(2S)-4,4-difluoro-1-[(2S,3S)-2-hydroxy-3-[(3-hydroxy-2-methylbenzoyl)amino]-4-phenylbutanoyl]-3-methyl-N-propylpyrrolidine-2-carboxamide

C27H33F2N3O5 — CID 163585952

About (2S)-4,4-difluoro-1-[(2S,3S)-2-hydroxy-3-[(3-hydroxy-2-methylbenzoyl)amino]-4-phenylbutanoyl]-3-methyl-N-propylpyrrolidine-2-carboxamide

(2S)-4,4-difluoro-1-[(2S,3S)-2-hydroxy-3-[(3-hydroxy-2-methylbenzoyl)amino]-4-phenylbutanoyl]-3-methyl-N-propylpyrrolidine-2-carboxamide (PubChem CID 163585952) has the molecular formula C27H33F2N3O5 and a molecular weight of 517.57 g/mol. Its IUPAC name is (2S)-4,4-difluoro-1-[(2S,3S)-2-hydroxy-3-[(3-hydroxy-2-methylbenzoyl)amino]-4-phenylbutanoyl]-3-methyl-N-propylpyrrolidine-2-carboxamide.

Molecular Properties

• Compound Name: (2S)-4,4-difluoro-1-[(2S,3S)-2-hydroxy-3-[(3-hydroxy-2-methylbenzoyl)amino]-4-phenylbutanoyl]-3-methyl-N-propylpyrrolidine-2-carboxamide
• PubChem CID: 163585952
• Molecular Formula: C27H33F2N3O5
• Molecular Weight: 517.57 g/mol
• Exact Mass: 517.24
• IUPAC Name: (2S)-4,4-difluoro-1-[(2S,3S)-2-hydroxy-3-[(3-hydroxy-2-methylbenzoyl)amino]-4-phenylbutanoyl]-3-methyl-N-propylpyrrolidine-2-carboxamide
• SMILES: CCCNC(=O)[C@@H]1C(C)C(F)(F)CN1C(=O)[C@@H](O)[C@H](Cc1ccccc1)NC(=O)c1cccc(O)c1C
• InChI: InChI=1S/C27H33F2N3O5/c1-4-13-30-25(36)22-17(3)27(28,29)15-32(22)26(37)23(34)20(14-18-9-6-5-7-10-18)31-24(35)19-11-8-12-21(33)16(19)2/h5-12,17,20,22-23,33-34H,4,13-15H2,1-3H3,(H,30,36)(H,31,35)/t17?,20-,22-,23-/m0/s1
• InChIKey: GLMDJRPBFRHBJR-PXBFGDCASA-N
• XLogP: 2.41
• TPSA: 118.97 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 5
• Rotatable Bonds: 9
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	517.57
LogP ≤ 5	2.41
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

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

The IUPAC name of (2S)-4,4-difluoro-1-[(2S,3S)-2-hydroxy-3-[(3-hydroxy-2-methylbenzoyl)amino]-4-phenylbutanoyl]-3-methyl-N-propylpyrrolidine-2-carboxamide (CID 163585952) is (2S)-4,4-difluoro-1-[(2S,3S)-2-hydroxy-3-[(3-hydroxy-2-methylbenzoyl)amino]-4-phenylbutanoyl]-3-methyl-N-propylpyrrolidine-2-carboxamide.

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

The canonical SMILES for (2S)-4,4-difluoro-1-[(2S,3S)-2-hydroxy-3-[(3-hydroxy-2-methylbenzoyl)amino]-4-phenylbutanoyl]-3-methyl-N-propylpyrrolidine-2-carboxamide is CCCNC(=O)[C@@H]1C(C)C(F)(F)CN1C(=O)[C@@H](O)[C@H](Cc1ccccc1)NC(=O)c1cccc(O)c1C.

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

The InChIKey is GLMDJRPBFRHBJR-PXBFGDCASA-N. The full InChI is InChI=1S/C27H33F2N3O5/c1-4-13-30-25(36)22-17(3)27(28,29)15-32(22)26(37)23(34)20(14-18-9-6-5-7-10-18)31-24(35)19-11-8-12-21(33)16(19)2/h5-12,17,20,22-23,33-34H,4,13-15H2,1-3H3,(H,30,36)(H,31,35)/t17?,20-,22-,23-/m0/s1.

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

(2S)-4,4-difluoro-1-[(2S,3S)-2-hydroxy-3-[(3-hydroxy-2-methylbenzoyl)amino]-4-phenylbutanoyl]-3-methyl-N-propylpyrrolidine-2-carboxamide has a molecular weight of 517.57 g/mol, XLogP of 2.41, 9 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-4,4-difluoro-1-[(2S,3S)-2-hydroxy-3-[(3-hydroxy-2-methylbenzoyl)amino]-4-phenylbutanoyl]-3-methyl-N-propylpyrrolidine-2-carboxamide is sourced from PubChem (CID 163585952), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).