(2R)-2-[[2-[N-(benzenesulfonyl)-2,3-dimethylanilino]acetyl]-[(3-methoxyphenyl)methyl]amino]-N-cyclopentylpropanamide

C32H39N3O5S — CID 125059044

IUPAC(2R)-2-[[2-[N-(benzenesulfonyl)-2,3-dimethylanilino]acetyl]-[(3-methoxyphenyl)methyl]amino]-N-cyclopentylpropanamide
SMILESCOc1cccc(CN(C(=O)CN(c2cccc(C)c2C)S(=O)(=O)c2ccccc2)[C@H](C)C(=O)NC2CCCC2)c1
InChIInChI=1S/C32H39N3O5S/c1-23-12-10-19-30(24(23)2)35(41(38,39)29-17-6-5-7-18-29)22-31(36)34(21-26-13-11-16-28(20-26)40-4)25(3)32(37)33-27-14-8-9-15-27/h5-7,10-13,16-20,25,27H,8-9,14-15,21-22H2,1-4H3,(H,33,37)/t25-/m1/s1
InChIKeyPRMWKDNAXFVVEA-RUZDIDTESA-N
MW577.75 g/mol
LogP4.98
Rot. Bonds11

About (2R)-2-[[2-[N-(benzenesulfonyl)-2,3-dimethylanilino]acetyl]-[(3-methoxyphenyl)methyl]amino]-N-cyclopentylpropanamide

(2R)-2-[[2-[N-(benzenesulfonyl)-2,3-dimethylanilino]acetyl]-[(3-methoxyphenyl)methyl]amino]-N-cyclopentylpropanamide (PubChem CID 125059044) has the molecular formula C32H39N3O5S and a molecular weight of 577.75 g/mol. Its IUPAC name is (2R)-2-[[2-[N-(benzenesulfonyl)-2,3-dimethylanilino]acetyl]-[(3-methoxyphenyl)methyl]amino]-N-cyclopentylpropanamide.

Molecular Properties

Compound Name(2R)-2-[[2-[N-(benzenesulfonyl)-2,3-dimethylanilino]acetyl]-[(3-methoxyphenyl)methyl]amino]-N-cyclopentylpropanamide
PubChem CID125059044
Molecular FormulaC32H39N3O5S
Molecular Weight577.75 g/mol
Exact Mass577.26
IUPAC Name(2R)-2-[[2-[N-(benzenesulfonyl)-2,3-dimethylanilino]acetyl]-[(3-methoxyphenyl)methyl]amino]-N-cyclopentylpropanamide
SMILESCOc1cccc(CN(C(=O)CN(c2cccc(C)c2C)S(=O)(=O)c2ccccc2)[C@H](C)C(=O)NC2CCCC2)c1
InChIInChI=1S/C32H39N3O5S/c1-23-12-10-19-30(24(23)2)35(41(38,39)29-17-6-5-7-18-29)22-31(36)34(21-26-13-11-16-28(20-26)40-4)25(3)32(37)33-27-14-8-9-15-27/h5-7,10-13,16-20,25,27H,8-9,14-15,21-22H2,1-4H3,(H,33,37)/t25-/m1/s1
InChIKeyPRMWKDNAXFVVEA-RUZDIDTESA-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

