(2S)-2-[[2-[N-(benzenesulfonyl)-4-ethylanilino]acetyl]-[(3-methoxyphenyl)methyl]amino]-N-cyclopentyl-3-phenylpropanamide

C38H43N3O5S — CID 100545721

IUPAC(2S)-2-[[2-[N-(benzenesulfonyl)-4-ethylanilino]acetyl]-[(3-methoxyphenyl)methyl]amino]-N-cyclopentyl-3-phenylpropanamide
SMILESCCc1ccc(N(CC(=O)N(Cc2cccc(OC)c2)[C@@H](Cc2ccccc2)C(=O)NC2CCCC2)S(=O)(=O)c2ccccc2)cc1
InChIInChI=1S/C38H43N3O5S/c1-3-29-21-23-33(24-22-29)41(47(44,45)35-19-8-5-9-20-35)28-37(42)40(27-31-15-12-18-34(25-31)46-2)36(26-30-13-6-4-7-14-30)38(43)39-32-16-10-11-17-32/h4-9,12-15,18-25,32,36H,3,10-11,16-17,26-28H2,1-2H3,(H,39,43)/t36-/m0/s1
InChIKeyYJADAJVICMQJST-BHVANESWSA-N
MW653.85 g/mol
LogP6.15
Rot. Bonds14

About (2S)-2-[[2-[N-(benzenesulfonyl)-4-ethylanilino]acetyl]-[(3-methoxyphenyl)methyl]amino]-N-cyclopentyl-3-phenylpropanamide

(2S)-2-[[2-[N-(benzenesulfonyl)-4-ethylanilino]acetyl]-[(3-methoxyphenyl)methyl]amino]-N-cyclopentyl-3-phenylpropanamide (PubChem CID 100545721) has the molecular formula C38H43N3O5S and a molecular weight of 653.85 g/mol. Its IUPAC name is (2S)-2-[[2-[N-(benzenesulfonyl)-4-ethylanilino]acetyl]-[(3-methoxyphenyl)methyl]amino]-N-cyclopentyl-3-phenylpropanamide.

Molecular Properties

Compound Name(2S)-2-[[2-[N-(benzenesulfonyl)-4-ethylanilino]acetyl]-[(3-methoxyphenyl)methyl]amino]-N-cyclopentyl-3-phenylpropanamide
PubChem CID100545721
Molecular FormulaC38H43N3O5S
Molecular Weight653.85 g/mol
Exact Mass653.29
IUPAC Name(2S)-2-[[2-[N-(benzenesulfonyl)-4-ethylanilino]acetyl]-[(3-methoxyphenyl)methyl]amino]-N-cyclopentyl-3-phenylpropanamide
SMILESCCc1ccc(N(CC(=O)N(Cc2cccc(OC)c2)[C@@H](Cc2ccccc2)C(=O)NC2CCCC2)S(=O)(=O)c2ccccc2)cc1
InChIInChI=1S/C38H43N3O5S/c1-3-29-21-23-33(24-22-29)41(47(44,45)35-19-8-5-9-20-35)28-37(42)40(27-31-15-12-18-34(25-31)46-2)36(26-30-13-6-4-7-14-30)38(43)39-32-16-10-11-17-32/h4-9,12-15,18-25,32,36H,3,10-11,16-17,26-28H2,1-2H3,(H,39,43)/t36-/m0/s1
InChIKeyYJADAJVICMQJST-BHVANESWSA-N
XLogP6.15
TPSA96.02 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds14
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500653.85
LogP ≤ 56.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

