N-cyclopentyl-2-[[2-(4-ethyl-N-methylsulfonylanilino)acetyl]-[(3-methoxyphenyl)methyl]amino]-3-phenylpropanamide

C33H41N3O5S — CID 133261441

IUPACN-cyclopentyl-2-[[2-(4-ethyl-N-methylsulfonylanilino)acetyl]-[(3-methoxyphenyl)methyl]amino]-3-phenylpropanamide
SMILESCCc1ccc(N(CC(=O)N(Cc2cccc(OC)c2)C(Cc2ccccc2)C(=O)NC2CCCC2)S(C)(=O)=O)cc1
InChIInChI=1S/C33H41N3O5S/c1-4-25-17-19-29(20-18-25)36(42(3,39)40)24-32(37)35(23-27-13-10-16-30(21-27)41-2)31(22-26-11-6-5-7-12-26)33(38)34-28-14-8-9-15-28/h5-7,10-13,16-21,28,31H,4,8-9,14-15,22-24H2,1-3H3,(H,34,38)
InChIKeyGFQXTAOWWKRHQX-UHFFFAOYSA-N
MW591.77 g/mol
LogP4.72
Rot. Bonds13

About N-cyclopentyl-2-[[2-(4-ethyl-N-methylsulfonylanilino)acetyl]-[(3-methoxyphenyl)methyl]amino]-3-phenylpropanamide

N-cyclopentyl-2-[[2-(4-ethyl-N-methylsulfonylanilino)acetyl]-[(3-methoxyphenyl)methyl]amino]-3-phenylpropanamide (PubChem CID 133261441) has the molecular formula C33H41N3O5S and a molecular weight of 591.77 g/mol. Its IUPAC name is N-cyclopentyl-2-[[2-(4-ethyl-N-methylsulfonylanilino)acetyl]-[(3-methoxyphenyl)methyl]amino]-3-phenylpropanamide.

Molecular Properties

Compound NameN-cyclopentyl-2-[[2-(4-ethyl-N-methylsulfonylanilino)acetyl]-[(3-methoxyphenyl)methyl]amino]-3-phenylpropanamide
PubChem CID133261441
Molecular FormulaC33H41N3O5S
Molecular Weight591.77 g/mol
Exact Mass591.28
IUPAC NameN-cyclopentyl-2-[[2-(4-ethyl-N-methylsulfonylanilino)acetyl]-[(3-methoxyphenyl)methyl]amino]-3-phenylpropanamide
SMILESCCc1ccc(N(CC(=O)N(Cc2cccc(OC)c2)C(Cc2ccccc2)C(=O)NC2CCCC2)S(C)(=O)=O)cc1
InChIInChI=1S/C33H41N3O5S/c1-4-25-17-19-29(20-18-25)36(42(3,39)40)24-32(37)35(23-27-13-10-16-30(21-27)41-2)31(22-26-11-6-5-7-12-26)33(38)34-28-14-8-9-15-28/h5-7,10-13,16-21,28,31H,4,8-9,14-15,22-24H2,1-3H3,(H,34,38)
InChIKeyGFQXTAOWWKRHQX-UHFFFAOYSA-N
XLogP4.72
TPSA96.02 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds13
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500591.77
LogP ≤ 54.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