(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
2-[[2-[N-(benzenesulfonyl)-2,3-dimethylanilino]acetyl]-[(3-methoxyphenyl)methyl]amino]-N-cyclopentyl-3-phenylpropanamide
CID 133261444
2-[[2-[N-(benzenesulfonyl)-2,3-dimethylanilino]acetyl]-[(4-methoxyphenyl)methyl]amino]-N-cyclopentylpropanamide
CID 132631531
N-cyclopentyl-2-[(3-methoxyphenyl)methyl-[2-(2-methyl-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]propanamide
CID 132631589
(2R)-N-cyclopentyl-2-[[2-(2,3-dimethyl-N-methylsulfonylanilino)acetyl]-[(3-methoxyphenyl)methyl]amino]propanamide
CID 125060209
2-[[2-[N-(benzenesulfonyl)-2,4-dimethylanilino]acetyl]-[(3-methoxyphenyl)methyl]amino]-N-cyclopentylpropanamide
CID 132631532
2-[[2-[N-(benzenesulfonyl)-2-ethoxyanilino]acetyl]-[(3-methoxyphenyl)methyl]amino]-N-cyclohexylpropanamide
CID 132636921
2-[[2-[N-(benzenesulfonyl)-2,3-dichloroanilino]acetyl]-[(3-methoxyphenyl)methyl]amino]-N-cyclopentylpropanamide
CID 132638955
(2R)-2-[[2-[N-(benzenesulfonyl)-2-methylanilino]acetyl]-[(3-methoxyphenyl)methyl]amino]-N-cyclopentyl-3-phenylpropanamide
CID 125095089
2-[[2-[N-(benzenesulfonyl)-2,3-dimethylanilino]acetyl]-[(3-methoxyphenyl)methyl]amino]-N-(2-methylpropyl)propanamide
CID 132741962

Frequently Asked Questions

What is the IUPAC name of (2R)-2-[[2-[N-(benzenesulfonyl)-2,3-dimethylanilino]acetyl]-[(3-methoxyphenyl)methyl]amino]-N-cyclopentylpropanamide?
The IUPAC name of (2R)-2-[[2-[N-(benzenesulfonyl)-2,3-dimethylanilino]acetyl]-[(3-methoxyphenyl)methyl]amino]-N-cyclopentylpropanamide (CID 125059044) is (2R)-2-[[2-[N-(benzenesulfonyl)-2,3-dimethylanilino]acetyl]-[(3-methoxyphenyl)methyl]amino]-N-cyclopentylpropanamide.
What is the SMILES notation for (2R)-2-[[2-[N-(benzenesulfonyl)-2,3-dimethylanilino]acetyl]-[(3-methoxyphenyl)methyl]amino]-N-cyclopentylpropanamide?
The canonical SMILES for (2R)-2-[[2-[N-(benzenesulfonyl)-2,3-dimethylanilino]acetyl]-[(3-methoxyphenyl)methyl]amino]-N-cyclopentylpropanamide is COc1cccc(CN(C(=O)CN(c2cccc(C)c2C)S(=O)(=O)c2ccccc2)[C@H](C)C(=O)NC2CCCC2)c1.
What is the InChIKey of (2R)-2-[[2-[N-(benzenesulfonyl)-2,3-dimethylanilino]acetyl]-[(3-methoxyphenyl)methyl]amino]-N-cyclopentylpropanamide?
The InChIKey is PRMWKDNAXFVVEA-RUZDIDTESA-N. The full InChI is InChI=1S/C32H39N3O5S/c1-23-12-10-19-30(24(23)2)35(41(38,39)29-17-6-5-7-18-29)22-31(36)34(21-26-13-11-16-28(20-26)40-4)25(3)32(37)33-27-14-8-9-15-27/h5-7,10-13,16-20,25,27H,8-9,14-15,21-22H2,1-4H3,(H,33,37)/t25-/m1/s1.
What are the key properties of (2R)-2-[[2-[N-(benzenesulfonyl)-2,3-dimethylanilino]acetyl]-[(3-methoxyphenyl)methyl]amino]-N-cyclopentylpropanamide?
(2R)-2-[[2-[N-(benzenesulfonyl)-2,3-dimethylanilino]acetyl]-[(3-methoxyphenyl)methyl]amino]-N-cyclopentylpropanamide 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 (2R)-2-[[2-[N-(benzenesulfonyl)-2,3-dimethylanilino]acetyl]-[(3-methoxyphenyl)methyl]amino]-N-cyclopentylpropanamide is sourced from PubChem (CID 125059044), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).