2-[benzyl-[2-(N-(3,4-dimethoxyphenyl)sulfonylanilino)acetyl]amino]-N-cyclopentyl-3-phenylpropanamide

C37H41N3O6S — CID 133263518

IUPAC2-[benzyl-[2-(N-(3,4-dimethoxyphenyl)sulfonylanilino)acetyl]amino]-N-cyclopentyl-3-phenylpropanamide
SMILESCOc1ccc(S(=O)(=O)N(CC(=O)N(Cc2ccccc2)C(Cc2ccccc2)C(=O)NC2CCCC2)c2ccccc2)cc1OC
InChIInChI=1S/C37H41N3O6S/c1-45-34-23-22-32(25-35(34)46-2)47(43,44)40(31-20-10-5-11-21-31)27-36(41)39(26-29-16-8-4-9-17-29)33(24-28-14-6-3-7-15-28)37(42)38-30-18-12-13-19-30/h3-11,14-17,20-23,25,30,33H,12-13,18-19,24,26-27H2,1-2H3,(H,38,42)
InChIKeySHSMIZUOUPUOLY-UHFFFAOYSA-N
MW655.82 g/mol
LogP5.60
Rot. Bonds14

About 2-[benzyl-[2-(N-(3,4-dimethoxyphenyl)sulfonylanilino)acetyl]amino]-N-cyclopentyl-3-phenylpropanamide

2-[benzyl-[2-(N-(3,4-dimethoxyphenyl)sulfonylanilino)acetyl]amino]-N-cyclopentyl-3-phenylpropanamide (PubChem CID 133263518) has the molecular formula C37H41N3O6S and a molecular weight of 655.82 g/mol. Its IUPAC name is 2-[benzyl-[2-(N-(3,4-dimethoxyphenyl)sulfonylanilino)acetyl]amino]-N-cyclopentyl-3-phenylpropanamide.

Molecular Properties

Compound Name2-[benzyl-[2-(N-(3,4-dimethoxyphenyl)sulfonylanilino)acetyl]amino]-N-cyclopentyl-3-phenylpropanamide
PubChem CID133263518
Molecular FormulaC37H41N3O6S
Molecular Weight655.82 g/mol
Exact Mass655.27
IUPAC Name2-[benzyl-[2-(N-(3,4-dimethoxyphenyl)sulfonylanilino)acetyl]amino]-N-cyclopentyl-3-phenylpropanamide
SMILESCOc1ccc(S(=O)(=O)N(CC(=O)N(Cc2ccccc2)C(Cc2ccccc2)C(=O)NC2CCCC2)c2ccccc2)cc1OC
InChIInChI=1S/C37H41N3O6S/c1-45-34-23-22-32(25-35(34)46-2)47(43,44)40(31-20-10-5-11-21-31)27-36(41)39(26-29-16-8-4-9-17-29)33(24-28-14-6-3-7-15-28)37(42)38-30-18-12-13-19-30/h3-11,14-17,20-23,25,30,33H,12-13,18-19,24,26-27H2,1-2H3,(H,38,42)
InChIKeySHSMIZUOUPUOLY-UHFFFAOYSA-N
XLogP5.60
TPSA105.25 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds14
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500655.82
LogP ≤ 55.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

