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

C37H37F2N5O5S — CID 73425707

IUPAC1-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
SMILESC[C@@H](NC(=O)c1cc(C(=O)N[C@@H](Cc2ccccc2)[C@@H](O)Cn2cc(-c3cccc(F)c3)cn2)cc(N(C)S(C)(=O)=O)c1)c1ccc(F)cc1
InChIInChI=1S/C37H37F2N5O5S/c1-24(26-12-14-31(38)15-13-26)41-36(46)28-17-29(20-33(19-28)43(2)50(3,48)49)37(47)42-34(16-25-8-5-4-6-9-25)35(45)23-44-22-30(21-40-44)27-10-7-11-32(39)18-27/h4-15,17-22,24,34-35,45H,16,23H2,1-3H3,(H,41,46)(H,42,47)/t24-,34+,35+/m1/s1
InChIKeyVGYPNOXXDCAFLY-WOGOVJIYSA-N
MW701.80 g/mol
LogP5.12
Rot. Bonds13

About 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

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 (PubChem CID 73425707) has the molecular formula C37H37F2N5O5S and a molecular weight of 701.80 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name1-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
PubChem CID73425707
Molecular FormulaC37H37F2N5O5S
Molecular Weight701.80 g/mol
Exact Mass701.25
IUPAC Name1-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
SMILESC[C@@H](NC(=O)c1cc(C(=O)N[C@@H](Cc2ccccc2)[C@@H](O)Cn2cc(-c3cccc(F)c3)cn2)cc(N(C)S(C)(=O)=O)c1)c1ccc(F)cc1
InChIInChI=1S/C37H37F2N5O5S/c1-24(26-12-14-31(38)15-13-26)41-36(46)28-17-29(20-33(19-28)43(2)50(3,48)49)37(47)42-34(16-25-8-5-4-6-9-25)35(45)23-44-22-30(21-40-44)27-10-7-11-32(39)18-27/h4-15,17-22,24,34-35,45H,16,23H2,1-3H3,(H,41,46)(H,42,47)/t24-,34+,35+/m1/s1
InChIKeyVGYPNOXXDCAFLY-WOGOVJIYSA-N
XLogP5.12
TPSA133.63 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds13
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500701.80
LogP ≤ 55.12
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Analyze 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 with MolForge

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Related Compounds

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
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
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)-4-[4-(3-fluorophenyl)pyrazol-1-yl]-3-hydroxy-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)-4-[4-(3-fluorophenyl)pyrazol-1-yl]-3-hydroxy-1-phenylbutan-2-yl]-5-[methyl(methylsulfonyl)amino]benzene-1,3-dicarboxamide (CID 73425707) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is C[C@@H](NC(=O)c1cc(C(=O)N[C@@H](Cc2ccccc2)[C@@H](O)Cn2cc(-c3cccc(F)c3)cn2)cc(N(C)S(C)(=O)=O)c1)c1ccc(F)cc1.
What is the InChIKey of 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?
The InChIKey is VGYPNOXXDCAFLY-WOGOVJIYSA-N. The full InChI is InChI=1S/C37H37F2N5O5S/c1-24(26-12-14-31(38)15-13-26)41-36(46)28-17-29(20-33(19-28)43(2)50(3,48)49)37(47)42-34(16-25-8-5-4-6-9-25)35(45)23-44-22-30(21-40-44)27-10-7-11-32(39)18-27/h4-15,17-22,24,34-35,45H,16,23H2,1-3H3,(H,41,46)(H,42,47)/t24-,34+,35+/m1/s1.
What are the key properties of 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?
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 has a molecular weight of 701.80 g/mol, XLogP of 5.12, 13 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 73425707), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).