(2S)-2-[[2-[N-(benzenesulfonyl)-4-ethylanilino]acetyl]-[(3-methoxyphenyl)methyl]amino]-N-cyclopentyl-3-phenylpropanamide
CID 100545721
2-[[2-[N-(benzenesulfonyl)-4-ethylanilino]acetyl]-[(3-methoxyphenyl)methyl]amino]-N-cyclopentyl-3-phenylpropanamide
CID 133261435
(2R)-2-[benzyl-[2-(4-ethyl-N-methylsulfonylanilino)acetyl]amino]-N-cyclopentyl-3-phenylpropanamide
CID 125083188
2-[[2-(3-bromo-N-methylsulfonylanilino)acetyl]-[(3-methoxyphenyl)methyl]amino]-N-cyclopentyl-3-phenylpropanamide
CID 133261390
(2S)-2-[(3-bromophenyl)methyl-[2-(4-ethyl-N-methylsulfonylanilino)acetyl]amino]-N-cyclopentyl-3-phenylpropanamide
CID 100520897
2-[(3-bromophenyl)methyl-[2-(4-ethyl-N-methylsulfonylanilino)acetyl]amino]-N-cyclopentyl-3-phenylpropanamide
CID 133249343
N-cyclohexyl-2-[[2-(3,4-dichloro-N-methylsulfonylanilino)acetyl]-[(3-methoxyphenyl)methyl]amino]-3-phenylpropanamide
CID 133212752
2-[[2-(3-chloro-4-methyl-N-methylsulfonylanilino)acetyl]-[(3-methoxyphenyl)methyl]amino]-N-cyclopentyl-3-phenylpropanamide
CID 133261408
2-[[2-[4-(1-adamantyl)-N-methylsulfonylanilino]acetyl]-[(3-methoxyphenyl)methyl]amino]-N-cyclohexyl-3-phenylpropanamide
CID 133212799
(2S)-N-cyclopentyl-2-[[2-(2-ethoxy-N-methylsulfonylanilino)acetyl]-[(3-methoxyphenyl)methyl]amino]-3-phenylpropanamide
CID 100545195
(2R)-N-cyclopentyl-2-[[2-(3-methoxy-N-methylsulfonylanilino)acetyl]-[(3-methylphenyl)methyl]amino]-3-phenylpropanamide
CID 125081720
N-cyclopentyl-2-[(3,4-dichlorophenyl)methyl-[2-(4-ethyl-N-methylsulfonylanilino)acetyl]amino]-3-phenylpropanamide
CID 133251417

Frequently Asked Questions

What is the IUPAC name of N-cyclopentyl-2-[[2-(4-ethyl-N-methylsulfonylanilino)acetyl]-[(3-methoxyphenyl)methyl]amino]-3-phenylpropanamide?
The IUPAC name of N-cyclopentyl-2-[[2-(4-ethyl-N-methylsulfonylanilino)acetyl]-[(3-methoxyphenyl)methyl]amino]-3-phenylpropanamide (CID 133261441) is N-cyclopentyl-2-[[2-(4-ethyl-N-methylsulfonylanilino)acetyl]-[(3-methoxyphenyl)methyl]amino]-3-phenylpropanamide.
What is the SMILES notation for N-cyclopentyl-2-[[2-(4-ethyl-N-methylsulfonylanilino)acetyl]-[(3-methoxyphenyl)methyl]amino]-3-phenylpropanamide?
The canonical SMILES for N-cyclopentyl-2-[[2-(4-ethyl-N-methylsulfonylanilino)acetyl]-[(3-methoxyphenyl)methyl]amino]-3-phenylpropanamide is CCc1ccc(N(CC(=O)N(Cc2cccc(OC)c2)C(Cc2ccccc2)C(=O)NC2CCCC2)S(C)(=O)=O)cc1.
What is the InChIKey of N-cyclopentyl-2-[[2-(4-ethyl-N-methylsulfonylanilino)acetyl]-[(3-methoxyphenyl)methyl]amino]-3-phenylpropanamide?
The InChIKey is GFQXTAOWWKRHQX-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H41N3O5S/c1-4-25-17-19-29(20-18-25)36(42(3,39)40)24-32(37)35(23-27-13-10-16-30(21-27)41-2)31(22-26-11-6-5-7-12-26)33(38)34-28-14-8-9-15-28/h5-7,10-13,16-21,28,31H,4,8-9,14-15,22-24H2,1-3H3,(H,34,38).
What are the key properties of N-cyclopentyl-2-[[2-(4-ethyl-N-methylsulfonylanilino)acetyl]-[(3-methoxyphenyl)methyl]amino]-3-phenylpropanamide?
N-cyclopentyl-2-[[2-(4-ethyl-N-methylsulfonylanilino)acetyl]-[(3-methoxyphenyl)methyl]amino]-3-phenylpropanamide has a molecular weight of 591.77 g/mol, XLogP of 4.72, 13 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-cyclopentyl-2-[[2-(4-ethyl-N-methylsulfonylanilino)acetyl]-[(3-methoxyphenyl)methyl]amino]-3-phenylpropanamide is sourced from PubChem (CID 133261441), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).