(2R)-N-cyclohexyl-2-[[2-(N-(3,4-dimethoxyphenyl)sulfonyl-4-ethoxyanilino)acetyl]-(2-phenylethyl)amino]propanamide

C35H45N3O7S — CID 125061860

IUPAC(2R)-N-cyclohexyl-2-[[2-(N-(3,4-dimethoxyphenyl)sulfonyl-4-ethoxyanilino)acetyl]-(2-phenylethyl)amino]propanamide
SMILESCCOc1ccc(N(CC(=O)N(CCc2ccccc2)[C@H](C)C(=O)NC2CCCCC2)S(=O)(=O)c2ccc(OC)c(OC)c2)cc1
InChIInChI=1S/C35H45N3O7S/c1-5-45-30-18-16-29(17-19-30)38(46(41,42)31-20-21-32(43-3)33(24-31)44-4)25-34(39)37(23-22-27-12-8-6-9-13-27)26(2)35(40)36-28-14-10-7-11-15-28/h6,8-9,12-13,16-21,24,26,28H,5,7,10-11,14-15,22-23,25H2,1-4H3,(H,36,40)/t26-/m1/s1
InChIKeyXFRGWGFBFMNVDI-AREMUKBSSA-N
MW651.83 g/mol
LogP5.21
Rot. Bonds15

About (2R)-N-cyclohexyl-2-[[2-(N-(3,4-dimethoxyphenyl)sulfonyl-4-ethoxyanilino)acetyl]-(2-phenylethyl)amino]propanamide

(2R)-N-cyclohexyl-2-[[2-(N-(3,4-dimethoxyphenyl)sulfonyl-4-ethoxyanilino)acetyl]-(2-phenylethyl)amino]propanamide (PubChem CID 125061860) has the molecular formula C35H45N3O7S and a molecular weight of 651.83 g/mol. Its IUPAC name is (2R)-N-cyclohexyl-2-[[2-(N-(3,4-dimethoxyphenyl)sulfonyl-4-ethoxyanilino)acetyl]-(2-phenylethyl)amino]propanamide.

Molecular Properties

Compound Name(2R)-N-cyclohexyl-2-[[2-(N-(3,4-dimethoxyphenyl)sulfonyl-4-ethoxyanilino)acetyl]-(2-phenylethyl)amino]propanamide
PubChem CID125061860
Molecular FormulaC35H45N3O7S
Molecular Weight651.83 g/mol
Exact Mass651.30
IUPAC Name(2R)-N-cyclohexyl-2-[[2-(N-(3,4-dimethoxyphenyl)sulfonyl-4-ethoxyanilino)acetyl]-(2-phenylethyl)amino]propanamide
SMILESCCOc1ccc(N(CC(=O)N(CCc2ccccc2)[C@H](C)C(=O)NC2CCCCC2)S(=O)(=O)c2ccc(OC)c(OC)c2)cc1
InChIInChI=1S/C35H45N3O7S/c1-5-45-30-18-16-29(17-19-30)38(46(41,42)31-20-21-32(43-3)33(24-31)44-4)25-34(39)37(23-22-27-12-8-6-9-13-27)26(2)35(40)36-28-14-10-7-11-15-28/h6,8-9,12-13,16-21,24,26,28H,5,7,10-11,14-15,22-23,25H2,1-4H3,(H,36,40)/t26-/m1/s1
InChIKeyXFRGWGFBFMNVDI-AREMUKBSSA-N
XLogP5.21
TPSA114.48 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds15
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500651.83
LogP ≤ 55.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

