1-ethyl-N-[3-hydroxy-4-[(4-methoxyphenyl)sulfonyl-(2-methylpropyl)amino]-1-phenylbutan-2-yl]cyclopentane-1-carboxamide

C29H42N2O5S — CID 75985346

IUPAC1-ethyl-N-[3-hydroxy-4-[(4-methoxyphenyl)sulfonyl-(2-methylpropyl)amino]-1-phenylbutan-2-yl]cyclopentane-1-carboxamide
SMILESCCC1(C(=O)NC(Cc2ccccc2)C(O)CN(CC(C)C)S(=O)(=O)c2ccc(OC)cc2)CCCC1
InChIInChI=1S/C29H42N2O5S/c1-5-29(17-9-10-18-29)28(33)30-26(19-23-11-7-6-8-12-23)27(32)21-31(20-22(2)3)37(34,35)25-15-13-24(36-4)14-16-25/h6-8,11-16,22,26-27,32H,5,9-10,17-21H2,1-4H3,(H,30,33)
InChIKeySLORLFVYDJHTJA-UHFFFAOYSA-N
MW530.73 g/mol
LogP4.40
Rot. Bonds13

About 1-ethyl-N-[3-hydroxy-4-[(4-methoxyphenyl)sulfonyl-(2-methylpropyl)amino]-1-phenylbutan-2-yl]cyclopentane-1-carboxamide

1-ethyl-N-[3-hydroxy-4-[(4-methoxyphenyl)sulfonyl-(2-methylpropyl)amino]-1-phenylbutan-2-yl]cyclopentane-1-carboxamide (PubChem CID 75985346) has the molecular formula C29H42N2O5S and a molecular weight of 530.73 g/mol. Its IUPAC name is 1-ethyl-N-[3-hydroxy-4-[(4-methoxyphenyl)sulfonyl-(2-methylpropyl)amino]-1-phenylbutan-2-yl]cyclopentane-1-carboxamide.

Molecular Properties

Compound Name1-ethyl-N-[3-hydroxy-4-[(4-methoxyphenyl)sulfonyl-(2-methylpropyl)amino]-1-phenylbutan-2-yl]cyclopentane-1-carboxamide
PubChem CID75985346
Molecular FormulaC29H42N2O5S
Molecular Weight530.73 g/mol
Exact Mass530.28
IUPAC Name1-ethyl-N-[3-hydroxy-4-[(4-methoxyphenyl)sulfonyl-(2-methylpropyl)amino]-1-phenylbutan-2-yl]cyclopentane-1-carboxamide
SMILESCCC1(C(=O)NC(Cc2ccccc2)C(O)CN(CC(C)C)S(=O)(=O)c2ccc(OC)cc2)CCCC1
InChIInChI=1S/C29H42N2O5S/c1-5-29(17-9-10-18-29)28(33)30-26(19-23-11-7-6-8-12-23)27(32)21-31(20-22(2)3)37(34,35)25-15-13-24(36-4)14-16-25/h6-8,11-16,22,26-27,32H,5,9-10,17-21H2,1-4H3,(H,30,33)
InChIKeySLORLFVYDJHTJA-UHFFFAOYSA-N
XLogP4.40
TPSA95.94 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds13
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500530.73
LogP ≤ 54.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

