N-cyclohexyl-2-[[2-(N-(3,4-dimethoxyphenyl)sulfonyl-4-methylanilino)acetyl]-[(3-methoxyphenyl)methyl]amino]-3-phenylpropanamide

C40H47N3O7S — CID 133212753

IUPACN-cyclohexyl-2-[[2-(N-(3,4-dimethoxyphenyl)sulfonyl-4-methylanilino)acetyl]-[(3-methoxyphenyl)methyl]amino]-3-phenylpropanamide
SMILESCOc1cccc(CN(C(=O)CN(c2ccc(C)cc2)S(=O)(=O)c2ccc(OC)c(OC)c2)C(Cc2ccccc2)C(=O)NC2CCCCC2)c1
InChIInChI=1S/C40H47N3O7S/c1-29-18-20-33(21-19-29)43(51(46,47)35-22-23-37(49-3)38(26-35)50-4)28-39(44)42(27-31-14-11-17-34(24-31)48-2)36(25-30-12-7-5-8-13-30)40(45)41-32-15-9-6-10-16-32/h5,7-8,11-14,17-24,26,32,36H,6,9-10,15-16,25,27-28H2,1-4H3,(H,41,45)
InChIKeyAKHXGGPPDSEBQM-UHFFFAOYSA-N
MW713.90 g/mol
LogP6.31
Rot. Bonds15

About N-cyclohexyl-2-[[2-(N-(3,4-dimethoxyphenyl)sulfonyl-4-methylanilino)acetyl]-[(3-methoxyphenyl)methyl]amino]-3-phenylpropanamide

N-cyclohexyl-2-[[2-(N-(3,4-dimethoxyphenyl)sulfonyl-4-methylanilino)acetyl]-[(3-methoxyphenyl)methyl]amino]-3-phenylpropanamide (PubChem CID 133212753) has the molecular formula C40H47N3O7S and a molecular weight of 713.90 g/mol. Its IUPAC name is N-cyclohexyl-2-[[2-(N-(3,4-dimethoxyphenyl)sulfonyl-4-methylanilino)acetyl]-[(3-methoxyphenyl)methyl]amino]-3-phenylpropanamide.

Molecular Properties

Compound NameN-cyclohexyl-2-[[2-(N-(3,4-dimethoxyphenyl)sulfonyl-4-methylanilino)acetyl]-[(3-methoxyphenyl)methyl]amino]-3-phenylpropanamide
PubChem CID133212753
Molecular FormulaC40H47N3O7S
Molecular Weight713.90 g/mol
Exact Mass713.31
IUPAC NameN-cyclohexyl-2-[[2-(N-(3,4-dimethoxyphenyl)sulfonyl-4-methylanilino)acetyl]-[(3-methoxyphenyl)methyl]amino]-3-phenylpropanamide
SMILESCOc1cccc(CN(C(=O)CN(c2ccc(C)cc2)S(=O)(=O)c2ccc(OC)c(OC)c2)C(Cc2ccccc2)C(=O)NC2CCCCC2)c1
InChIInChI=1S/C40H47N3O7S/c1-29-18-20-33(21-19-29)43(51(46,47)35-22-23-37(49-3)38(26-35)50-4)28-39(44)42(27-31-14-11-17-34(24-31)48-2)36(25-30-12-7-5-8-13-30)40(45)41-32-15-9-6-10-16-32/h5,7-8,11-14,17-24,26,32,36H,6,9-10,15-16,25,27-28H2,1-4H3,(H,41,45)
InChIKeyAKHXGGPPDSEBQM-UHFFFAOYSA-N
XLogP6.31
TPSA114.48 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds15
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500713.90
LogP ≤ 56.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

