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

C33H37FN6O6S — CID 72707873

IUPAC1-N-[(1R)-1-(4-fluorophenyl)ethyl]-3-N-[(2S,3S)-3-hydroxy-4-[4-(methylcarbamoyl)pyrazol-1-yl]-1-phenylbutan-2-yl]-5-[methyl(methylsulfonyl)amino]benzene-1,3-dicarboxamide
SMILESCNC(=O)c1cnn(C[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)c1
InChIInChI=1S/C33H37FN6O6S/c1-21(23-10-12-27(34)13-11-23)37-32(43)24-15-25(17-28(16-24)39(3)47(4,45)46)33(44)38-29(14-22-8-6-5-7-9-22)30(41)20-40-19-26(18-36-40)31(42)35-2/h5-13,15-19,21,29-30,41H,14,20H2,1-4H3,(H,35,42)(H,37,43)(H,38,44)/t21-,29+,30+/m1/s1
InChIKeyQMNLXTGXUNJCFF-RIGQTMPJSA-N
MW664.76 g/mol
LogP2.67
Rot. Bonds13

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

1-N-[(1R)-1-(4-fluorophenyl)ethyl]-3-N-[(2S,3S)-3-hydroxy-4-[4-(methylcarbamoyl)pyrazol-1-yl]-1-phenylbutan-2-yl]-5-[methyl(methylsulfonyl)amino]benzene-1,3-dicarboxamide (PubChem CID 72707873) has the molecular formula C33H37FN6O6S and a molecular weight of 664.76 g/mol. Its IUPAC name is 1-N-[(1R)-1-(4-fluorophenyl)ethyl]-3-N-[(2S,3S)-3-hydroxy-4-[4-(methylcarbamoyl)pyrazol-1-yl]-1-phenylbutan-2-yl]-5-[methyl(methylsulfonyl)amino]benzene-1,3-dicarboxamide.

Molecular Properties

Compound Name1-N-[(1R)-1-(4-fluorophenyl)ethyl]-3-N-[(2S,3S)-3-hydroxy-4-[4-(methylcarbamoyl)pyrazol-1-yl]-1-phenylbutan-2-yl]-5-[methyl(methylsulfonyl)amino]benzene-1,3-dicarboxamide
PubChem CID72707873
Molecular FormulaC33H37FN6O6S
Molecular Weight664.76 g/mol
Exact Mass664.25
IUPAC Name1-N-[(1R)-1-(4-fluorophenyl)ethyl]-3-N-[(2S,3S)-3-hydroxy-4-[4-(methylcarbamoyl)pyrazol-1-yl]-1-phenylbutan-2-yl]-5-[methyl(methylsulfonyl)amino]benzene-1,3-dicarboxamide
SMILESCNC(=O)c1cnn(C[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)c1
InChIInChI=1S/C33H37FN6O6S/c1-21(23-10-12-27(34)13-11-23)37-32(43)24-15-25(17-28(16-24)39(3)47(4,45)46)33(44)38-29(14-22-8-6-5-7-9-22)30(41)20-40-19-26(18-36-40)31(42)35-2/h5-13,15-19,21,29-30,41H,14,20H2,1-4H3,(H,35,42)(H,37,43)(H,38,44)/t21-,29+,30+/m1/s1
InChIKeyQMNLXTGXUNJCFF-RIGQTMPJSA-N
XLogP2.67
TPSA162.73 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds13
Heavy Atoms47
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500664.76
LogP ≤ 52.67
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

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Related Compounds

1-N-[(1R)-1-(4-fluorophenyl)ethyl]-3-N-[(2S,3S)-3-hydroxy-4-[4-[2-methoxyethyl(methyl)carbamoyl]pyrazol-1-yl]-1-phenylbutan-2-yl]-5-[methyl(methylsulfonyl)amino]benzene-1,3-dicarboxamide
CID 73426732
3-N-[(2S,3S)-4-[4-(azepane-1-carbonyl)pyrazol-1-yl]-3-hydroxy-1-phenylbutan-2-yl]-1-N-[(1R)-1-(4-fluorophenyl)ethyl]-5-[methyl(methylsulfonyl)amino]benzene-1,3-dicarboxamide
CID 72708000
1-N-[(1R)-1-(4-fluorophenyl)ethyl]-3-N-[(2S,3S)-4-[4-(3-fluorophenyl)pyrazol-1-yl]-3-hydroxy-1-phenylbutan-2-yl]-5-[methyl(methylsulfonyl)amino]benzene-1,3-dicarboxamide
CID 73425707
3-N-[(2S,3S)-4-[4-(2,6-dimethylmorpholine-4-carbonyl)pyrazol-1-yl]-3-hydroxy-1-phenylbutan-2-yl]-1-N-[(1R)-1-(4-fluorophenyl)ethyl]-5-[methyl(methylsulfonyl)amino]benzene-1,3-dicarboxamide
CID 73426043
1-N-[(1R)-1-(4-fluorophenyl)ethyl]-3-N-[(2S,3S)-3-hydroxy-4-[4-(1-hydroxycyclohexyl)triazol-1-yl]-1-phenylbutan-2-yl]-5-[methyl(methylsulfonyl)amino]benzene-1,3-dicarboxamide
CID 71488075
3-N-[(2S,3S)-3-hydroxy-4-[4-(2-methylpropyl)triazol-1-yl]-1-phenylbutan-2-yl]-5-[methyl(methylsulfonyl)amino]-1-N-[(1R)-1-phenylethyl]benzene-1,3-dicarboxamide
CID 71487914
3-N-[(2S,3S)-3-hydroxy-4-[4-(1-hydroxy-2-methylpropyl)triazol-1-yl]-1-phenylbutan-2-yl]-5-[methyl(methylsulfonyl)amino]-1-N-[(1R)-1-phenylethyl]benzene-1,3-dicarboxamide
CID 71488030
3-N-[(2S,3R)-3-hydroxy-1-phenyl-4-[[(1S)-1-phenylethyl]amino]butan-2-yl]-5-[methyl(methylsulfonyl)amino]-1-N-[(1S)-1-phenylethyl]benzene-1,3-dicarboxamide
CID 59569833
3-N-[(2S,3S)-3-hydroxy-4-(4-pentan-2-yltriazol-1-yl)-1-phenylbutan-2-yl]-5-[methyl(methylsulfonyl)amino]-1-N-[(1R)-1-phenylethyl]benzene-1,3-dicarboxamide
CID 71487915
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
(2-amino-3-phenylpropyl) 3-[[(1R)-1-(4-fluorophenyl)ethyl]carbamoyl]-5-[methyl(methylsulfonyl)amino]benzoate
CID 11466674
1-N-[1-(4-fluorophenyl)ethyl]-3-N-[1-hydroxy-1-(4-oxopiperidin-2-yl)-3-phenylpropan-2-yl]-5-[methyl(methylsulfonyl)amino]benzene-1,3-dicarboxamide
CID 10326603

