(2R)-N-cyclohexyl-2-[[2-(N-(3,4-dimethoxyphenyl)sulfonyl-2,5-dimethoxyanilino)acetyl]-[(2-methylphenyl)methyl]amino]propanamide

C35H45N3O8S — CID 125056754

IUPAC(2R)-N-cyclohexyl-2-[[2-(N-(3,4-dimethoxyphenyl)sulfonyl-2,5-dimethoxyanilino)acetyl]-[(2-methylphenyl)methyl]amino]propanamide
SMILESCOc1ccc(OC)c(N(CC(=O)N(Cc2ccccc2C)[C@H](C)C(=O)NC2CCCCC2)S(=O)(=O)c2ccc(OC)c(OC)c2)c1
InChIInChI=1S/C35H45N3O8S/c1-24-12-10-11-13-26(24)22-37(25(2)35(40)36-27-14-8-7-9-15-27)34(39)23-38(30-20-28(43-3)16-18-31(30)44-4)47(41,42)29-17-19-32(45-5)33(21-29)46-6/h10-13,16-21,25,27H,7-9,14-15,22-23H2,1-6H3,(H,36,40)/t25-/m1/s1
InChIKeyLAORWFCEWQERQJ-RUZDIDTESA-N
MW667.83 g/mol
LogP5.09
Rot. Bonds14

About (2R)-N-cyclohexyl-2-[[2-(N-(3,4-dimethoxyphenyl)sulfonyl-2,5-dimethoxyanilino)acetyl]-[(2-methylphenyl)methyl]amino]propanamide

(2R)-N-cyclohexyl-2-[[2-(N-(3,4-dimethoxyphenyl)sulfonyl-2,5-dimethoxyanilino)acetyl]-[(2-methylphenyl)methyl]amino]propanamide (PubChem CID 125056754) has the molecular formula C35H45N3O8S and a molecular weight of 667.83 g/mol. Its IUPAC name is (2R)-N-cyclohexyl-2-[[2-(N-(3,4-dimethoxyphenyl)sulfonyl-2,5-dimethoxyanilino)acetyl]-[(2-methylphenyl)methyl]amino]propanamide.

Molecular Properties

Compound Name(2R)-N-cyclohexyl-2-[[2-(N-(3,4-dimethoxyphenyl)sulfonyl-2,5-dimethoxyanilino)acetyl]-[(2-methylphenyl)methyl]amino]propanamide
PubChem CID125056754
Molecular FormulaC35H45N3O8S
Molecular Weight667.83 g/mol
Exact Mass667.29
IUPAC Name(2R)-N-cyclohexyl-2-[[2-(N-(3,4-dimethoxyphenyl)sulfonyl-2,5-dimethoxyanilino)acetyl]-[(2-methylphenyl)methyl]amino]propanamide
SMILESCOc1ccc(OC)c(N(CC(=O)N(Cc2ccccc2C)[C@H](C)C(=O)NC2CCCCC2)S(=O)(=O)c2ccc(OC)c(OC)c2)c1
InChIInChI=1S/C35H45N3O8S/c1-24-12-10-11-13-26(24)22-37(25(2)35(40)36-27-14-8-7-9-15-27)34(39)23-38(30-20-28(43-3)16-18-31(30)44-4)47(41,42)29-17-19-32(45-5)33(21-29)46-6/h10-13,16-21,25,27H,7-9,14-15,22-23H2,1-6H3,(H,36,40)/t25-/m1/s1
InChIKeyLAORWFCEWQERQJ-RUZDIDTESA-N
XLogP5.09
TPSA123.71 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds14
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500667.83
LogP ≤ 55.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Related Compounds

