(2R)-N-cyclopentyl-2-[[2-(2,3-dimethyl-N-methylsulfonylanilino)acetyl]-[(3-methoxyphenyl)methyl]amino]propanamide

C27H37N3O5S — CID 125060209

IUPAC(2R)-N-cyclopentyl-2-[[2-(2,3-dimethyl-N-methylsulfonylanilino)acetyl]-[(3-methoxyphenyl)methyl]amino]propanamide
SMILESCOc1cccc(CN(C(=O)CN(c2cccc(C)c2C)S(C)(=O)=O)[C@H](C)C(=O)NC2CCCC2)c1
InChIInChI=1S/C27H37N3O5S/c1-19-10-8-15-25(20(19)2)30(36(5,33)34)18-26(31)29(17-22-11-9-14-24(16-22)35-4)21(3)27(32)28-23-12-6-7-13-23/h8-11,14-16,21,23H,6-7,12-13,17-18H2,1-5H3,(H,28,32)/t21-/m1/s1
InChIKeySLQIFZJLPBQSNA-OAQYLSRUSA-N
MW515.68 g/mol
LogP3.55
Rot. Bonds10

About (2R)-N-cyclopentyl-2-[[2-(2,3-dimethyl-N-methylsulfonylanilino)acetyl]-[(3-methoxyphenyl)methyl]amino]propanamide

(2R)-N-cyclopentyl-2-[[2-(2,3-dimethyl-N-methylsulfonylanilino)acetyl]-[(3-methoxyphenyl)methyl]amino]propanamide (PubChem CID 125060209) has the molecular formula C27H37N3O5S and a molecular weight of 515.68 g/mol. Its IUPAC name is (2R)-N-cyclopentyl-2-[[2-(2,3-dimethyl-N-methylsulfonylanilino)acetyl]-[(3-methoxyphenyl)methyl]amino]propanamide.

Molecular Properties

Compound Name(2R)-N-cyclopentyl-2-[[2-(2,3-dimethyl-N-methylsulfonylanilino)acetyl]-[(3-methoxyphenyl)methyl]amino]propanamide
PubChem CID125060209
Molecular FormulaC27H37N3O5S
Molecular Weight515.68 g/mol
Exact Mass515.25
IUPAC Name(2R)-N-cyclopentyl-2-[[2-(2,3-dimethyl-N-methylsulfonylanilino)acetyl]-[(3-methoxyphenyl)methyl]amino]propanamide
SMILESCOc1cccc(CN(C(=O)CN(c2cccc(C)c2C)S(C)(=O)=O)[C@H](C)C(=O)NC2CCCC2)c1
InChIInChI=1S/C27H37N3O5S/c1-19-10-8-15-25(20(19)2)30(36(5,33)34)18-26(31)29(17-22-11-9-14-24(16-22)35-4)21(3)27(32)28-23-12-6-7-13-23/h8-11,14-16,21,23H,6-7,12-13,17-18H2,1-5H3,(H,28,32)/t21-/m1/s1
InChIKeySLQIFZJLPBQSNA-OAQYLSRUSA-N
XLogP3.55
TPSA96.02 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500515.68
LogP ≤ 53.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze (2R)-N-cyclopentyl-2-[[2-(2,3-dimethyl-N-methylsulfonylanilino)acetyl]-[(3-methoxyphenyl)methyl]amino]propanamide with MolForge

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Related Compounds

(2R)-N-cyclohexyl-2-[[2-(2,3-dimethyl-N-methylsulfonylanilino)acetyl]-[(3-methoxyphenyl)methyl]amino]butanamide
CID 100590744
(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
(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
(2R)-2-[(3-chlorophenyl)methyl-[2-(2,3-dimethyl-N-methylsulfonylanilino)acetyl]amino]-N-cyclopentylpropanamide
CID 125100273
N-cyclopentyl-2-[[2-(2,4-dimethoxy-N-methylsulfonylanilino)acetyl]-[(3-methoxyphenyl)methyl]amino]propanamide
CID 132626450
N-cyclopentyl-2-[[2-(3-methoxy-N-methylsulfonylanilino)acetyl]-[(3-methoxyphenyl)methyl]amino]propanamide
CID 132621726
N-cyclohexyl-2-[[2-(2,5-dimethoxy-N-methylsulfonylanilino)acetyl]-[(3-methoxyphenyl)methyl]amino]propanamide
CID 132628733
(2R)-N-[(2R)-butan-2-yl]-2-[[2-(2,3-dimethyl-N-methylsulfonylanilino)acetyl]-[(3-methoxyphenyl)methyl]amino]propanamide
CID 100603540
(2S)-N-[(2R)-butan-2-yl]-2-[[2-(2,3-dimethyl-N-methylsulfonylanilino)acetyl]-[(3-methoxyphenyl)methyl]amino]propanamide
CID 125098261
N-cyclopentyl-2-[(3,4-dichlorophenyl)methyl-[2-(2,3-dimethyl-N-methylsulfonylanilino)acetyl]amino]propanamide
CID 132627699

Frequently Asked Questions

What is the IUPAC name of (2R)-N-cyclopentyl-2-[[2-(2,3-dimethyl-N-methylsulfonylanilino)acetyl]-[(3-methoxyphenyl)methyl]amino]propanamide?
The IUPAC name of (2R)-N-cyclopentyl-2-[[2-(2,3-dimethyl-N-methylsulfonylanilino)acetyl]-[(3-methoxyphenyl)methyl]amino]propanamide (CID 125060209) is (2R)-N-cyclopentyl-2-[[2-(2,3-dimethyl-N-methylsulfonylanilino)acetyl]-[(3-methoxyphenyl)methyl]amino]propanamide.
What is the SMILES notation for (2R)-N-cyclopentyl-2-[[2-(2,3-dimethyl-N-methylsulfonylanilino)acetyl]-[(3-methoxyphenyl)methyl]amino]propanamide?
The canonical SMILES for (2R)-N-cyclopentyl-2-[[2-(2,3-dimethyl-N-methylsulfonylanilino)acetyl]-[(3-methoxyphenyl)methyl]amino]propanamide is COc1cccc(CN(C(=O)CN(c2cccc(C)c2C)S(C)(=O)=O)[C@H](C)C(=O)NC2CCCC2)c1.
What is the InChIKey of (2R)-N-cyclopentyl-2-[[2-(2,3-dimethyl-N-methylsulfonylanilino)acetyl]-[(3-methoxyphenyl)methyl]amino]propanamide?
The InChIKey is SLQIFZJLPBQSNA-OAQYLSRUSA-N. The full InChI is InChI=1S/C27H37N3O5S/c1-19-10-8-15-25(20(19)2)30(36(5,33)34)18-26(31)29(17-22-11-9-14-24(16-22)35-4)21(3)27(32)28-23-12-6-7-13-23/h8-11,14-16,21,23H,6-7,12-13,17-18H2,1-5H3,(H,28,32)/t21-/m1/s1.
What are the key properties of (2R)-N-cyclopentyl-2-[[2-(2,3-dimethyl-N-methylsulfonylanilino)acetyl]-[(3-methoxyphenyl)methyl]amino]propanamide?
(2R)-N-cyclopentyl-2-[[2-(2,3-dimethyl-N-methylsulfonylanilino)acetyl]-[(3-methoxyphenyl)methyl]amino]propanamide has a molecular weight of 515.68 g/mol, XLogP of 3.55, 10 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-N-cyclopentyl-2-[[2-(2,3-dimethyl-N-methylsulfonylanilino)acetyl]-[(3-methoxyphenyl)methyl]amino]propanamide is sourced from PubChem (CID 125060209), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).