(2S)-N-(1-benzylsulfonyl-3-oxoazepan-4-yl)-4-fluoro-4-methyl-2-[[(1S)-2,2,2-trifluoro-1-[4-(4-methylsulfonylphenyl)phenyl]ethyl]amino]pentanamide

C34H39F4N3O6S2 — CID 11181707

IUPAC(2S)-N-(1-benzylsulfonyl-3-oxoazepan-4-yl)-4-fluoro-4-methyl-2-[[(1S)-2,2,2-trifluoro-1-[4-(4-methylsulfonylphenyl)phenyl]ethyl]amino]pentanamide
SMILESCC(C)(F)C[C@H](N[C@@H](c1ccc(-c2ccc(S(C)(=O)=O)cc2)cc1)C(F)(F)F)C(=O)NC1CCCN(S(=O)(=O)Cc2ccccc2)CC1=O
InChIInChI=1S/C34H39F4N3O6S2/c1-33(2,35)20-29(32(43)40-28-10-7-19-41(21-30(28)42)49(46,47)22-23-8-5-4-6-9-23)39-31(34(36,37)38)26-13-11-24(12-14-26)25-15-17-27(18-16-25)48(3,44)45/h4-6,8-9,11-18,28-29,31,39H,7,10,19-22H2,1-3H3,(H,40,43)/t28?,29-,31-/m0/s1
InChIKeyGRMGDEAWNIBSQJ-DSMFHGBCSA-N
MW725.83 g/mol
LogP5.14
Rot. Bonds12

About (2S)-N-(1-benzylsulfonyl-3-oxoazepan-4-yl)-4-fluoro-4-methyl-2-[[(1S)-2,2,2-trifluoro-1-[4-(4-methylsulfonylphenyl)phenyl]ethyl]amino]pentanamide

(2S)-N-(1-benzylsulfonyl-3-oxoazepan-4-yl)-4-fluoro-4-methyl-2-[[(1S)-2,2,2-trifluoro-1-[4-(4-methylsulfonylphenyl)phenyl]ethyl]amino]pentanamide (PubChem CID 11181707) has the molecular formula C34H39F4N3O6S2 and a molecular weight of 725.83 g/mol. Its IUPAC name is (2S)-N-(1-benzylsulfonyl-3-oxoazepan-4-yl)-4-fluoro-4-methyl-2-[[(1S)-2,2,2-trifluoro-1-[4-(4-methylsulfonylphenyl)phenyl]ethyl]amino]pentanamide.

