoro-1-[(3S)-2-hydroxy-3-[(3-hydroxy-2-methylbenzoyl)amino]-4-phenylbutanoyl]pyrrolidine-2-carboxamide?

The InChIKey is ARQQQEFHHLGGMB-VUWVYZDNSA-N. The full InChI is InChI=1S/C32H42FN3O6/c1-3-42-24-12-7-11-22(15-24)18-34-31(40)27-17-23(33)19-36(27)32(41)29(38)26(16-21-9-5-4-6-10-21)35-30(39)25-13-8-14-28(37)20(25)2/h4-6,8-10,13-14,22-24,26-27,29,37-38H,3,7,11-12,15-19H2,1-2H3,(H,34,40)(H,35,39)/t22?,23-,24?,26+,27+,29?/m1/s1.

What are the key properties of (2S,4R)-N-[(3-ethoxycyclohexyl)methyl]-4-fluoro-1-[(3S)-2-hydroxy-3-[(3-hydroxy-2-methylbenzoyl)amino]-4-phenylbutanoyl]pyrrolidine-2-carboxamide?

(2S,4R)-N-[(3-ethoxycyclohexyl)methyl]-4-fluoro-1-[(3S)-2-hydroxy-3-[(3-hydroxy-2-methylbenzoyl)amino]-4-phenylbutanoyl]pyrrolidine-2-carboxamide has a molecular weight of 583.70 g/mol, XLogP of 3.05, 11 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (2S,4R)-N-[(3-ethoxycyclohexyl)methyl]-4-fluoro-1-[(3S)-2-hydroxy-3-[(3-hydroxy-2-methylbenzoyl)amino]-4-phenylbutanoyl]pyrrolidine-2-carboxamide is sourced from PubChem (CID 142194726), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).