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

C38H43N3O6S — CID 125092537

IUPAC(2R)-2-[benzyl-[2-(N-(3,4-dimethoxyphenyl)sulfonyl-4-methylanilino)acetyl]amino]-N-cyclopentyl-3-phenylpropanamide
SMILESCOc1ccc(S(=O)(=O)N(CC(=O)N(Cc2ccccc2)[C@H](Cc2ccccc2)C(=O)NC2CCCC2)c2ccc(C)cc2)cc1OC
InChIInChI=1S/C38H43N3O6S/c1-28-18-20-32(21-19-28)41(48(44,45)33-22-23-35(46-2)36(25-33)47-3)27-37(42)40(26-30-14-8-5-9-15-30)34(24-29-12-6-4-7-13-29)38(43)39-31-16-10-11-17-31/h4-9,12-15,18-23,25,31,34H,10-11,16-17,24,26-27H2,1-3H3,(H,39,43)/t34-/m1/s1
InChIKeyKJIOKEPMFLAUEV-UUWRZZSWSA-N
MW669.84 g/mol
LogP5.91
Rot. Bonds14

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

(2R)-2-[benzyl-[2-(N-(3,4-dimethoxyphenyl)sulfonyl-4-methylanilino)acetyl]amino]-N-cyclopentyl-3-phenylpropanamide (PubChem CID 125092537) has the molecular formula C38H43N3O6S and a molecular weight of 669.84 g/mol. Its IUPAC name is (2R)-2-[benzyl-[2-(N-(3,4-dimethoxyphenyl)sulfonyl-4-methylanilino)acetyl]amino]-N-cyclopentyl-3-phenylpropanamide.

Molecular Properties

Compound Name(2R)-2-[benzyl-[2-(N-(3,4-dimethoxyphenyl)sulfonyl-4-methylanilino)acetyl]amino]-N-cyclopentyl-3-phenylpropanamide
PubChem CID125092537
Molecular FormulaC38H43N3O6S
Molecular Weight669.84 g/mol
Exact Mass669.29
IUPAC Name(2R)-2-[benzyl-[2-(N-(3,4-dimethoxyphenyl)sulfonyl-4-methylanilino)acetyl]amino]-N-cyclopentyl-3-phenylpropanamide
SMILESCOc1ccc(S(=O)(=O)N(CC(=O)N(Cc2ccccc2)[C@H](Cc2ccccc2)C(=O)NC2CCCC2)c2ccc(C)cc2)cc1OC
InChIInChI=1S/C38H43N3O6S/c1-28-18-20-32(21-19-28)41(48(44,45)33-22-23-35(46-2)36(25-33)47-3)27-37(42)40(26-30-14-8-5-9-15-30)34(24-29-12-6-4-7-13-29)38(43)39-31-16-10-11-17-31/h4-9,12-15,18-23,25,31,34H,10-11,16-17,24,26-27H2,1-3H3,(H,39,43)/t34-/m1/s1
InChIKeyKJIOKEPMFLAUEV-UUWRZZSWSA-N
XLogP5.91
TPSA105.25 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds14
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500669.84
LogP ≤ 55.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