(2R)-N-cyclopentyl-2-[[2-(N-(3,4-dimethoxyphenyl)sulfonyl-4-methylanilino)acetyl]-[(3-methoxyphenyl)methyl]amino]-3-phenylpropanamide
CID 125096766
(2R)-N-cyclohexyl-2-[[2-(3,4-dimethoxy-N-(4-methylphenyl)sulfonylanilino)acetyl]-[(3-methoxyphenyl)methyl]amino]-3-phenylpropanamide
CID 125069924
(2R)-N-cyclohexyl-2-[[2-(N-(3,4-dimethoxyphenyl)sulfonylanilino)acetyl]-[(3-methoxyphenyl)methyl]amino]-3-phenylpropanamide
CID 125088915
N-cyclopentyl-2-[[2-(N-(3,4-dimethoxyphenyl)sulfonylanilino)acetyl]-[(3-methoxyphenyl)methyl]amino]-3-phenylpropanamide
CID 133261457
(2R)-2-[benzyl-[2-(N-(3,4-dimethoxyphenyl)sulfonyl-4-methylanilino)acetyl]amino]-N-cyclopentyl-3-phenylpropanamide
CID 125092537
N-cyclohexyl-2-[(3-methoxyphenyl)methyl-[2-(N-(4-methoxyphenyl)sulfonyl-4-methylanilino)acetyl]amino]-3-phenylpropanamide
CID 133212764
N-cyclopentyl-2-[[2-(4-methoxy-N-(4-methylphenyl)sulfonylanilino)acetyl]-[(3-methoxyphenyl)methyl]amino]-3-phenylpropanamide
CID 133261359
(2R)-N-cyclohexyl-2-[[2-(4-ethoxy-N-(4-methylphenyl)sulfonylanilino)acetyl]-[(3-methoxyphenyl)methyl]amino]-3-phenylpropanamide
CID 125068402
(2R)-2-[[2-(N-(4-chlorophenyl)sulfonyl-4-methylanilino)acetyl]-[(3-methoxyphenyl)methyl]amino]-N-cyclohexyl-3-phenylpropanamide
CID 125070698
N-cyclohexyl-2-[[2-(4-ethoxy-N-(4-methylphenyl)sulfonylanilino)acetyl]-[(3-methoxyphenyl)methyl]amino]-3-phenylpropanamide
CID 133212692
(2S)-N-cyclopentyl-2-[[2-(3,4-dimethyl-N-(4-methylphenyl)sulfonylanilino)acetyl]-[(3-methoxyphenyl)methyl]amino]-3-phenylpropanamide
CID 100544635
(2R)-N-cyclohexyl-2-[(3-methoxyphenyl)methyl-[2-(N-(4-methylphenyl)sulfonyl-4-propan-2-ylanilino)acetyl]amino]-3-phenylpropanamide
CID 125088190

Frequently Asked Questions

What is the IUPAC name of N-cyclohexyl-2-[[2-(N-(3,4-dimethoxyphenyl)sulfonyl-4-methylanilino)acetyl]-[(3-methoxyphenyl)methyl]amino]-3-phenylpropanamide?
The IUPAC name of N-cyclohexyl-2-[[2-(N-(3,4-dimethoxyphenyl)sulfonyl-4-methylanilino)acetyl]-[(3-methoxyphenyl)methyl]amino]-3-phenylpropanamide (CID 133212753) is N-cyclohexyl-2-[[2-(N-(3,4-dimethoxyphenyl)sulfonyl-4-methylanilino)acetyl]-[(3-methoxyphenyl)methyl]amino]-3-phenylpropanamide.
What is the SMILES notation for N-cyclohexyl-2-[[2-(N-(3,4-dimethoxyphenyl)sulfonyl-4-methylanilino)acetyl]-[(3-methoxyphenyl)methyl]amino]-3-phenylpropanamide?
The canonical SMILES for N-cyclohexyl-2-[[2-(N-(3,4-dimethoxyphenyl)sulfonyl-4-methylanilino)acetyl]-[(3-methoxyphenyl)methyl]amino]-3-phenylpropanamide is COc1cccc(CN(C(=O)CN(c2ccc(C)cc2)S(=O)(=O)c2ccc(OC)c(OC)c2)C(Cc2ccccc2)C(=O)NC2CCCCC2)c1.
What is the InChIKey of N-cyclohexyl-2-[[2-(N-(3,4-dimethoxyphenyl)sulfonyl-4-methylanilino)acetyl]-[(3-methoxyphenyl)methyl]amino]-3-phenylpropanamide?
The InChIKey is AKHXGGPPDSEBQM-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H47N3O7S/c1-29-18-20-33(21-19-29)43(51(46,47)35-22-23-37(49-3)38(26-35)50-4)28-39(44)42(27-31-14-11-17-34(24-31)48-2)36(25-30-12-7-5-8-13-30)40(45)41-32-15-9-6-10-16-32/h5,7-8,11-14,17-24,26,32,36H,6,9-10,15-16,25,27-28H2,1-4H3,(H,41,45).
What are the key properties of N-cyclohexyl-2-[[2-(N-(3,4-dimethoxyphenyl)sulfonyl-4-methylanilino)acetyl]-[(3-methoxyphenyl)methyl]amino]-3-phenylpropanamide?
N-cyclohexyl-2-[[2-(N-(3,4-dimethoxyphenyl)sulfonyl-4-methylanilino)acetyl]-[(3-methoxyphenyl)methyl]amino]-3-phenylpropanamide has a molecular weight of 713.90 g/mol, XLogP of 6.31, 15 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-cyclohexyl-2-[[2-(N-(3,4-dimethoxyphenyl)sulfonyl-4-methylanilino)acetyl]-[(3-methoxyphenyl)methyl]amino]-3-phenylpropanamide is sourced from PubChem (CID 133212753), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).