2-[[2-[N-(benzenesulfonyl)-4-ethylanilino]acetyl]-[(3-methoxyphenyl)methyl]amino]-N-cyclopentyl-3-phenylpropanamide
CID 133261435
N-cyclopentyl-2-[[2-(4-ethyl-N-methylsulfonylanilino)acetyl]-[(3-methoxyphenyl)methyl]amino]-3-phenylpropanamide
CID 133261441
2-[[2-[N-(benzenesulfonyl)-4-ethylanilino]acetyl]-[(3-methoxyphenyl)methyl]amino]-N-cyclohexylpropanamide
CID 132634017
2-[[2-[N-(benzenesulfonyl)-4-phenoxyanilino]acetyl]-[(3-methoxyphenyl)methyl]amino]-N-cyclohexyl-3-phenylpropanamide
CID 133212860
(2R)-2-[[2-[N-(benzenesulfonyl)-3-methoxyanilino]acetyl]-[(3-methoxyphenyl)methyl]amino]-N-cyclopentyl-3-phenylpropanamide
CID 125099470
2-[[2-[N-(benzenesulfonyl)-3,4-dimethylanilino]acetyl]-[(3-methoxyphenyl)methyl]amino]-N-cyclohexyl-3-phenylpropanamide
CID 133212639
N-cyclopentyl-2-[[2-(4-methoxy-N-(4-methylphenyl)sulfonylanilino)acetyl]-[(3-methoxyphenyl)methyl]amino]-3-phenylpropanamide
CID 133261359
(2R)-2-[[2-[N-(benzenesulfonyl)-3,5-dimethylanilino]acetyl]-[(3-methoxyphenyl)methyl]amino]-N-cyclopentyl-3-phenylpropanamide
CID 125105018
(2S)-2-[[2-(4-chloro-N-(4-methoxyphenyl)sulfonylanilino)acetyl]-[(3-methoxyphenyl)methyl]amino]-N-cyclopentyl-3-phenylpropanamide
CID 100545684
N-cyclohexyl-2-[(3-methoxyphenyl)methyl-[2-(N-(4-methoxyphenyl)sulfonyl-4-methylanilino)acetyl]amino]-3-phenylpropanamide
CID 133212764
(2R)-2-[[2-(N-(4-chlorophenyl)sulfonylanilino)acetyl]-[(3-methoxyphenyl)methyl]amino]-N-cyclopentyl-3-phenylpropanamide
CID 125093997
(2S)-2-[[2-[N-(benzenesulfonyl)-4-ethylanilino]acetyl]-[(3-methylphenyl)methyl]amino]-N-cyclohexyl-3-phenylpropanamide
CID 100583191

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[2-[N-(benzenesulfonyl)-4-ethylanilino]acetyl]-[(3-methoxyphenyl)methyl]amino]-N-cyclopentyl-3-phenylpropanamide?
The IUPAC name of (2S)-2-[[2-[N-(benzenesulfonyl)-4-ethylanilino]acetyl]-[(3-methoxyphenyl)methyl]amino]-N-cyclopentyl-3-phenylpropanamide (CID 100545721) is (2S)-2-[[2-[N-(benzenesulfonyl)-4-ethylanilino]acetyl]-[(3-methoxyphenyl)methyl]amino]-N-cyclopentyl-3-phenylpropanamide.
What is the SMILES notation for (2S)-2-[[2-[N-(benzenesulfonyl)-4-ethylanilino]acetyl]-[(3-methoxyphenyl)methyl]amino]-N-cyclopentyl-3-phenylpropanamide?
The canonical SMILES for (2S)-2-[[2-[N-(benzenesulfonyl)-4-ethylanilino]acetyl]-[(3-methoxyphenyl)methyl]amino]-N-cyclopentyl-3-phenylpropanamide is CCc1ccc(N(CC(=O)N(Cc2cccc(OC)c2)[C@@H](Cc2ccccc2)C(=O)NC2CCCC2)S(=O)(=O)c2ccccc2)cc1.
What is the InChIKey of (2S)-2-[[2-[N-(benzenesulfonyl)-4-ethylanilino]acetyl]-[(3-methoxyphenyl)methyl]amino]-N-cyclopentyl-3-phenylpropanamide?
The InChIKey is YJADAJVICMQJST-BHVANESWSA-N. The full InChI is InChI=1S/C38H43N3O5S/c1-3-29-21-23-33(24-22-29)41(47(44,45)35-19-8-5-9-20-35)28-37(42)40(27-31-15-12-18-34(25-31)46-2)36(26-30-13-6-4-7-14-30)38(43)39-32-16-10-11-17-32/h4-9,12-15,18-25,32,36H,3,10-11,16-17,26-28H2,1-2H3,(H,39,43)/t36-/m0/s1.
What are the key properties of (2S)-2-[[2-[N-(benzenesulfonyl)-4-ethylanilino]acetyl]-[(3-methoxyphenyl)methyl]amino]-N-cyclopentyl-3-phenylpropanamide?
(2S)-2-[[2-[N-(benzenesulfonyl)-4-ethylanilino]acetyl]-[(3-methoxyphenyl)methyl]amino]-N-cyclopentyl-3-phenylpropanamide has a molecular weight of 653.85 g/mol, XLogP of 6.15, 14 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[2-[N-(benzenesulfonyl)-4-ethylanilino]acetyl]-[(3-methoxyphenyl)methyl]amino]-N-cyclopentyl-3-phenylpropanamide is sourced from PubChem (CID 100545721), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).