N-cyclohexyl-2-[[2-[N-(dimethylsulfamoyl)-2,5-dimethylanilino]acetyl]-[(3-methoxyphenyl)methyl]amino]-3-phenylpropanamide

C35H46N4O5S — CID 133212833

IUPACN-cyclohexyl-2-[[2-[N-(dimethylsulfamoyl)-2,5-dimethylanilino]acetyl]-[(3-methoxyphenyl)methyl]amino]-3-phenylpropanamide
SMILESCOc1cccc(CN(C(=O)CN(c2cc(C)ccc2C)S(=O)(=O)N(C)C)C(Cc2ccccc2)C(=O)NC2CCCCC2)c1
InChIInChI=1S/C35H46N4O5S/c1-26-19-20-27(2)32(21-26)39(45(42,43)37(3)4)25-34(40)38(24-29-15-12-18-31(22-29)44-5)33(23-28-13-8-6-9-14-28)35(41)36-30-16-10-7-11-17-30/h6,8-9,12-15,18-22,30,33H,7,10-11,16-17,23-25H2,1-5H3,(H,36,41)
InChIKeySUDZNSMVDIOCGJ-UHFFFAOYSA-N
MW634.84 g/mol
LogP5.01
Rot. Bonds13

About N-cyclohexyl-2-[[2-[N-(dimethylsulfamoyl)-2,5-dimethylanilino]acetyl]-[(3-methoxyphenyl)methyl]amino]-3-phenylpropanamide

N-cyclohexyl-2-[[2-[N-(dimethylsulfamoyl)-2,5-dimethylanilino]acetyl]-[(3-methoxyphenyl)methyl]amino]-3-phenylpropanamide (PubChem CID 133212833) has the molecular formula C35H46N4O5S and a molecular weight of 634.84 g/mol. Its IUPAC name is N-cyclohexyl-2-[[2-[N-(dimethylsulfamoyl)-2,5-dimethylanilino]acetyl]-[(3-methoxyphenyl)methyl]amino]-3-phenylpropanamide.

Molecular Properties

Compound NameN-cyclohexyl-2-[[2-[N-(dimethylsulfamoyl)-2,5-dimethylanilino]acetyl]-[(3-methoxyphenyl)methyl]amino]-3-phenylpropanamide
PubChem CID133212833
Molecular FormulaC35H46N4O5S
Molecular Weight634.84 g/mol
Exact Mass634.32
IUPAC NameN-cyclohexyl-2-[[2-[N-(dimethylsulfamoyl)-2,5-dimethylanilino]acetyl]-[(3-methoxyphenyl)methyl]amino]-3-phenylpropanamide
SMILESCOc1cccc(CN(C(=O)CN(c2cc(C)ccc2C)S(=O)(=O)N(C)C)C(Cc2ccccc2)C(=O)NC2CCCCC2)c1
InChIInChI=1S/C35H46N4O5S/c1-26-19-20-27(2)32(21-26)39(45(42,43)37(3)4)25-34(40)38(24-29-15-12-18-31(22-29)44-5)33(23-28-13-8-6-9-14-28)35(41)36-30-16-10-7-11-17-30/h6,8-9,12-15,18-22,30,33H,7,10-11,16-17,23-25H2,1-5H3,(H,36,41)
InChIKeySUDZNSMVDIOCGJ-UHFFFAOYSA-N
XLogP5.01
TPSA99.26 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds13
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500634.84
LogP ≤ 55.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

