N-cyclopentyl-2-[(3-methoxyphenyl)methyl-[2-(2-methyl-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]propanamide

C32H39N3O5S — CID 132631589

IUPACN-cyclopentyl-2-[(3-methoxyphenyl)methyl-[2-(2-methyl-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]propanamide
SMILESCOc1cccc(CN(C(=O)CN(c2ccccc2C)S(=O)(=O)c2ccc(C)cc2)C(C)C(=O)NC2CCCC2)c1
InChIInChI=1S/C32H39N3O5S/c1-23-16-18-29(19-17-23)41(38,39)35(30-15-8-5-10-24(30)2)22-31(36)34(21-26-11-9-14-28(20-26)40-4)25(3)32(37)33-27-12-6-7-13-27/h5,8-11,14-20,25,27H,6-7,12-13,21-22H2,1-4H3,(H,33,37)
InChIKeyZIISRBDULUHYHM-UHFFFAOYSA-N
MW577.75 g/mol
LogP4.98
Rot. Bonds11

About N-cyclopentyl-2-[(3-methoxyphenyl)methyl-[2-(2-methyl-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]propanamide

N-cyclopentyl-2-[(3-methoxyphenyl)methyl-[2-(2-methyl-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]propanamide (PubChem CID 132631589) has the molecular formula C32H39N3O5S and a molecular weight of 577.75 g/mol. Its IUPAC name is N-cyclopentyl-2-[(3-methoxyphenyl)methyl-[2-(2-methyl-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]propanamide.

Molecular Properties

Compound NameN-cyclopentyl-2-[(3-methoxyphenyl)methyl-[2-(2-methyl-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]propanamide
PubChem CID132631589
Molecular FormulaC32H39N3O5S
Molecular Weight577.75 g/mol
Exact Mass577.26
IUPAC NameN-cyclopentyl-2-[(3-methoxyphenyl)methyl-[2-(2-methyl-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]propanamide
SMILESCOc1cccc(CN(C(=O)CN(c2ccccc2C)S(=O)(=O)c2ccc(C)cc2)C(C)C(=O)NC2CCCC2)c1
InChIInChI=1S/C32H39N3O5S/c1-23-16-18-29(19-17-23)41(38,39)35(30-15-8-5-10-24(30)2)22-31(36)34(21-26-11-9-14-28(20-26)40-4)25(3)32(37)33-27-12-6-7-13-27/h5,8-11,14-20,25,27H,6-7,12-13,21-22H2,1-4H3,(H,33,37)
InChIKeyZIISRBDULUHYHM-UHFFFAOYSA-N
XLogP4.98
TPSA96.02 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500577.75
LogP ≤ 54.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

(2R)-N-cyclopentyl-2-[[2-(2,3-dimethyl-N-(4-methylphenyl)sulfonylanilino)acetyl]-[(3-methoxyphenyl)methyl]amino]propanamide
CID 125061854
N-cyclopentyl-2-[[2-(2,3-dimethyl-N-(4-methylphenyl)sulfonylanilino)acetyl]-[(3-methoxyphenyl)methyl]amino]propanamide
CID 132634056
N-cyclohexyl-2-[[2-(2,5-dimethyl-N-(4-methylphenyl)sulfonylanilino)acetyl]-[(3-methoxyphenyl)methyl]amino]propanamide
CID 132636572
N-cyclopentyl-2-[(3-methoxyphenyl)methyl-[2-(2-methyl-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]butanamide
CID 132634129
(2R)-N-cyclopentyl-2-[[2-(2-fluoro-N-(4-methylphenyl)sulfonylanilino)acetyl]-[(3-methoxyphenyl)methyl]amino]propanamide
CID 125056204
(2R)-2-[[2-(2-chloro-N-(4-methylphenyl)sulfonylanilino)acetyl]-[(3-methoxyphenyl)methyl]amino]-N-cyclohexylpropanamide
CID 125057913
2-[[2-[N-(benzenesulfonyl)-2,4-dimethylanilino]acetyl]-[(3-methoxyphenyl)methyl]amino]-N-cyclopentylpropanamide
CID 132631532
(2R)-2-[[2-[N-(benzenesulfonyl)-2,3-dimethylanilino]acetyl]-[(3-methoxyphenyl)methyl]amino]-N-cyclopentylpropanamide
CID 125059044
(2S)-2-[[2-[N-(benzenesulfonyl)-2,3-dimethylanilino]acetyl]-[(3-methoxyphenyl)methyl]amino]-N-cyclohexylpropanamide
CID 100509239
(2S)-N-cyclohexyl-2-[(3-methoxyphenyl)methyl-[2-(N-(4-methylphenyl)sulfonylanilino)acetyl]amino]propanamide
CID 100508003
(2S)-N-cyclohexyl-2-[(3-methoxyphenyl)methyl-[2-(4-methyl-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]propanamide
CID 100508041
(2R)-2-[(3-methoxyphenyl)methyl-[2-(2-methyl-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]-N-propan-2-ylpropanamide
CID 125049467

Frequently Asked Questions

What is the IUPAC name of N-cyclopentyl-2-[(3-methoxyphenyl)methyl-[2-(2-methyl-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]propanamide?
The IUPAC name of N-cyclopentyl-2-[(3-methoxyphenyl)methyl-[2-(2-methyl-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]propanamide (CID 132631589) is N-cyclopentyl-2-[(3-methoxyphenyl)methyl-[2-(2-methyl-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]propanamide.
What is the SMILES notation for N-cyclopentyl-2-[(3-methoxyphenyl)methyl-[2-(2-methyl-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]propanamide?
The canonical SMILES for N-cyclopentyl-2-[(3-methoxyphenyl)methyl-[2-(2-methyl-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]propanamide is COc1cccc(CN(C(=O)CN(c2ccccc2C)S(=O)(=O)c2ccc(C)cc2)C(C)C(=O)NC2CCCC2)c1.
What is the InChIKey of N-cyclopentyl-2-[(3-methoxyphenyl)methyl-[2-(2-methyl-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]propanamide?
The InChIKey is ZIISRBDULUHYHM-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H39N3O5S/c1-23-16-18-29(19-17-23)41(38,39)35(30-15-8-5-10-24(30)2)22-31(36)34(21-26-11-9-14-28(20-26)40-4)25(3)32(37)33-27-12-6-7-13-27/h5,8-11,14-20,25,27H,6-7,12-13,21-22H2,1-4H3,(H,33,37).
What are the key properties of N-cyclopentyl-2-[(3-methoxyphenyl)methyl-[2-(2-methyl-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]propanamide?
N-cyclopentyl-2-[(3-methoxyphenyl)methyl-[2-(2-methyl-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]propanamide has a molecular weight of 577.75 g/mol, XLogP of 4.98, 11 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-cyclopentyl-2-[(3-methoxyphenyl)methyl-[2-(2-methyl-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]propanamide is sourced from PubChem (CID 132631589), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).