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

C38H45FN6O6S — CID 72708000

IUPAC3-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
SMILESC[C@@H](NC(=O)c1cc(C(=O)N[C@@H](Cc2ccccc2)[C@@H](O)Cn2cc(C(=O)N3CCCCCC3)cn2)cc(N(C)S(C)(=O)=O)c1)c1ccc(F)cc1
InChIInChI=1S/C38H45FN6O6S/c1-26(28-13-15-32(39)16-14-28)41-36(47)29-20-30(22-33(21-29)43(2)52(3,50)51)37(48)42-34(19-27-11-7-6-8-12-27)35(46)25-45-24-31(23-40-45)38(49)44-17-9-4-5-10-18-44/h6-8,11-16,20-24,26,34-35,46H,4-5,9-10,17-19,25H2,1-3H3,(H,41,47)(H,42,48)/t26-,34+,35+/m1/s1
InChIKeyCGUCPVBLBSRQLF-DBGXEVAWSA-N
MW732.88 g/mol
LogP4.33
Rot. Bonds13

About 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

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 (PubChem CID 72708000) has the molecular formula C38H45FN6O6S and a molecular weight of 732.88 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name3-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
PubChem CID72708000
Molecular FormulaC38H45FN6O6S
Molecular Weight732.88 g/mol
Exact Mass732.31
IUPAC Name3-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
SMILESC[C@@H](NC(=O)c1cc(C(=O)N[C@@H](Cc2ccccc2)[C@@H](O)Cn2cc(C(=O)N3CCCCCC3)cn2)cc(N(C)S(C)(=O)=O)c1)c1ccc(F)cc1
InChIInChI=1S/C38H45FN6O6S/c1-26(28-13-15-32(39)16-14-28)41-36(47)29-20-30(22-33(21-29)43(2)52(3,50)51)37(48)42-34(19-27-11-7-6-8-12-27)35(46)25-45-24-31(23-40-45)38(49)44-17-9-4-5-10-18-44/h6-8,11-16,20-24,26,34-35,46H,4-5,9-10,17-19,25H2,1-3H3,(H,41,47)(H,42,48)/t26-,34+,35+/m1/s1
InChIKeyCGUCPVBLBSRQLF-DBGXEVAWSA-N
XLogP4.33
TPSA153.94 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds13
Heavy Atoms52
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500732.88
LogP ≤ 54.33
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Analyze 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 with MolForge

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Related Compounds

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-(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
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
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
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
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-[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
(2-amino-3-phenylpropyl) 3-[[(1R)-1-(4-fluorophenyl)ethyl]carbamoyl]-5-[methyl(methylsulfonyl)amino]benzoate
CID 11466674

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is C[C@@H](NC(=O)c1cc(C(=O)N[C@@H](Cc2ccccc2)[C@@H](O)Cn2cc(C(=O)N3CCCCCC3)cn2)cc(N(C)S(C)(=O)=O)c1)c1ccc(F)cc1.
What is the InChIKey of 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?
The InChIKey is CGUCPVBLBSRQLF-DBGXEVAWSA-N. The full InChI is InChI=1S/C38H45FN6O6S/c1-26(28-13-15-32(39)16-14-28)41-36(47)29-20-30(22-33(21-29)43(2)52(3,50)51)37(48)42-34(19-27-11-7-6-8-12-27)35(46)25-45-24-31(23-40-45)38(49)44-17-9-4-5-10-18-44/h6-8,11-16,20-24,26,34-35,46H,4-5,9-10,17-19,25H2,1-3H3,(H,41,47)(H,42,48)/t26-,34+,35+/m1/s1.
What are the key properties of 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?
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 has a molecular weight of 732.88 g/mol, XLogP of 4.33, 13 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 72708000), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).