(2R)-2-[(4-bromophenyl)methyl-[2-(N-(3,4-dimethoxyphenyl)sulfonylanilino)acetyl]amino]-N-cyclopentyl-3-phenylpropanamide
CID 125103569
(2R)-2-[benzyl-[2-(N-(3,4-dimethoxyphenyl)sulfonyl-4-methylanilino)acetyl]amino]-N-cyclopentyl-3-phenylpropanamide
CID 125092537
N-cyclopentyl-2-[[2-(N-(3,4-dimethoxyphenyl)sulfonylanilino)acetyl]-[(3-methoxyphenyl)methyl]amino]-3-phenylpropanamide
CID 133261457
(2R)-2-[benzyl-[2-(N-(3,4-dimethoxyphenyl)sulfonyl-3,5-dimethylanilino)acetyl]amino]-N-cyclopentyl-3-phenylpropanamide
CID 125092914
(2R)-N-cyclohexyl-2-[[2-(N-(3,4-dimethoxyphenyl)sulfonylanilino)acetyl]-[(3-methoxyphenyl)methyl]amino]-3-phenylpropanamide
CID 125088915
(2S)-2-[benzyl-[2-(N-(3,4-dimethoxyphenyl)sulfonylanilino)acetyl]amino]-N-cyclohexylbutanamide
CID 100525696
(2S)-2-[(3-chlorophenyl)methyl-[2-(N-(3,4-dimethoxyphenyl)sulfonylanilino)acetyl]amino]-N-cyclohexyl-3-phenylpropanamide
CID 100597708
(2R)-N-cyclohexyl-2-[[2-(N-(3,4-dimethoxyphenyl)sulfonylanilino)acetyl]-[(2-methylphenyl)methyl]amino]-3-phenylpropanamide
CID 125080997
(2R)-2-[[2-[N-(benzenesulfonyl)-3,4-dimethoxyanilino]acetyl]-benzylamino]-N-cyclopentyl-3-phenylpropanamide
CID 125095940
(2R)-2-[(2-chlorophenyl)methyl-[2-(N-(3,4-dimethoxyphenyl)sulfonylanilino)acetyl]amino]-N-cyclohexyl-3-phenylpropanamide
CID 125087416
(2R)-N-cyclohexyl-2-[[2-(N-(3,4-dimethoxyphenyl)sulfonylanilino)acetyl]-[(2-fluorophenyl)methyl]amino]-3-phenylpropanamide
CID 125069321
(2S)-2-[[2-(4-chloro-N-(3,4-dimethoxyphenyl)sulfonylanilino)acetyl]-[(3-chlorophenyl)methyl]amino]-N-cyclopentyl-3-phenylpropanamide
CID 100501874

Frequently Asked Questions

What is the IUPAC name of 2-[benzyl-[2-(N-(3,4-dimethoxyphenyl)sulfonylanilino)acetyl]amino]-N-cyclopentyl-3-phenylpropanamide?
The IUPAC name of 2-[benzyl-[2-(N-(3,4-dimethoxyphenyl)sulfonylanilino)acetyl]amino]-N-cyclopentyl-3-phenylpropanamide (CID 133263518) is 2-[benzyl-[2-(N-(3,4-dimethoxyphenyl)sulfonylanilino)acetyl]amino]-N-cyclopentyl-3-phenylpropanamide.
What is the SMILES notation for 2-[benzyl-[2-(N-(3,4-dimethoxyphenyl)sulfonylanilino)acetyl]amino]-N-cyclopentyl-3-phenylpropanamide?
The canonical SMILES for 2-[benzyl-[2-(N-(3,4-dimethoxyphenyl)sulfonylanilino)acetyl]amino]-N-cyclopentyl-3-phenylpropanamide is COc1ccc(S(=O)(=O)N(CC(=O)N(Cc2ccccc2)C(Cc2ccccc2)C(=O)NC2CCCC2)c2ccccc2)cc1OC.
What is the InChIKey of 2-[benzyl-[2-(N-(3,4-dimethoxyphenyl)sulfonylanilino)acetyl]amino]-N-cyclopentyl-3-phenylpropanamide?
The InChIKey is SHSMIZUOUPUOLY-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H41N3O6S/c1-45-34-23-22-32(25-35(34)46-2)47(43,44)40(31-20-10-5-11-21-31)27-36(41)39(26-29-16-8-4-9-17-29)33(24-28-14-6-3-7-15-28)37(42)38-30-18-12-13-19-30/h3-11,14-17,20-23,25,30,33H,12-13,18-19,24,26-27H2,1-2H3,(H,38,42).
What are the key properties of 2-[benzyl-[2-(N-(3,4-dimethoxyphenyl)sulfonylanilino)acetyl]amino]-N-cyclopentyl-3-phenylpropanamide?
2-[benzyl-[2-(N-(3,4-dimethoxyphenyl)sulfonylanilino)acetyl]amino]-N-cyclopentyl-3-phenylpropanamide has a molecular weight of 655.82 g/mol, XLogP of 5.60, 14 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[benzyl-[2-(N-(3,4-dimethoxyphenyl)sulfonylanilino)acetyl]amino]-N-cyclopentyl-3-phenylpropanamide is sourced from PubChem (CID 133263518), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).