N-[(2R)-butan-2-yl]-4,4-difluoro-1-[2-hydroxy-2-[1-[(3-hydroxy-2,5-dimethylbenzoyl)amino]-2-phenylcyclopropyl]acetyl]-3,3-dimethylpyrrolidine-2-carboxamide

C31H39F2N3O5 — CID 162580664

About N-[(2R)-butan-2-yl]-4,4-difluoro-1-[2-hydroxy-2-[1-[(3-hydroxy-2,5-dimethylbenzoyl)amino]-2-phenylcyclopropyl]acetyl]-3,3-dimethylpyrrolidine-2-carboxamide

N-[(2R)-butan-2-yl]-4,4-difluoro-1-[2-hydroxy-2-[1-[(3-hydroxy-2,5-dimethylbenzoyl)amino]-2-phenylcyclopropyl]acetyl]-3,3-dimethylpyrrolidine-2-carboxamide (PubChem CID 162580664) has the molecular formula C31H39F2N3O5 and a molecular weight of 571.67 g/mol. Its IUPAC name is N-[(2R)-butan-2-yl]-4,4-difluoro-1-[2-hydroxy-2-[1-[(3-hydroxy-2,5-dimethylbenzoyl)amino]-2-phenylcyclopropyl]acetyl]-3,3-dimethylpyrrolidine-2-carboxamide.

Molecular Properties

• Compound Name: N-[(2R)-butan-2-yl]-4,4-difluoro-1-[2-hydroxy-2-[1-[(3-hydroxy-2,5-dimethylbenzoyl)amino]-2-phenylcyclopropyl]acetyl]-3,3-dimethylpyrrolidine-2-carboxamide
• PubChem CID: 162580664
• Molecular Formula: C31H39F2N3O5
• Molecular Weight: 571.67 g/mol
• Exact Mass: 571.29
• IUPAC Name: N-[(2R)-butan-2-yl]-4,4-difluoro-1-[2-hydroxy-2-[1-[(3-hydroxy-2,5-dimethylbenzoyl)amino]-2-phenylcyclopropyl]acetyl]-3,3-dimethylpyrrolidine-2-carboxamide
• SMILES: CC[C@@H](C)NC(=O)C1N(C(=O)C(O)C2(NC(=O)c3cc(C)cc(O)c3C)CC2c2ccccc2)CC(F)(F)C1(C)C
• InChI: InChI=1S/C31H39F2N3O5/c1-7-18(3)34-27(40)24-29(5,6)31(32,33)16-36(24)28(41)25(38)30(15-22(30)20-11-9-8-10-12-20)35-26(39)21-13-17(2)14-23(37)19(21)4/h8-14,18,22,24-25,37-38H,7,15-16H2,1-6H3,(H,34,40)(H,35,39)/t18-,22?,24?,25?,30?/m1/s1
• InChIKey: KUSRNFFFVOUUKU-XXMVGGGDSA-N
• XLogP: 3.81
• TPSA: 118.97 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	571.67
LogP ≤ 5	3.81
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of N-[(2R)-butan-2-yl]-4,4-difluoro-1-[2-hydroxy-2-[1-[(3-hydroxy-2,5-dimethylbenzoyl)amino]-2-phenylcyclopropyl]acetyl]-3,3-dimethylpyrrolidine-2-carboxamide?

The IUPAC name of N-[(2R)-butan-2-yl]-4,4-difluoro-1-[2-hydroxy-2-[1-[(3-hydroxy-2,5-dimethylbenzoyl)amino]-2-phenylcyclopropyl]acetyl]-3,3-dimethylpyrrolidine-2-carboxamide (CID 162580664) is N-[(2R)-butan-2-yl]-4,4-difluoro-1-[2-hydroxy-2-[1-[(3-hydroxy-2,5-dimethylbenzoyl)amino]-2-phenylcyclopropyl]acetyl]-3,3-dimethylpyrrolidine-2-carboxamide.

What is the SMILES notation for N-[(2R)-butan-2-yl]-4,4-difluoro-1-[2-hydroxy-2-[1-[(3-hydroxy-2,5-dimethylbenzoyl)amino]-2-phenylcyclopropyl]acetyl]-3,3-dimethylpyrrolidine-2-carboxamide?

The canonical SMILES for N-[(2R)-butan-2-yl]-4,4-difluoro-1-[2-hydroxy-2-[1-[(3-hydroxy-2,5-dimethylbenzoyl)amino]-2-phenylcyclopropyl]acetyl]-3,3-dimethylpyrrolidine-2-carboxamide is CC[C@@H](C)NC(=O)C1N(C(=O)C(O)C2(NC(=O)c3cc(C)cc(O)c3C)CC2c2ccccc2)CC(F)(F)C1(C)C.

What is the InChIKey of N-[(2R)-butan-2-yl]-4,4-difluoro-1-[2-hydroxy-2-[1-[(3-hydroxy-2,5-dimethylbenzoyl)amino]-2-phenylcyclopropyl]acetyl]-3,3-dimethylpyrrolidine-2-carboxamide?

The InChIKey is KUSRNFFFVOUUKU-XXMVGGGDSA-N. The full InChI is InChI=1S/C31H39F2N3O5/c1-7-18(3)34-27(40)24-29(5,6)31(32,33)16-36(24)28(41)25(38)30(15-22(30)20-11-9-8-10-12-20)35-26(39)21-13-17(2)14-23(37)19(21)4/h8-14,18,22,24-25,37-38H,7,15-16H2,1-6H3,(H,34,40)(H,35,39)/t18-,22?,24?,25?,30?/m1/s1.

What are the key properties of N-[(2R)-butan-2-yl]-4,4-difluoro-1-[2-hydroxy-2-[1-[(3-hydroxy-2,5-dimethylbenzoyl)amino]-2-phenylcyclopropyl]acetyl]-3,3-dimethylpyrrolidine-2-carboxamide?

N-[(2R)-butan-2-yl]-4,4-difluoro-1-[2-hydroxy-2-[1-[(3-hydroxy-2,5-dimethylbenzoyl)amino]-2-phenylcyclopropyl]acetyl]-3,3-dimethylpyrrolidine-2-carboxamide has a molecular weight of 571.67 g/mol, XLogP of 3.81, 8 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(2R)-butan-2-yl]-4,4-difluoro-1-[2-hydroxy-2-[1-[(3-hydroxy-2,5-dimethylbenzoyl)amino]-2-phenylcyclopropyl]acetyl]-3,3-dimethylpyrrolidine-2-carboxamide is sourced from PubChem (CID 162580664), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).