(2S)-4,4-difluoro-1-[(2S,3S)-2-hydroxy-3-[(3-hydroxy-2-methylbenzoyl)amino]-4-phenylbutanoyl]-3,3-dimethyl-N-(3-morpholin-4-ylpropyl)pyrrolidine-2-carboxamide

C32H42F2N4O6 — CID 58682203

About (2S)-4,4-difluoro-1-[(2S,3S)-2-hydroxy-3-[(3-hydroxy-2-methylbenzoyl)amino]-4-phenylbutanoyl]-3,3-dimethyl-N-(3-morpholin-4-ylpropyl)pyrrolidine-2-carboxamide

(2S)-4,4-difluoro-1-[(2S,3S)-2-hydroxy-3-[(3-hydroxy-2-methylbenzoyl)amino]-4-phenylbutanoyl]-3,3-dimethyl-N-(3-morpholin-4-ylpropyl)pyrrolidine-2-carboxamide (PubChem CID 58682203) has the molecular formula C32H42F2N4O6 and a molecular weight of 616.71 g/mol. Its IUPAC name is (2S)-4,4-difluoro-1-[(2S,3S)-2-hydroxy-3-[(3-hydroxy-2-methylbenzoyl)amino]-4-phenylbutanoyl]-3,3-dimethyl-N-(3-morpholin-4-ylpropyl)pyrrolidine-2-carboxamide.

Molecular Properties

• Compound Name: (2S)-4,4-difluoro-1-[(2S,3S)-2-hydroxy-3-[(3-hydroxy-2-methylbenzoyl)amino]-4-phenylbutanoyl]-3,3-dimethyl-N-(3-morpholin-4-ylpropyl)pyrrolidine-2-carboxamide
• PubChem CID: 58682203
• Molecular Formula: C32H42F2N4O6
• Molecular Weight: 616.71 g/mol
• Exact Mass: 616.31
• IUPAC Name: (2S)-4,4-difluoro-1-[(2S,3S)-2-hydroxy-3-[(3-hydroxy-2-methylbenzoyl)amino]-4-phenylbutanoyl]-3,3-dimethyl-N-(3-morpholin-4-ylpropyl)pyrrolidine-2-carboxamide
• SMILES: Cc1c(O)cccc1C(=O)N[C@@H](Cc1ccccc1)[C@H](O)C(=O)N1CC(F)(F)C(C)(C)[C@H]1C(=O)NCCCN1CCOCC1
• InChI: InChI=1S/C32H42F2N4O6/c1-21-23(11-7-12-25(21)39)28(41)36-24(19-22-9-5-4-6-10-22)26(40)30(43)38-20-32(33,34)31(2,3)27(38)29(42)35-13-8-14-37-15-17-44-18-16-37/h4-7,9-12,24,26-27,39-40H,8,13-20H2,1-3H3,(H,35,42)(H,36,41)/t24-,26-,27+/m0/s1
• InChIKey: PAELKSQIODUNHR-DOEKTCAHSA-N
• XLogP: 2.11
• TPSA: 131.44 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 7
• Rotatable Bonds: 11
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	616.71
LogP ≤ 5	2.11
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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]-3,3-dimethyl-N-(3-morpholin-4-ylpropyl)pyrrolidine-2-carboxamide?

The IUPAC name of (2S)-4,4-difluoro-1-[(2S,3S)-2-hydroxy-3-[(3-hydroxy-2-methylbenzoyl)amino]-4-phenylbutanoyl]-3,3-dimethyl-N-(3-morpholin-4-ylpropyl)pyrrolidine-2-carboxamide (CID 58682203) is (2S)-4,4-difluoro-1-[(2S,3S)-2-hydroxy-3-[(3-hydroxy-2-methylbenzoyl)amino]-4-phenylbutanoyl]-3,3-dimethyl-N-(3-morpholin-4-ylpropyl)pyrrolidine-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]-3,3-dimethyl-N-(3-morpholin-4-ylpropyl)pyrrolidine-2-carboxamide?

The canonical SMILES for (2S)-4,4-difluoro-1-[(2S,3S)-2-hydroxy-3-[(3-hydroxy-2-methylbenzoyl)amino]-4-phenylbutanoyl]-3,3-dimethyl-N-(3-morpholin-4-ylpropyl)pyrrolidine-2-carboxamide is Cc1c(O)cccc1C(=O)N[C@@H](Cc1ccccc1)[C@H](O)C(=O)N1CC(F)(F)C(C)(C)[C@H]1C(=O)NCCCN1CCOCC1.

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

The InChIKey is PAELKSQIODUNHR-DOEKTCAHSA-N. The full InChI is InChI=1S/C32H42F2N4O6/c1-21-23(11-7-12-25(21)39)28(41)36-24(19-22-9-5-4-6-10-22)26(40)30(43)38-20-32(33,34)31(2,3)27(38)29(42)35-13-8-14-37-15-17-44-18-16-37/h4-7,9-12,24,26-27,39-40H,8,13-20H2,1-3H3,(H,35,42)(H,36,41)/t24-,26-,27+/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]-3,3-dimethyl-N-(3-morpholin-4-ylpropyl)pyrrolidine-2-carboxamide?

(2S)-4,4-difluoro-1-[(2S,3S)-2-hydroxy-3-[(3-hydroxy-2-methylbenzoyl)amino]-4-phenylbutanoyl]-3,3-dimethyl-N-(3-morpholin-4-ylpropyl)pyrrolidine-2-carboxamide has a molecular weight of 616.71 g/mol, XLogP of 2.11, 11 rotatable bonds, 4 hydrogen bond donors, and 7 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]-3,3-dimethyl-N-(3-morpholin-4-ylpropyl)pyrrolidine-2-carboxamide is sourced from PubChem (CID 58682203), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).