Frequently Asked Questions

What is the IUPAC name of 1-N-[(1R)-1-(4-fluorophenyl)ethyl]-3-N-[(2S,3S)-3-hydroxy-4-[4-(methylcarbamoyl)pyrazol-1-yl]-1-phenylbutan-2-yl]-5-[methyl(methylsulfonyl)amino]benzene-1,3-dicarboxamide?
The IUPAC name of 1-N-[(1R)-1-(4-fluorophenyl)ethyl]-3-N-[(2S,3S)-3-hydroxy-4-[4-(methylcarbamoyl)pyrazol-1-yl]-1-phenylbutan-2-yl]-5-[methyl(methylsulfonyl)amino]benzene-1,3-dicarboxamide (CID 72707873) is 1-N-[(1R)-1-(4-fluorophenyl)ethyl]-3-N-[(2S,3S)-3-hydroxy-4-[4-(methylcarbamoyl)pyrazol-1-yl]-1-phenylbutan-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-[(2S,3S)-3-hydroxy-4-[4-(methylcarbamoyl)pyrazol-1-yl]-1-phenylbutan-2-yl]-5-[methyl(methylsulfonyl)amino]benzene-1,3-dicarboxamide?
The canonical SMILES for 1-N-[(1R)-1-(4-fluorophenyl)ethyl]-3-N-[(2S,3S)-3-hydroxy-4-[4-(methylcarbamoyl)pyrazol-1-yl]-1-phenylbutan-2-yl]-5-[methyl(methylsulfonyl)amino]benzene-1,3-dicarboxamide is CNC(=O)c1cnn(C[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)c1.
What is the InChIKey of 1-N-[(1R)-1-(4-fluorophenyl)ethyl]-3-N-[(2S,3S)-3-hydroxy-4-[4-(methylcarbamoyl)pyrazol-1-yl]-1-phenylbutan-2-yl]-5-[methyl(methylsulfonyl)amino]benzene-1,3-dicarboxamide?
The InChIKey is QMNLXTGXUNJCFF-RIGQTMPJSA-N. The full InChI is InChI=1S/C33H37FN6O6S/c1-21(23-10-12-27(34)13-11-23)37-32(43)24-15-25(17-28(16-24)39(3)47(4,45)46)33(44)38-29(14-22-8-6-5-7-9-22)30(41)20-40-19-26(18-36-40)31(42)35-2/h5-13,15-19,21,29-30,41H,14,20H2,1-4H3,(H,35,42)(H,37,43)(H,38,44)/t21-,29+,30+/m1/s1.
What are the key properties of 1-N-[(1R)-1-(4-fluorophenyl)ethyl]-3-N-[(2S,3S)-3-hydroxy-4-[4-(methylcarbamoyl)pyrazol-1-yl]-1-phenylbutan-2-yl]-5-[methyl(methylsulfonyl)amino]benzene-1,3-dicarboxamide?
1-N-[(1R)-1-(4-fluorophenyl)ethyl]-3-N-[(2S,3S)-3-hydroxy-4-[4-(methylcarbamoyl)pyrazol-1-yl]-1-phenylbutan-2-yl]-5-[methyl(methylsulfonyl)amino]benzene-1,3-dicarboxamide has a molecular weight of 664.76 g/mol, XLogP of 2.67, 13 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-N-[(1R)-1-(4-fluorophenyl)ethyl]-3-N-[(2S,3S)-3-hydroxy-4-[4-(methylcarbamoyl)pyrazol-1-yl]-1-phenylbutan-2-yl]-5-[methyl(methylsulfonyl)amino]benzene-1,3-dicarboxamide is sourced from PubChem (CID 72707873), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).