N-cyclopentyl-2-[[2-(2-methoxy-5-methyl-N-methylsulfonylanilino)acetyl]-[(4-methoxyphenyl)methyl]amino]propanamide

C27H37N3O6S — CID 132623883

IUPACN-cyclopentyl-2-[[2-(2-methoxy-5-methyl-N-methylsulfonylanilino)acetyl]-[(4-methoxyphenyl)methyl]amino]propanamide
SMILESCOc1ccc(CN(C(=O)CN(c2cc(C)ccc2OC)S(C)(=O)=O)C(C)C(=O)NC2CCCC2)cc1
InChIInChI=1S/C27H37N3O6S/c1-19-10-15-25(36-4)24(16-19)30(37(5,33)34)18-26(31)29(17-21-11-13-23(35-3)14-12-21)20(2)27(32)28-22-8-6-7-9-22/h10-16,20,22H,6-9,17-18H2,1-5H3,(H,28,32)
InChIKeyZMLGKXCRCYSVEF-UHFFFAOYSA-N
MW531.68 g/mol
LogP3.25
Rot. Bonds11

About N-cyclopentyl-2-[[2-(2-methoxy-5-methyl-N-methylsulfonylanilino)acetyl]-[(4-methoxyphenyl)methyl]amino]propanamide

N-cyclopentyl-2-[[2-(2-methoxy-5-methyl-N-methylsulfonylanilino)acetyl]-[(4-methoxyphenyl)methyl]amino]propanamide (PubChem CID 132623883) has the molecular formula C27H37N3O6S and a molecular weight of 531.68 g/mol. Its IUPAC name is N-cyclopentyl-2-[[2-(2-methoxy-5-methyl-N-methylsulfonylanilino)acetyl]-[(4-methoxyphenyl)methyl]amino]propanamide.

Molecular Properties

Compound NameN-cyclopentyl-2-[[2-(2-methoxy-5-methyl-N-methylsulfonylanilino)acetyl]-[(4-methoxyphenyl)methyl]amino]propanamide
PubChem CID132623883
Molecular FormulaC27H37N3O6S
Molecular Weight531.68 g/mol
Exact Mass531.24
IUPAC NameN-cyclopentyl-2-[[2-(2-methoxy-5-methyl-N-methylsulfonylanilino)acetyl]-[(4-methoxyphenyl)methyl]amino]propanamide
SMILESCOc1ccc(CN(C(=O)CN(c2cc(C)ccc2OC)S(C)(=O)=O)C(C)C(=O)NC2CCCC2)cc1
InChIInChI=1S/C27H37N3O6S/c1-19-10-15-25(36-4)24(16-19)30(37(5,33)34)18-26(31)29(17-21-11-13-23(35-3)14-12-21)20(2)27(32)28-22-8-6-7-9-22/h10-16,20,22H,6-9,17-18H2,1-5H3,(H,28,32)
InChIKeyZMLGKXCRCYSVEF-UHFFFAOYSA-N
XLogP3.25
TPSA105.25 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500531.68
LogP ≤ 53.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