1-ethyl-N-[3-hydroxy-4-[2-methylpropyl-(4-nitrophenyl)sulfonylamino]-1-phenylbutan-2-yl]cyclopentane-1-carboxamide
CID 75985460
(1-ethylcyclopentyl)methyl N-[(2S,3R)-3-hydroxy-4-[(4-methoxyphenyl)sulfonyl-(2-methylpropyl)amino]-1-phenylbutan-2-yl]carbamate
CID 53238692
benzyl N-[3-hydroxy-4-[(4-methoxyphenyl)sulfonyl-(2-methylpropyl)amino]-1-phenylbutan-2-yl]carbamate
CID 23385577
(3S)-4-[[(2R,3S)-3-hydroxy-4-[(4-methoxyphenyl)sulfonyl-(2-methylpropyl)amino]-1-phenylbutan-2-yl]amino]-2,2,3-trimethyl-4-oxobutanoic acid
CID 10053249
methyl 4-[[3-hydroxy-4-[(4-methoxyphenyl)sulfonyl-(2-methylpropyl)amino]-1-phenylbutan-2-yl]amino]-2,2,3-trimethyl-4-oxobutanoate
CID 20723650
3-(4-hydroxy-3-methoxyphenyl)-N-[(2S,3R)-3-hydroxy-4-[(4-methoxyphenyl)sulfonyl-(2-methylpropyl)amino]-1-phenylbutan-2-yl]propanamide
CID 164627367
(1-methanidylpyridin-1-ium-4-yl)methyl N-[(2S)-3-hydroxy-4-[(4-methoxyphenyl)sulfonyl-(2-methylpropyl)amino]-1-phenylbutan-2-yl]carbamate
CID 54029840
N-[(2S)-3-hydroxy-4-[(4-methoxyphenyl)sulfonyl-(2-methylpropyl)amino]-1-phenylbutan-2-yl]-2-(2-methylphenoxy)acetamide
CID 54511026
2-(2,6-dimethylphenoxy)-N-[(2S,3R)-3-hydroxy-4-[(4-methoxyphenyl)sulfonyl-(2-methylpropyl)amino]-1-phenylbutan-2-yl]acetamide
CID 5276500
[(4S)-oxepan-4-yl] N-[(2S,3R)-3-hydroxy-4-[(4-methoxyphenyl)sulfonyl-(2-methylpropyl)amino]-1-phenylbutan-2-yl]carbamate
CID 25023937
benzyl-[(2S)-4-hydroxy-1-[[(2S,3R)-3-hydroxy-4-[(4-methoxyphenyl)sulfonyl-(2-methylpropyl)amino]-1-phenylbutan-2-yl]amino]-1-oxobutan-2-yl]carbamic acid
CID 66891819
(1-oxidopyridin-1-ium-3-yl)methyl N-[(2S)-3-hydroxy-4-[(4-methoxyphenyl)sulfonyl-(2-methylpropyl)amino]-1-phenylbutan-2-yl]carbamate
CID 54539191

Frequently Asked Questions

What is the IUPAC name of 1-ethyl-N-[3-hydroxy-4-[(4-methoxyphenyl)sulfonyl-(2-methylpropyl)amino]-1-phenylbutan-2-yl]cyclopentane-1-carboxamide?
The IUPAC name of 1-ethyl-N-[3-hydroxy-4-[(4-methoxyphenyl)sulfonyl-(2-methylpropyl)amino]-1-phenylbutan-2-yl]cyclopentane-1-carboxamide (CID 75985346) is 1-ethyl-N-[3-hydroxy-4-[(4-methoxyphenyl)sulfonyl-(2-methylpropyl)amino]-1-phenylbutan-2-yl]cyclopentane-1-carboxamide.
What is the SMILES notation for 1-ethyl-N-[3-hydroxy-4-[(4-methoxyphenyl)sulfonyl-(2-methylpropyl)amino]-1-phenylbutan-2-yl]cyclopentane-1-carboxamide?
The canonical SMILES for 1-ethyl-N-[3-hydroxy-4-[(4-methoxyphenyl)sulfonyl-(2-methylpropyl)amino]-1-phenylbutan-2-yl]cyclopentane-1-carboxamide is CCC1(C(=O)NC(Cc2ccccc2)C(O)CN(CC(C)C)S(=O)(=O)c2ccc(OC)cc2)CCCC1.
What is the InChIKey of 1-ethyl-N-[3-hydroxy-4-[(4-methoxyphenyl)sulfonyl-(2-methylpropyl)amino]-1-phenylbutan-2-yl]cyclopentane-1-carboxamide?
The InChIKey is SLORLFVYDJHTJA-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H42N2O5S/c1-5-29(17-9-10-18-29)28(33)30-26(19-23-11-7-6-8-12-23)27(32)21-31(20-22(2)3)37(34,35)25-15-13-24(36-4)14-16-25/h6-8,11-16,22,26-27,32H,5,9-10,17-21H2,1-4H3,(H,30,33).
What are the key properties of 1-ethyl-N-[3-hydroxy-4-[(4-methoxyphenyl)sulfonyl-(2-methylpropyl)amino]-1-phenylbutan-2-yl]cyclopentane-1-carboxamide?
1-ethyl-N-[3-hydroxy-4-[(4-methoxyphenyl)sulfonyl-(2-methylpropyl)amino]-1-phenylbutan-2-yl]cyclopentane-1-carboxamide has a molecular weight of 530.73 g/mol, XLogP of 4.40, 13 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-N-[3-hydroxy-4-[(4-methoxyphenyl)sulfonyl-(2-methylpropyl)amino]-1-phenylbutan-2-yl]cyclopentane-1-carboxamide is sourced from PubChem (CID 75985346), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).