N-cyclohexyl-2-[(4-methoxyphenyl)methyl-[2-(N-(4-methylphenyl)sulfonyl-4-propan-2-ylanilino)acetyl]amino]propanamide

C35H45N3O5S — CID 132639124

IUPACN-cyclohexyl-2-[(4-methoxyphenyl)methyl-[2-(N-(4-methylphenyl)sulfonyl-4-propan-2-ylanilino)acetyl]amino]propanamide
SMILESCOc1ccc(CN(C(=O)CN(c2ccc(C(C)C)cc2)S(=O)(=O)c2ccc(C)cc2)C(C)C(=O)NC2CCCCC2)cc1
InChIInChI=1S/C35H45N3O5S/c1-25(2)29-15-17-31(18-16-29)38(44(41,42)33-21-11-26(3)12-22-33)24-34(39)37(23-28-13-19-32(43-5)20-14-28)27(4)35(40)36-30-9-7-6-8-10-30/h11-22,25,27,30H,6-10,23-24H2,1-5H3,(H,36,40)
InChIKeyVPXWFMALMCYLAQ-UHFFFAOYSA-N
MW619.83 g/mol
LogP6.19
Rot. Bonds12

About N-cyclohexyl-2-[(4-methoxyphenyl)methyl-[2-(N-(4-methylphenyl)sulfonyl-4-propan-2-ylanilino)acetyl]amino]propanamide

N-cyclohexyl-2-[(4-methoxyphenyl)methyl-[2-(N-(4-methylphenyl)sulfonyl-4-propan-2-ylanilino)acetyl]amino]propanamide (PubChem CID 132639124) has the molecular formula C35H45N3O5S and a molecular weight of 619.83 g/mol. Its IUPAC name is N-cyclohexyl-2-[(4-methoxyphenyl)methyl-[2-(N-(4-methylphenyl)sulfonyl-4-propan-2-ylanilino)acetyl]amino]propanamide.

Molecular Properties

Compound NameN-cyclohexyl-2-[(4-methoxyphenyl)methyl-[2-(N-(4-methylphenyl)sulfonyl-4-propan-2-ylanilino)acetyl]amino]propanamide
PubChem CID132639124
Molecular FormulaC35H45N3O5S
Molecular Weight619.83 g/mol
Exact Mass619.31
IUPAC NameN-cyclohexyl-2-[(4-methoxyphenyl)methyl-[2-(N-(4-methylphenyl)sulfonyl-4-propan-2-ylanilino)acetyl]amino]propanamide
SMILESCOc1ccc(CN(C(=O)CN(c2ccc(C(C)C)cc2)S(=O)(=O)c2ccc(C)cc2)C(C)C(=O)NC2CCCCC2)cc1
InChIInChI=1S/C35H45N3O5S/c1-25(2)29-15-17-31(18-16-29)38(44(41,42)33-21-11-26(3)12-22-33)24-34(39)37(23-28-13-19-32(43-5)20-14-28)27(4)35(40)36-30-9-7-6-8-10-30/h11-22,25,27,30H,6-10,23-24H2,1-5H3,(H,36,40)
InChIKeyVPXWFMALMCYLAQ-UHFFFAOYSA-N
XLogP6.19
TPSA96.02 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500619.83
LogP ≤ 56.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