(2R)-2-[(2-chlorophenyl)methyl-[2-(N-(3,4-dimethoxyphenyl)sulfonyl-2,5-dimethoxyanilino)acetyl]amino]-N-cyclohexylpropanamide
CID 125062072
(2S)-N-cyclohexyl-2-[[2-(N-(3,4-dimethoxyphenyl)sulfonyl-2,5-dimethoxyanilino)acetyl]-[(2-fluorophenyl)methyl]amino]propanamide
CID 100556982
(2R)-2-[[2-(5-chloro-N-(3,4-dimethoxyphenyl)sulfonyl-2-methoxyanilino)acetyl]-[(2-methylphenyl)methyl]amino]-N-cyclopentylpropanamide
CID 125053435
N-cyclopentyl-2-[[2-(N-(3,4-dimethoxyphenyl)sulfonyl-2,5-dimethoxyanilino)acetyl]-[(2-methylphenyl)methyl]amino]-3-phenylpropanamide
CID 133263864
(2R)-2-[benzyl-[2-(N-(3,4-dimethoxyphenyl)sulfonyl-2,5-dimethoxyanilino)acetyl]amino]-N-cyclopentylpropanamide
CID 125057388
N-cyclohexyl-2-[[2-(2-methoxy-5-methyl-N-(4-methylphenyl)sulfonylanilino)acetyl]-[(2-methylphenyl)methyl]amino]propanamide
CID 132636589
(2R)-N-cyclopentyl-2-[[2-(N-(3,4-dimethoxyphenyl)sulfonyl-2,5-dimethoxyanilino)acetyl]-[(3-methoxyphenyl)methyl]amino]propanamide
CID 125054780
2-[[2-(5-chloro-2-methoxy-N-(4-methylphenyl)sulfonylanilino)acetyl]-[(2-methylphenyl)methyl]amino]-N-cyclohexylpropanamide
CID 132640096
2-[[2-[N-(benzenesulfonyl)-5-chloro-2-methoxyanilino]acetyl]-[(2-methylphenyl)methyl]amino]-N-cyclohexylpropanamide
CID 132637726
2-[[2-(5-chloro-N-(3,4-dimethoxyphenyl)sulfonyl-2-methoxyanilino)acetyl]-[(2-chlorophenyl)methyl]amino]-N-cyclohexylpropanamide
CID 132646671
N-cyclohexyl-2-[[2-(2,5-dimethoxy-N-(4-methylphenyl)sulfonylanilino)acetyl]-[(4-methylphenyl)methyl]amino]propanamide
CID 132639438
(2R)-N-cyclohexyl-2-[[2-(2,5-dimethoxy-N-(4-methylphenyl)sulfonylanilino)acetyl]-[(4-methoxyphenyl)methyl]amino]propanamide
CID 125053840

Frequently Asked Questions

What is the IUPAC name of (2R)-N-cyclohexyl-2-[[2-(N-(3,4-dimethoxyphenyl)sulfonyl-2,5-dimethoxyanilino)acetyl]-[(2-methylphenyl)methyl]amino]propanamide?
The IUPAC name of (2R)-N-cyclohexyl-2-[[2-(N-(3,4-dimethoxyphenyl)sulfonyl-2,5-dimethoxyanilino)acetyl]-[(2-methylphenyl)methyl]amino]propanamide (CID 125056754) is (2R)-N-cyclohexyl-2-[[2-(N-(3,4-dimethoxyphenyl)sulfonyl-2,5-dimethoxyanilino)acetyl]-[(2-methylphenyl)methyl]amino]propanamide.
What is the SMILES notation for (2R)-N-cyclohexyl-2-[[2-(N-(3,4-dimethoxyphenyl)sulfonyl-2,5-dimethoxyanilino)acetyl]-[(2-methylphenyl)methyl]amino]propanamide?
The canonical SMILES for (2R)-N-cyclohexyl-2-[[2-(N-(3,4-dimethoxyphenyl)sulfonyl-2,5-dimethoxyanilino)acetyl]-[(2-methylphenyl)methyl]amino]propanamide is COc1ccc(OC)c(N(CC(=O)N(Cc2ccccc2C)[C@H](C)C(=O)NC2CCCCC2)S(=O)(=O)c2ccc(OC)c(OC)c2)c1.
What is the InChIKey of (2R)-N-cyclohexyl-2-[[2-(N-(3,4-dimethoxyphenyl)sulfonyl-2,5-dimethoxyanilino)acetyl]-[(2-methylphenyl)methyl]amino]propanamide?
The InChIKey is LAORWFCEWQERQJ-RUZDIDTESA-N. The full InChI is InChI=1S/C35H45N3O8S/c1-24-12-10-11-13-26(24)22-37(25(2)35(40)36-27-14-8-7-9-15-27)34(39)23-38(30-20-28(43-3)16-18-31(30)44-4)47(41,42)29-17-19-32(45-5)33(21-29)46-6/h10-13,16-21,25,27H,7-9,14-15,22-23H2,1-6H3,(H,36,40)/t25-/m1/s1.
What are the key properties of (2R)-N-cyclohexyl-2-[[2-(N-(3,4-dimethoxyphenyl)sulfonyl-2,5-dimethoxyanilino)acetyl]-[(2-methylphenyl)methyl]amino]propanamide?
(2R)-N-cyclohexyl-2-[[2-(N-(3,4-dimethoxyphenyl)sulfonyl-2,5-dimethoxyanilino)acetyl]-[(2-methylphenyl)methyl]amino]propanamide has a molecular weight of 667.83 g/mol, XLogP of 5.09, 14 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-N-cyclohexyl-2-[[2-(N-(3,4-dimethoxyphenyl)sulfonyl-2,5-dimethoxyanilino)acetyl]-[(2-methylphenyl)methyl]amino]propanamide is sourced from PubChem (CID 125056754), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).