Molecular Properties

Compound Name(2S)-N-(1-benzylsulfonyl-3-oxoazepan-4-yl)-4-fluoro-4-methyl-2-[[(1S)-2,2,2-trifluoro-1-[4-(4-methylsulfonylphenyl)phenyl]ethyl]amino]pentanamide
PubChem CID11181707
Molecular FormulaC34H39F4N3O6S2
Molecular Weight725.83 g/mol
Exact Mass725.22
IUPAC Name(2S)-N-(1-benzylsulfonyl-3-oxoazepan-4-yl)-4-fluoro-4-methyl-2-[[(1S)-2,2,2-trifluoro-1-[4-(4-methylsulfonylphenyl)phenyl]ethyl]amino]pentanamide
SMILESCC(C)(F)C[C@H](N[C@@H](c1ccc(-c2ccc(S(C)(=O)=O)cc2)cc1)C(F)(F)F)C(=O)NC1CCCN(S(=O)(=O)Cc2ccccc2)CC1=O
InChIInChI=1S/C34H39F4N3O6S2/c1-33(2,35)20-29(32(43)40-28-10-7-19-41(21-30(28)42)49(46,47)22-23-8-5-4-6-9-23)39-31(34(36,37)38)26-13-11-24(12-14-26)25-15-17-27(18-16-25)48(3,44)45/h4-6,8-9,11-18,28-29,31,39H,7,10,19-22H2,1-3H3,(H,40,43)/t28?,29-,31-/m0/s1
InChIKeyGRMGDEAWNIBSQJ-DSMFHGBCSA-N
XLogP5.14
TPSA129.72 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds12
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500725.83
LogP ≤ 55.14
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze (2S)-N-(1-benzylsulfonyl-3-oxoazepan-4-yl)-4-fluoro-4-methyl-2-[[(1S)-2,2,2-trifluoro-1-[4-(4-methylsulfonylphenyl)phenyl]ethyl]amino]pentanamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2S)-N-(1-benzylsulfonyl-3-oxoazepan-4-yl)-4-fluoro-4-methyl-2-[[(1S)-2,2,2-trifluoro-1-[4-(4-methylsulfonylphenyl)phenyl]ethyl]amino]pentanamide?
The IUPAC name of (2S)-N-(1-benzylsulfonyl-3-oxoazepan-4-yl)-4-fluoro-4-methyl-2-[[(1S)-2,2,2-trifluoro-1-[4-(4-methylsulfonylphenyl)phenyl]ethyl]amino]pentanamide (CID 11181707) is (2S)-N-(1-benzylsulfonyl-3-oxoazepan-4-yl)-4-fluoro-4-methyl-2-[[(1S)-2,2,2-trifluoro-1-[4-(4-methylsulfonylphenyl)phenyl]ethyl]amino]pentanamide.
What is the SMILES notation for (2S)-N-(1-benzylsulfonyl-3-oxoazepan-4-yl)-4-fluoro-4-methyl-2-[[(1S)-2,2,2-trifluoro-1-[4-(4-methylsulfonylphenyl)phenyl]ethyl]amino]pentanamide?
The canonical SMILES for (2S)-N-(1-benzylsulfonyl-3-oxoazepan-4-yl)-4-fluoro-4-methyl-2-[[(1S)-2,2,2-trifluoro-1-[4-(4-methylsulfonylphenyl)phenyl]ethyl]amino]pentanamide is CC(C)(F)C[C@H](N[C@@H](c1ccc(-c2ccc(S(C)(=O)=O)cc2)cc1)C(F)(F)F)C(=O)NC1CCCN(S(=O)(=O)Cc2ccccc2)CC1=O.
What is the InChIKey of (2S)-N-(1-benzylsulfonyl-3-oxoazepan-4-yl)-4-fluoro-4-methyl-2-[[(1S)-2,2,2-trifluoro-1-[4-(4-methylsulfonylphenyl)phenyl]ethyl]amino]pentanamide?
The InChIKey is GRMGDEAWNIBSQJ-DSMFHGBCSA-N. The full InChI is InChI=1S/C34H39F4N3O6S2/c1-33(2,35)20-29(32(43)40-28-10-7-19-41(21-30(28)42)49(46,47)22-23-8-5-4-6-9-23)39-31(34(36,37)38)26-13-11-24(12-14-26)25-15-17-27(18-16-25)48(3,44)45/h4-6,8-9,11-18,28-29,31,39H,7,10,19-22H2,1-3H3,(H,40,43)/t28?,29-,31-/m0/s1.
What are the key properties of (2S)-N-(1-benzylsulfonyl-3-oxoazepan-4-yl)-4-fluoro-4-methyl-2-[[(1S)-2,2,2-trifluoro-1-[4-(4-methylsulfonylphenyl)phenyl]ethyl]amino]pentanamide?
(2S)-N-(1-benzylsulfonyl-3-oxoazepan-4-yl)-4-fluoro-4-methyl-2-[[(1S)-2,2,2-trifluoro-1-[4-(4-methylsulfonylphenyl)phenyl]ethyl]amino]pentanamide has a molecular weight of 725.83 g/mol, XLogP of 5.14, 12 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-(1-benzylsulfonyl-3-oxoazepan-4-yl)-4-fluoro-4-methyl-2-[[(1S)-2,2,2-trifluoro-1-[4-(4-methylsulfonylphenyl)phenyl]ethyl]amino]pentanamide is sourced from PubChem (CID 11181707), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).