(2R)-N-cyclopentyl-2-[[2-(2,5-dimethoxy-N-methylsulfonylanilino)acetyl]-[(4-methylphenyl)methyl]amino]propanamide
CID 125057053
(2R)-N-cyclopentyl-2-[[2-(2,5-dimethyl-N-methylsulfonylanilino)acetyl]-[(4-methoxyphenyl)methyl]amino]propanamide
CID 125061403
(2R)-2-[(4-chlorophenyl)methyl-[2-(2-methoxy-5-methyl-N-methylsulfonylanilino)acetyl]amino]-N-cyclopentylpropanamide
CID 125059236
(2R)-2-[(4-bromophenyl)methyl-[2-(2-methoxy-5-methyl-N-methylsulfonylanilino)acetyl]amino]-N-cyclopentylpropanamide
CID 125104634
(2S)-N-cyclohexyl-2-[[2-(2-methoxy-5-methyl-N-methylsulfonylanilino)acetyl]-[(4-methoxyphenyl)methyl]amino]butanamide
CID 100596713
(2R)-N-cyclopentyl-2-[[2-(2,4-dimethoxy-N-methylsulfonylanilino)acetyl]-[(4-methylphenyl)methyl]amino]propanamide
CID 125056165
(2R)-2-[[2-(5-chloro-2-methoxy-N-methylsulfonylanilino)acetyl]-[(4-methoxyphenyl)methyl]amino]-N-cyclohexylpropanamide
CID 125056386
(2R)-N-cyclohexyl-2-[[2-(2,4-dimethoxy-N-methylsulfonylanilino)acetyl]-[(4-methylphenyl)methyl]amino]propanamide
CID 125058550
(2S)-2-[(4-bromophenyl)methyl-[2-(2,5-dimethoxy-N-methylsulfonylanilino)acetyl]amino]-N-cyclohexylpropanamide
CID 100567533
2-[(3-chlorophenyl)methyl-[2-(2-methoxy-5-methyl-N-methylsulfonylanilino)acetyl]amino]-N-cyclohexylpropanamide
CID 133261710
(2R)-N-cyclohexyl-2-[[2-(2,5-dimethoxy-N-(4-methylphenyl)sulfonylanilino)acetyl]-[(4-methoxyphenyl)methyl]amino]propanamide
CID 125053840
N-cyclopentyl-2-[[2-(4-methoxy-N-methylsulfonylanilino)acetyl]-[(4-methylphenyl)methyl]amino]propanamide
CID 132619632

Frequently Asked Questions

What is the IUPAC name of N-cyclopentyl-2-[[2-(2-methoxy-5-methyl-N-methylsulfonylanilino)acetyl]-[(4-methoxyphenyl)methyl]amino]propanamide?
The IUPAC name of N-cyclopentyl-2-[[2-(2-methoxy-5-methyl-N-methylsulfonylanilino)acetyl]-[(4-methoxyphenyl)methyl]amino]propanamide (CID 132623883) is N-cyclopentyl-2-[[2-(2-methoxy-5-methyl-N-methylsulfonylanilino)acetyl]-[(4-methoxyphenyl)methyl]amino]propanamide.
What is the SMILES notation for N-cyclopentyl-2-[[2-(2-methoxy-5-methyl-N-methylsulfonylanilino)acetyl]-[(4-methoxyphenyl)methyl]amino]propanamide?
The canonical SMILES for N-cyclopentyl-2-[[2-(2-methoxy-5-methyl-N-methylsulfonylanilino)acetyl]-[(4-methoxyphenyl)methyl]amino]propanamide is COc1ccc(CN(C(=O)CN(c2cc(C)ccc2OC)S(C)(=O)=O)C(C)C(=O)NC2CCCC2)cc1.
What is the InChIKey of N-cyclopentyl-2-[[2-(2-methoxy-5-methyl-N-methylsulfonylanilino)acetyl]-[(4-methoxyphenyl)methyl]amino]propanamide?
The InChIKey is ZMLGKXCRCYSVEF-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H37N3O6S/c1-19-10-15-25(36-4)24(16-19)30(37(5,33)34)18-26(31)29(17-21-11-13-23(35-3)14-12-21)20(2)27(32)28-22-8-6-7-9-22/h10-16,20,22H,6-9,17-18H2,1-5H3,(H,28,32).
What are the key properties of N-cyclopentyl-2-[[2-(2-methoxy-5-methyl-N-methylsulfonylanilino)acetyl]-[(4-methoxyphenyl)methyl]amino]propanamide?
N-cyclopentyl-2-[[2-(2-methoxy-5-methyl-N-methylsulfonylanilino)acetyl]-[(4-methoxyphenyl)methyl]amino]propanamide has a molecular weight of 531.68 g/mol, XLogP of 3.25, 11 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-cyclopentyl-2-[[2-(2-methoxy-5-methyl-N-methylsulfonylanilino)acetyl]-[(4-methoxyphenyl)methyl]amino]propanamide is sourced from PubChem (CID 132623883), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).