(2R)-2-[(3-bromophenyl)methyl-[2-[N-(dimethylsulfamoyl)-2,5-dimethylanilino]acetyl]amino]-N-cyclohexyl-3-phenylpropanamide
CID 125085353
2-[(3-chlorophenyl)methyl-[2-[N-(dimethylsulfamoyl)-2,5-dimethylanilino]acetyl]amino]-N-cyclohexyl-3-phenylpropanamide
CID 133177456
2-[[2-[N-(dimethylsulfamoyl)-2,5-dimethylanilino]acetyl]-[(3-methoxyphenyl)methyl]amino]-3-phenyl-N-propan-2-ylpropanamide
CID 133151117
2-[(3-chlorophenyl)methyl-[2-[N-(dimethylsulfamoyl)-2,5-dimethylanilino]acetyl]amino]-N-cyclopentyl-3-phenylpropanamide
CID 133248073
(2R)-N-cyclopentyl-2-[[2-[N-(dimethylsulfamoyl)-2,5-dimethylanilino]acetyl]-[(2-methylphenyl)methyl]amino]-3-phenylpropanamide
CID 125099846
(2S)-N-cyclopentyl-2-[[2-(2,4-dimethyl-N-methylsulfonylanilino)acetyl]-[(3-methoxyphenyl)methyl]amino]-3-phenylpropanamide
CID 100545031
2-[(4-chlorophenyl)methyl-[2-[N-(dimethylsulfamoyl)-2,5-dimethylanilino]acetyl]amino]-N-cyclopentyl-3-phenylpropanamide
CID 133248409
(2R)-2-[[2-[N-(benzenesulfonyl)-2-methylanilino]acetyl]-[(3-methoxyphenyl)methyl]amino]-N-cyclopentyl-3-phenylpropanamide
CID 125095089
(2S)-N-cyclopentyl-2-[[2-(2-methoxy-5-methyl-N-(4-methylphenyl)sulfonylanilino)acetyl]-[(3-methoxyphenyl)methyl]amino]-3-phenylpropanamide
CID 100544889
2-[[2-[N-(benzenesulfonyl)-5-chloro-2-methylanilino]acetyl]-[(3-methoxyphenyl)methyl]amino]-N-cyclopentyl-3-phenylpropanamide
CID 133261329
(2R)-N-cyclohexyl-2-[(3-methoxyphenyl)methyl-[2-[methyl-(4-methylphenyl)sulfonylamino]acetyl]amino]-3-phenylpropanamide
CID 125084706
N-cyclohexyl-2-[(3-methoxyphenyl)methyl-[2-(N-(4-methoxyphenyl)sulfonyl-4-methylanilino)acetyl]amino]-3-phenylpropanamide
CID 133212764

Frequently Asked Questions

What is the IUPAC name of N-cyclohexyl-2-[[2-[N-(dimethylsulfamoyl)-2,5-dimethylanilino]acetyl]-[(3-methoxyphenyl)methyl]amino]-3-phenylpropanamide?
The IUPAC name of N-cyclohexyl-2-[[2-[N-(dimethylsulfamoyl)-2,5-dimethylanilino]acetyl]-[(3-methoxyphenyl)methyl]amino]-3-phenylpropanamide (CID 133212833) is N-cyclohexyl-2-[[2-[N-(dimethylsulfamoyl)-2,5-dimethylanilino]acetyl]-[(3-methoxyphenyl)methyl]amino]-3-phenylpropanamide.
What is the SMILES notation for N-cyclohexyl-2-[[2-[N-(dimethylsulfamoyl)-2,5-dimethylanilino]acetyl]-[(3-methoxyphenyl)methyl]amino]-3-phenylpropanamide?
The canonical SMILES for N-cyclohexyl-2-[[2-[N-(dimethylsulfamoyl)-2,5-dimethylanilino]acetyl]-[(3-methoxyphenyl)methyl]amino]-3-phenylpropanamide is COc1cccc(CN(C(=O)CN(c2cc(C)ccc2C)S(=O)(=O)N(C)C)C(Cc2ccccc2)C(=O)NC2CCCCC2)c1.
What is the InChIKey of N-cyclohexyl-2-[[2-[N-(dimethylsulfamoyl)-2,5-dimethylanilino]acetyl]-[(3-methoxyphenyl)methyl]amino]-3-phenylpropanamide?
The InChIKey is SUDZNSMVDIOCGJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H46N4O5S/c1-26-19-20-27(2)32(21-26)39(45(42,43)37(3)4)25-34(40)38(24-29-15-12-18-31(22-29)44-5)33(23-28-13-8-6-9-14-28)35(41)36-30-16-10-7-11-17-30/h6,8-9,12-15,18-22,30,33H,7,10-11,16-17,23-25H2,1-5H3,(H,36,41).
What are the key properties of N-cyclohexyl-2-[[2-[N-(dimethylsulfamoyl)-2,5-dimethylanilino]acetyl]-[(3-methoxyphenyl)methyl]amino]-3-phenylpropanamide?
N-cyclohexyl-2-[[2-[N-(dimethylsulfamoyl)-2,5-dimethylanilino]acetyl]-[(3-methoxyphenyl)methyl]amino]-3-phenylpropanamide has a molecular weight of 634.84 g/mol, XLogP of 5.01, 13 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-cyclohexyl-2-[[2-[N-(dimethylsulfamoyl)-2,5-dimethylanilino]acetyl]-[(3-methoxyphenyl)methyl]amino]-3-phenylpropanamide is sourced from PubChem (CID 133212833), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).