[(2S)-2-phenyl-2-[[4-[[4-(trifluoromethyl)phenyl]sulfonylamino]cyclohexanecarbonyl]amino]ethyl] (2S)-3-methyl-2-(phenylmethoxycarbonylamino)butanoate

C35H40F3N3O7S — CID 67224958

IUPAC[(2S)-2-phenyl-2-[[4-[[4-(trifluoromethyl)phenyl]sulfonylamino]cyclohexanecarbonyl]amino]ethyl] (2S)-3-methyl-2-(phenylmethoxycarbonylamino)butanoate
SMILESCC(C)[C@H](NC(=O)OCc1ccccc1)C(=O)OC[C@@H](NC(=O)C1CCC(NS(=O)(=O)c2ccc(C(F)(F)F)cc2)CC1)c1ccccc1
InChIInChI=1S/C35H40F3N3O7S/c1-23(2)31(40-34(44)48-21-24-9-5-3-6-10-24)33(43)47-22-30(25-11-7-4-8-12-25)39-32(42)26-13-17-28(18-14-26)41-49(45,46)29-19-15-27(16-20-29)35(36,37)38/h3-12,15-16,19-20,23,26,28,30-31,41H,13-14,17-18,21-22H2,1-2H3,(H,39,42)(H,40,44)/t26?,28?,30-,31+/m1/s1
InChIKeyGVHAMFOFAMNIOV-GFMLZVBASA-N
MW703.78 g/mol
LogP5.89
Rot. Bonds13

About [(2S)-2-phenyl-2-[[4-[[4-(trifluoromethyl)phenyl]sulfonylamino]cyclohexanecarbonyl]amino]ethyl] (2S)-3-methyl-2-(phenylmethoxycarbonylamino)butanoate

[(2S)-2-phenyl-2-[[4-[[4-(trifluoromethyl)phenyl]sulfonylamino]cyclohexanecarbonyl]amino]ethyl] (2S)-3-methyl-2-(phenylmethoxycarbonylamino)butanoate (PubChem CID 67224958) has the molecular formula C35H40F3N3O7S and a molecular weight of 703.78 g/mol. Its IUPAC name is [(2S)-2-phenyl-2-[[4-[[4-(trifluoromethyl)phenyl]sulfonylamino]cyclohexanecarbonyl]amino]ethyl] (2S)-3-methyl-2-(phenylmethoxycarbonylamino)butanoate.

Molecular Properties

Compound Name[(2S)-2-phenyl-2-[[4-[[4-(trifluoromethyl)phenyl]sulfonylamino]cyclohexanecarbonyl]amino]ethyl] (2S)-3-methyl-2-(phenylmethoxycarbonylamino)butanoate
PubChem CID67224958
Molecular FormulaC35H40F3N3O7S
Molecular Weight703.78 g/mol
Exact Mass703.25
IUPAC Name[(2S)-2-phenyl-2-[[4-[[4-(trifluoromethyl)phenyl]sulfonylamino]cyclohexanecarbonyl]amino]ethyl] (2S)-3-methyl-2-(phenylmethoxycarbonylamino)butanoate
SMILESCC(C)[C@H](NC(=O)OCc1ccccc1)C(=O)OC[C@@H](NC(=O)C1CCC(NS(=O)(=O)c2ccc(C(F)(F)F)cc2)CC1)c1ccccc1
InChIInChI=1S/C35H40F3N3O7S/c1-23(2)31(40-34(44)48-21-24-9-5-3-6-10-24)33(43)47-22-30(25-11-7-4-8-12-25)39-32(42)26-13-17-28(18-14-26)41-49(45,46)29-19-15-27(16-20-29)35(36,37)38/h3-12,15-16,19-20,23,26,28,30-31,41H,13-14,17-18,21-22H2,1-2H3,(H,39,42)(H,40,44)/t26?,28?,30-,31+/m1/s1
InChIKeyGVHAMFOFAMNIOV-GFMLZVBASA-N
XLogP5.89
TPSA139.90 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds13
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500703.78
LogP ≤ 55.89
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Analyze [(2S)-2-phenyl-2-[[4-[[4-(trifluoromethyl)phenyl]sulfonylamino]cyclohexanecarbonyl]amino]ethyl] (2S)-3-methyl-2-(phenylmethoxycarbonylamino)butanoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of [(2S)-2-phenyl-2-[[4-[[4-(trifluoromethyl)phenyl]sulfonylamino]cyclohexanecarbonyl]amino]ethyl] (2S)-3-methyl-2-(phenylmethoxycarbonylamino)butanoate?
The IUPAC name of [(2S)-2-phenyl-2-[[4-[[4-(trifluoromethyl)phenyl]sulfonylamino]cyclohexanecarbonyl]amino]ethyl] (2S)-3-methyl-2-(phenylmethoxycarbonylamino)butanoate (CID 67224958) is [(2S)-2-phenyl-2-[[4-[[4-(trifluoromethyl)phenyl]sulfonylamino]cyclohexanecarbonyl]amino]ethyl] (2S)-3-methyl-2-(phenylmethoxycarbonylamino)butanoate.
What is the SMILES notation for [(2S)-2-phenyl-2-[[4-[[4-(trifluoromethyl)phenyl]sulfonylamino]cyclohexanecarbonyl]amino]ethyl] (2S)-3-methyl-2-(phenylmethoxycarbonylamino)butanoate?
The canonical SMILES for [(2S)-2-phenyl-2-[[4-[[4-(trifluoromethyl)phenyl]sulfonylamino]cyclohexanecarbonyl]amino]ethyl] (2S)-3-methyl-2-(phenylmethoxycarbonylamino)butanoate is CC(C)[C@H](NC(=O)OCc1ccccc1)C(=O)OC[C@@H](NC(=O)C1CCC(NS(=O)(=O)c2ccc(C(F)(F)F)cc2)CC1)c1ccccc1.
What is the InChIKey of [(2S)-2-phenyl-2-[[4-[[4-(trifluoromethyl)phenyl]sulfonylamino]cyclohexanecarbonyl]amino]ethyl] (2S)-3-methyl-2-(phenylmethoxycarbonylamino)butanoate?
The InChIKey is GVHAMFOFAMNIOV-GFMLZVBASA-N. The full InChI is InChI=1S/C35H40F3N3O7S/c1-23(2)31(40-34(44)48-21-24-9-5-3-6-10-24)33(43)47-22-30(25-11-7-4-8-12-25)39-32(42)26-13-17-28(18-14-26)41-49(45,46)29-19-15-27(16-20-29)35(36,37)38/h3-12,15-16,19-20,23,26,28,30-31,41H,13-14,17-18,21-22H2,1-2H3,(H,39,42)(H,40,44)/t26?,28?,30-,31+/m1/s1.
What are the key properties of [(2S)-2-phenyl-2-[[4-[[4-(trifluoromethyl)phenyl]sulfonylamino]cyclohexanecarbonyl]amino]ethyl] (2S)-3-methyl-2-(phenylmethoxycarbonylamino)butanoate?
[(2S)-2-phenyl-2-[[4-[[4-(trifluoromethyl)phenyl]sulfonylamino]cyclohexanecarbonyl]amino]ethyl] (2S)-3-methyl-2-(phenylmethoxycarbonylamino)butanoate has a molecular weight of 703.78 g/mol, XLogP of 5.89, 13 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-2-phenyl-2-[[4-[[4-(trifluoromethyl)phenyl]sulfonylamino]cyclohexanecarbonyl]amino]ethyl] (2S)-3-methyl-2-(phenylmethoxycarbonylamino)butanoate is sourced from PubChem (CID 67224958), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).