N-[(2S)-6-(2-bicyclo[2.2.1]heptanylamino)-3-hydroxy-5-methyl-6-oxo-1-phenylhexan-2-yl]-2-fluoro-3-(2-oxopyrrolidin-1-yl)benzamide

C31H38FN3O4 — CID 142246213

About N-[(2S)-6-(2-bicyclo[2.2.1]heptanylamino)-3-hydroxy-5-methyl-6-oxo-1-phenylhexan-2-yl]-2-fluoro-3-(2-oxopyrrolidin-1-yl)benzamide

N-[(2S)-6-(2-bicyclo[2.2.1]heptanylamino)-3-hydroxy-5-methyl-6-oxo-1-phenylhexan-2-yl]-2-fluoro-3-(2-oxopyrrolidin-1-yl)benzamide (PubChem CID 142246213) has the molecular formula C31H38FN3O4 and a molecular weight of 535.66 g/mol. Its IUPAC name is N-[(2S)-6-(2-bicyclo[2.2.1]heptanylamino)-3-hydroxy-5-methyl-6-oxo-1-phenylhexan-2-yl]-2-fluoro-3-(2-oxopyrrolidin-1-yl)benzamide.

Molecular Properties

• Compound Name: N-[(2S)-6-(2-bicyclo[2.2.1]heptanylamino)-3-hydroxy-5-methyl-6-oxo-1-phenylhexan-2-yl]-2-fluoro-3-(2-oxopyrrolidin-1-yl)benzamide
• PubChem CID: 142246213
• Molecular Formula: C31H38FN3O4
• Molecular Weight: 535.66 g/mol
• Exact Mass: 535.28
• IUPAC Name: N-[(2S)-6-(2-bicyclo[2.2.1]heptanylamino)-3-hydroxy-5-methyl-6-oxo-1-phenylhexan-2-yl]-2-fluoro-3-(2-oxopyrrolidin-1-yl)benzamide
• SMILES: CC(CC(O)[C@H](Cc1ccccc1)NC(=O)c1cccc(N2CCCC2=O)c1F)C(=O)NC1CC2CCC1C2
• InChI: InChI=1S/C31H38FN3O4/c1-19(30(38)33-24-18-21-12-13-22(24)16-21)15-27(36)25(17-20-7-3-2-4-8-20)34-31(39)23-9-5-10-26(29(23)32)35-14-6-11-28(35)37/h2-5,7-10,19,21-22,24-25,27,36H,6,11-18H2,1H3,(H,33,38)(H,34,39)/t19?,21?,22?,24?,25-,27?/m0/s1
• InChIKey: BRSYDVMCNWCJTB-XQIJPCNNSA-N
• XLogP: 3.99
• TPSA: 98.74 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 4
• Rotatable Bonds: 10
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	535.66
LogP ≤ 5	3.99
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of N-[(2S)-6-(2-bicyclo[2.2.1]heptanylamino)-3-hydroxy-5-methyl-6-oxo-1-phenylhexan-2-yl]-2-fluoro-3-(2-oxopyrrolidin-1-yl)benzamide?

The IUPAC name of N-[(2S)-6-(2-bicyclo[2.2.1]heptanylamino)-3-hydroxy-5-methyl-6-oxo-1-phenylhexan-2-yl]-2-fluoro-3-(2-oxopyrrolidin-1-yl)benzamide (CID 142246213) is N-[(2S)-6-(2-bicyclo[2.2.1]heptanylamino)-3-hydroxy-5-methyl-6-oxo-1-phenylhexan-2-yl]-2-fluoro-3-(2-oxopyrrolidin-1-yl)benzamide.

What is the SMILES notation for N-[(2S)-6-(2-bicyclo[2.2.1]heptanylamino)-3-hydroxy-5-methyl-6-oxo-1-phenylhexan-2-yl]-2-fluoro-3-(2-oxopyrrolidin-1-yl)benzamide?

The canonical SMILES for N-[(2S)-6-(2-bicyclo[2.2.1]heptanylamino)-3-hydroxy-5-methyl-6-oxo-1-phenylhexan-2-yl]-2-fluoro-3-(2-oxopyrrolidin-1-yl)benzamide is CC(CC(O)[C@H](Cc1ccccc1)NC(=O)c1cccc(N2CCCC2=O)c1F)C(=O)NC1CC2CCC1C2.

What is the InChIKey of N-[(2S)-6-(2-bicyclo[2.2.1]heptanylamino)-3-hydroxy-5-methyl-6-oxo-1-phenylhexan-2-yl]-2-fluoro-3-(2-oxopyrrolidin-1-yl)benzamide?

The InChIKey is BRSYDVMCNWCJTB-XQIJPCNNSA-N. The full InChI is InChI=1S/C31H38FN3O4/c1-19(30(38)33-24-18-21-12-13-22(24)16-21)15-27(36)25(17-20-7-3-2-4-8-20)34-31(39)23-9-5-10-26(29(23)32)35-14-6-11-28(35)37/h2-5,7-10,19,21-22,24-25,27,36H,6,11-18H2,1H3,(H,33,38)(H,34,39)/t19?,21?,22?,24?,25-,27?/m0/s1.

What are the key properties of N-[(2S)-6-(2-bicyclo[2.2.1]heptanylamino)-3-hydroxy-5-methyl-6-oxo-1-phenylhexan-2-yl]-2-fluoro-3-(2-oxopyrrolidin-1-yl)benzamide?

N-[(2S)-6-(2-bicyclo[2.2.1]heptanylamino)-3-hydroxy-5-methyl-6-oxo-1-phenylhexan-2-yl]-2-fluoro-3-(2-oxopyrrolidin-1-yl)benzamide has a molecular weight of 535.66 g/mol, XLogP of 3.99, 10 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(2S)-6-(2-bicyclo[2.2.1]heptanylamino)-3-hydroxy-5-methyl-6-oxo-1-phenylhexan-2-yl]-2-fluoro-3-(2-oxopyrrolidin-1-yl)benzamide is sourced from PubChem (CID 142246213), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).