(2S)-N-cyclohexyl-2-[[2-(N-(3,4-dimethoxyphenyl)sulfonylanilino)acetyl]-(2-phenylethyl)amino]propanamide
CID 100519441
(2R)-N-cyclohexyl-2-[[2-(N-(3,4-dimethoxyphenyl)sulfonyl-4-fluoroanilino)acetyl]-(2-phenylethyl)amino]propanamide
CID 125060964
(2S)-2-[[2-(N-(3,4-dimethoxyphenyl)sulfonyl-4-ethoxyanilino)acetyl]-(2-phenylethyl)amino]-N-propan-2-ylpropanamide
CID 100723526
N-butyl-2-[[2-(N-(3,4-dimethoxyphenyl)sulfonyl-4-ethoxyanilino)acetyl]-(2-phenylethyl)amino]propanamide
CID 132754913
(2S)-N-[(2S)-butan-2-yl]-2-[[2-(N-(3,4-dimethoxyphenyl)sulfonyl-4-ethoxyanilino)acetyl]-(2-phenylethyl)amino]propanamide
CID 100632248
N-cyclohexyl-2-[[2-(4-ethoxy-N-(4-fluorophenyl)sulfonylanilino)acetyl]-(2-phenylethyl)amino]propanamide
CID 132637226
2-[(3-chlorophenyl)methyl-[2-(N-(3,4-dimethoxyphenyl)sulfonyl-4-ethoxyanilino)acetyl]amino]-N-cyclohexylpropanamide
CID 133261744
(2R)-2-[[2-(4-chloro-N-(3,4-dimethoxyphenyl)sulfonylanilino)acetyl]-(2-phenylethyl)amino]-N-cyclohexylbutanamide
CID 100605819
N-cyclohexyl-2-[[2-(4-ethoxy-N-(4-methylsulfanylphenyl)sulfonylanilino)acetyl]-(2-phenylethyl)amino]propanamide
CID 132641921
(2R)-N-cyclohexyl-2-[[2-(4-ethoxy-N-(4-methylsulfanylphenyl)sulfonylanilino)acetyl]-(2-phenylethyl)amino]propanamide
CID 125051603
(2S)-2-[(3-bromophenyl)methyl-[2-(N-(3,4-dimethoxyphenyl)sulfonyl-4-ethoxyanilino)acetyl]amino]-N-cyclohexylpropanamide
CID 100562458
2-[[2-(N-(3-bromo-4-methoxyphenyl)sulfonyl-4-methylanilino)acetyl]-(2-phenylethyl)amino]-N-cyclohexylpropanamide
CID 132645414

Frequently Asked Questions

What is the IUPAC name of (2R)-N-cyclohexyl-2-[[2-(N-(3,4-dimethoxyphenyl)sulfonyl-4-ethoxyanilino)acetyl]-(2-phenylethyl)amino]propanamide?
The IUPAC name of (2R)-N-cyclohexyl-2-[[2-(N-(3,4-dimethoxyphenyl)sulfonyl-4-ethoxyanilino)acetyl]-(2-phenylethyl)amino]propanamide (CID 125061860) is (2R)-N-cyclohexyl-2-[[2-(N-(3,4-dimethoxyphenyl)sulfonyl-4-ethoxyanilino)acetyl]-(2-phenylethyl)amino]propanamide.
What is the SMILES notation for (2R)-N-cyclohexyl-2-[[2-(N-(3,4-dimethoxyphenyl)sulfonyl-4-ethoxyanilino)acetyl]-(2-phenylethyl)amino]propanamide?
The canonical SMILES for (2R)-N-cyclohexyl-2-[[2-(N-(3,4-dimethoxyphenyl)sulfonyl-4-ethoxyanilino)acetyl]-(2-phenylethyl)amino]propanamide is CCOc1ccc(N(CC(=O)N(CCc2ccccc2)[C@H](C)C(=O)NC2CCCCC2)S(=O)(=O)c2ccc(OC)c(OC)c2)cc1.
What is the InChIKey of (2R)-N-cyclohexyl-2-[[2-(N-(3,4-dimethoxyphenyl)sulfonyl-4-ethoxyanilino)acetyl]-(2-phenylethyl)amino]propanamide?
The InChIKey is XFRGWGFBFMNVDI-AREMUKBSSA-N. The full InChI is InChI=1S/C35H45N3O7S/c1-5-45-30-18-16-29(17-19-30)38(46(41,42)31-20-21-32(43-3)33(24-31)44-4)25-34(39)37(23-22-27-12-8-6-9-13-27)26(2)35(40)36-28-14-10-7-11-15-28/h6,8-9,12-13,16-21,24,26,28H,5,7,10-11,14-15,22-23,25H2,1-4H3,(H,36,40)/t26-/m1/s1.
What are the key properties of (2R)-N-cyclohexyl-2-[[2-(N-(3,4-dimethoxyphenyl)sulfonyl-4-ethoxyanilino)acetyl]-(2-phenylethyl)amino]propanamide?
(2R)-N-cyclohexyl-2-[[2-(N-(3,4-dimethoxyphenyl)sulfonyl-4-ethoxyanilino)acetyl]-(2-phenylethyl)amino]propanamide has a molecular weight of 651.83 g/mol, XLogP of 5.21, 15 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-N-cyclohexyl-2-[[2-(N-(3,4-dimethoxyphenyl)sulfonyl-4-ethoxyanilino)acetyl]-(2-phenylethyl)amino]propanamide is sourced from PubChem (CID 125061860), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).