(2R)-N-cyclohexyl-2-[(4-methoxyphenyl)methyl-[2-(4-methyl-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]propanamide
CID 125059873
(2S)-2-[[2-(N-(4-chlorophenyl)sulfonyl-4-methylanilino)acetyl]-[(4-methoxyphenyl)methyl]amino]-N-cyclohexylpropanamide
CID 100514520
2-[[2-(4-chloro-N-(4-methoxyphenyl)sulfonylanilino)acetyl]-[(4-methylphenyl)methyl]amino]-N-cyclohexylpropanamide
CID 132637712
(2R)-2-[benzyl-[2-(4-methoxy-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]-N-cyclohexylpropanamide
CID 125058557
(2R)-N-cyclopentyl-2-[[2-(N-(4-fluorophenyl)sulfonyl-4-methylanilino)acetyl]-[(4-methoxyphenyl)methyl]amino]propanamide
CID 125061423
N-cyclopentyl-2-[[2-(N-(4-fluorophenyl)sulfonyl-4-methylanilino)acetyl]-[(4-methoxyphenyl)methyl]amino]propanamide
CID 132632167
2-[benzyl-[2-(N-(4-methoxyphenyl)sulfonyl-4-methylanilino)acetyl]amino]-N-cyclopentylpropanamide
CID 132629151
(2S)-N-cyclohexyl-2-[(3-methoxyphenyl)methyl-[2-(N-(4-methylphenyl)sulfonyl-4-propan-2-ylanilino)acetyl]amino]propanamide
CID 100508114
(2R)-2-[[2-(4-chloro-N-(4-methoxyphenyl)sulfonylanilino)acetyl]-[(4-chlorophenyl)methyl]amino]-N-cyclohexylpropanamide
CID 125059876
N-cyclohexyl-2-[[2-(4-fluoro-N-(4-methoxyphenyl)sulfonylanilino)acetyl]-[(4-fluorophenyl)methyl]amino]propanamide
CID 132635450
(2S)-2-[(3-chlorophenyl)methyl-[2-(N-(4-methoxyphenyl)sulfonyl-4-methylanilino)acetyl]amino]-N-cyclohexylpropanamide
CID 100550913
(2R)-N-cyclopentyl-2-[[2-(4-fluoro-N-(4-methoxyphenyl)sulfonylanilino)acetyl]-[(4-fluorophenyl)methyl]amino]propanamide
CID 125050254

Frequently Asked Questions

What is the IUPAC name of N-cyclohexyl-2-[(4-methoxyphenyl)methyl-[2-(N-(4-methylphenyl)sulfonyl-4-propan-2-ylanilino)acetyl]amino]propanamide?
The IUPAC name of N-cyclohexyl-2-[(4-methoxyphenyl)methyl-[2-(N-(4-methylphenyl)sulfonyl-4-propan-2-ylanilino)acetyl]amino]propanamide (CID 132639124) is N-cyclohexyl-2-[(4-methoxyphenyl)methyl-[2-(N-(4-methylphenyl)sulfonyl-4-propan-2-ylanilino)acetyl]amino]propanamide.
What is the SMILES notation for N-cyclohexyl-2-[(4-methoxyphenyl)methyl-[2-(N-(4-methylphenyl)sulfonyl-4-propan-2-ylanilino)acetyl]amino]propanamide?
The canonical SMILES for N-cyclohexyl-2-[(4-methoxyphenyl)methyl-[2-(N-(4-methylphenyl)sulfonyl-4-propan-2-ylanilino)acetyl]amino]propanamide is COc1ccc(CN(C(=O)CN(c2ccc(C(C)C)cc2)S(=O)(=O)c2ccc(C)cc2)C(C)C(=O)NC2CCCCC2)cc1.
What is the InChIKey of N-cyclohexyl-2-[(4-methoxyphenyl)methyl-[2-(N-(4-methylphenyl)sulfonyl-4-propan-2-ylanilino)acetyl]amino]propanamide?
The InChIKey is VPXWFMALMCYLAQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H45N3O5S/c1-25(2)29-15-17-31(18-16-29)38(44(41,42)33-21-11-26(3)12-22-33)24-34(39)37(23-28-13-19-32(43-5)20-14-28)27(4)35(40)36-30-9-7-6-8-10-30/h11-22,25,27,30H,6-10,23-24H2,1-5H3,(H,36,40).
What are the key properties of N-cyclohexyl-2-[(4-methoxyphenyl)methyl-[2-(N-(4-methylphenyl)sulfonyl-4-propan-2-ylanilino)acetyl]amino]propanamide?
N-cyclohexyl-2-[(4-methoxyphenyl)methyl-[2-(N-(4-methylphenyl)sulfonyl-4-propan-2-ylanilino)acetyl]amino]propanamide has a molecular weight of 619.83 g/mol, XLogP of 6.19, 12 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-cyclohexyl-2-[(4-methoxyphenyl)methyl-[2-(N-(4-methylphenyl)sulfonyl-4-propan-2-ylanilino)acetyl]amino]propanamide is sourced from PubChem (CID 132639124), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).