1-N-[(1R)-1-(4-fluorophenyl)ethyl]-3-N-[(1R,2S)-1-hydroxy-1-[(2R,5S)-5-methylpyrrolidin-2-yl]-3-phenylpropan-2-yl]-5-[methyl(methylsulfonyl)amino]benzene-1,3-dicarboxamide

C32H39FN4O5S — CID 58699979

About 1-N-[(1R)-1-(4-fluorophenyl)ethyl]-3-N-[(1R,2S)-1-hydroxy-1-[(2R,5S)-5-methylpyrrolidin-2-yl]-3-phenylpropan-2-yl]-5-[methyl(methylsulfonyl)amino]benzene-1,3-dicarboxamide

1-N-[(1R)-1-(4-fluorophenyl)ethyl]-3-N-[(1R,2S)-1-hydroxy-1-[(2R,5S)-5-methylpyrrolidin-2-yl]-3-phenylpropan-2-yl]-5-[methyl(methylsulfonyl)amino]benzene-1,3-dicarboxamide (PubChem CID 58699979) has the molecular formula C32H39FN4O5S and a molecular weight of 610.75 g/mol. Its IUPAC name is 1-N-[(1R)-1-(4-fluorophenyl)ethyl]-3-N-[(1R,2S)-1-hydroxy-1-[(2R,5S)-5-methylpyrrolidin-2-yl]-3-phenylpropan-2-yl]-5-[methyl(methylsulfonyl)amino]benzene-1,3-dicarboxamide.

Molecular Properties

• Compound Name: 1-N-[(1R)-1-(4-fluorophenyl)ethyl]-3-N-[(1R,2S)-1-hydroxy-1-[(2R,5S)-5-methylpyrrolidin-2-yl]-3-phenylpropan-2-yl]-5-[methyl(methylsulfonyl)amino]benzene-1,3-dicarboxamide
• PubChem CID: 58699979
• Molecular Formula: C32H39FN4O5S
• Molecular Weight: 610.75 g/mol
• Exact Mass: 610.26
• IUPAC Name: 1-N-[(1R)-1-(4-fluorophenyl)ethyl]-3-N-[(1R,2S)-1-hydroxy-1-[(2R,5S)-5-methylpyrrolidin-2-yl]-3-phenylpropan-2-yl]-5-[methyl(methylsulfonyl)amino]benzene-1,3-dicarboxamide
• SMILES: C[C@H]1CC[C@H]([C@@H](O)[C@H](Cc2ccccc2)NC(=O)c2cc(C(=O)N[C@H](C)c3ccc(F)cc3)cc(N(C)S(C)(=O)=O)c2)N1
• InChI: InChI=1S/C32H39FN4O5S/c1-20-10-15-28(34-20)30(38)29(16-22-8-6-5-7-9-22)36-32(40)25-17-24(18-27(19-25)37(3)43(4,41)42)31(39)35-21(2)23-11-13-26(33)14-12-23/h5-9,11-14,17-21,28-30,34,38H,10,15-16H2,1-4H3,(H,35,39)(H,36,40)/t20-,21+,28+,29-,30+/m0/s1
• InChIKey: CYAYNZFXQIDJMJ-ZAKVFCGHSA-N
• XLogP: 3.56
• TPSA: 127.84 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 6
• Rotatable Bonds: 11
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	610.75
LogP ≤ 5	3.56
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 1-N-[(1R)-1-(4-fluorophenyl)ethyl]-3-N-[(1R,2S)-1-hydroxy-1-[(2R,5S)-5-methylpyrrolidin-2-yl]-3-phenylpropan-2-yl]-5-[methyl(methylsulfonyl)amino]benzene-1,3-dicarboxamide?

The IUPAC name of 1-N-[(1R)-1-(4-fluorophenyl)ethyl]-3-N-[(1R,2S)-1-hydroxy-1-[(2R,5S)-5-methylpyrrolidin-2-yl]-3-phenylpropan-2-yl]-5-[methyl(methylsulfonyl)amino]benzene-1,3-dicarboxamide (CID 58699979) is 1-N-[(1R)-1-(4-fluorophenyl)ethyl]-3-N-[(1R,2S)-1-hydroxy-1-[(2R,5S)-5-methylpyrrolidin-2-yl]-3-phenylpropan-2-yl]-5-[methyl(methylsulfonyl)amino]benzene-1,3-dicarboxamide.

What is the SMILES notation for 1-N-[(1R)-1-(4-fluorophenyl)ethyl]-3-N-[(1R,2S)-1-hydroxy-1-[(2R,5S)-5-methylpyrrolidin-2-yl]-3-phenylpropan-2-yl]-5-[methyl(methylsulfonyl)amino]benzene-1,3-dicarboxamide?

The canonical SMILES for 1-N-[(1R)-1-(4-fluorophenyl)ethyl]-3-N-[(1R,2S)-1-hydroxy-1-[(2R,5S)-5-methylpyrrolidin-2-yl]-3-phenylpropan-2-yl]-5-[methyl(methylsulfonyl)amino]benzene-1,3-dicarboxamide is C[C@H]1CC[C@H]([C@@H](O)[C@H](Cc2ccccc2)NC(=O)c2cc(C(=O)N[C@H](C)c3ccc(F)cc3)cc(N(C)S(C)(=O)=O)c2)N1.

What is the InChIKey of 1-N-[(1R)-1-(4-fluorophenyl)ethyl]-3-N-[(1R,2S)-1-hydroxy-1-[(2R,5S)-5-methylpyrrolidin-2-yl]-3-phenylpropan-2-yl]-5-[methyl(methylsulfonyl)amino]benzene-1,3-dicarboxamide?

The InChIKey is CYAYNZFXQIDJMJ-ZAKVFCGHSA-N. The full InChI is InChI=1S/C32H39FN4O5S/c1-20-10-15-28(34-20)30(38)29(16-22-8-6-5-7-9-22)36-32(40)25-17-24(18-27(19-25)37(3)43(4,41)42)31(39)35-21(2)23-11-13-26(33)14-12-23/h5-9,11-14,17-21,28-30,34,38H,10,15-16H2,1-4H3,(H,35,39)(H,36,40)/t20-,21+,28+,29-,30+/m0/s1.

What are the key properties of 1-N-[(1R)-1-(4-fluorophenyl)ethyl]-3-N-[(1R,2S)-1-hydroxy-1-[(2R,5S)-5-methylpyrrolidin-2-yl]-3-phenylpropan-2-yl]-5-[methyl(methylsulfonyl)amino]benzene-1,3-dicarboxamide?

1-N-[(1R)-1-(4-fluorophenyl)ethyl]-3-N-[(1R,2S)-1-hydroxy-1-[(2R,5S)-5-methylpyrrolidin-2-yl]-3-phenylpropan-2-yl]-5-[methyl(methylsulfonyl)amino]benzene-1,3-dicarboxamide has a molecular weight of 610.75 g/mol, XLogP of 3.56, 11 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 1-N-[(1R)-1-(4-fluorophenyl)ethyl]-3-N-[(1R,2S)-1-hydroxy-1-[(2R,5S)-5-methylpyrrolidin-2-yl]-3-phenylpropan-2-yl]-5-[methyl(methylsulfonyl)amino]benzene-1,3-dicarboxamide is sourced from PubChem (CID 58699979), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).