2-[benzyl-[2-(N-(3,4-dimethoxyphenyl)sulfonylanilino)acetyl]amino]-N-cyclopentyl-3-phenylpropanamide
CID 133263518
(2R)-N-cyclopentyl-2-[[2-(N-(3,4-dimethoxyphenyl)sulfonyl-4-methylanilino)acetyl]-[(3-methoxyphenyl)methyl]amino]-3-phenylpropanamide
CID 125096766
(2R)-2-[benzyl-[2-(N-(3,4-dimethoxyphenyl)sulfonyl-3,5-dimethylanilino)acetyl]amino]-N-cyclopentyl-3-phenylpropanamide
CID 125092914
N-cyclohexyl-2-[[2-(N-(3,4-dimethoxyphenyl)sulfonyl-4-methylanilino)acetyl]-[(3-methoxyphenyl)methyl]amino]-3-phenylpropanamide
CID 133212753
2-[benzyl-[2-(N-(3,4-dimethoxyphenyl)sulfonyl-4-methylanilino)acetyl]amino]-N-cyclohexylpropanamide
CID 132636911
(2R)-2-[(4-bromophenyl)methyl-[2-(N-(3,4-dimethoxyphenyl)sulfonylanilino)acetyl]amino]-N-cyclopentyl-3-phenylpropanamide
CID 125103569
(2R)-2-[[2-[N-(benzenesulfonyl)-3,4-dimethoxyanilino]acetyl]-benzylamino]-N-cyclopentyl-3-phenylpropanamide
CID 125095940
(2R)-N-cyclopentyl-2-[[2-(N-(3,4-dimethoxyphenyl)sulfonyl-4-ethoxyanilino)acetyl]-[(3-methylphenyl)methyl]amino]-3-phenylpropanamide
CID 125104308
(2R)-N-cyclohexyl-2-[[2-(3,4-dimethoxy-N-(4-methylphenyl)sulfonylanilino)acetyl]-[(3-methoxyphenyl)methyl]amino]-3-phenylpropanamide
CID 125069924
2-[benzyl-[2-(N-(3,4-dimethoxyphenyl)sulfonyl-4-methylanilino)acetyl]amino]-N-methyl-3-phenylpropanamide
CID 132638280
(2R)-N-cyclohexyl-2-[[2-(N-(3,4-dimethoxyphenyl)sulfonylanilino)acetyl]-[(2-methylphenyl)methyl]amino]-3-phenylpropanamide
CID 125080997
N-cyclopentyl-2-[[2-(N-(3,4-dimethoxyphenyl)sulfonylanilino)acetyl]-[(3-methoxyphenyl)methyl]amino]-3-phenylpropanamide
CID 133261457

Frequently Asked Questions

What is the IUPAC name of (2R)-2-[benzyl-[2-(N-(3,4-dimethoxyphenyl)sulfonyl-4-methylanilino)acetyl]amino]-N-cyclopentyl-3-phenylpropanamide?
The IUPAC name of (2R)-2-[benzyl-[2-(N-(3,4-dimethoxyphenyl)sulfonyl-4-methylanilino)acetyl]amino]-N-cyclopentyl-3-phenylpropanamide (CID 125092537) is (2R)-2-[benzyl-[2-(N-(3,4-dimethoxyphenyl)sulfonyl-4-methylanilino)acetyl]amino]-N-cyclopentyl-3-phenylpropanamide.
What is the SMILES notation for (2R)-2-[benzyl-[2-(N-(3,4-dimethoxyphenyl)sulfonyl-4-methylanilino)acetyl]amino]-N-cyclopentyl-3-phenylpropanamide?
The canonical SMILES for (2R)-2-[benzyl-[2-(N-(3,4-dimethoxyphenyl)sulfonyl-4-methylanilino)acetyl]amino]-N-cyclopentyl-3-phenylpropanamide is COc1ccc(S(=O)(=O)N(CC(=O)N(Cc2ccccc2)[C@H](Cc2ccccc2)C(=O)NC2CCCC2)c2ccc(C)cc2)cc1OC.
What is the InChIKey of (2R)-2-[benzyl-[2-(N-(3,4-dimethoxyphenyl)sulfonyl-4-methylanilino)acetyl]amino]-N-cyclopentyl-3-phenylpropanamide?
The InChIKey is KJIOKEPMFLAUEV-UUWRZZSWSA-N. The full InChI is InChI=1S/C38H43N3O6S/c1-28-18-20-32(21-19-28)41(48(44,45)33-22-23-35(46-2)36(25-33)47-3)27-37(42)40(26-30-14-8-5-9-15-30)34(24-29-12-6-4-7-13-29)38(43)39-31-16-10-11-17-31/h4-9,12-15,18-23,25,31,34H,10-11,16-17,24,26-27H2,1-3H3,(H,39,43)/t34-/m1/s1.
What are the key properties of (2R)-2-[benzyl-[2-(N-(3,4-dimethoxyphenyl)sulfonyl-4-methylanilino)acetyl]amino]-N-cyclopentyl-3-phenylpropanamide?
(2R)-2-[benzyl-[2-(N-(3,4-dimethoxyphenyl)sulfonyl-4-methylanilino)acetyl]amino]-N-cyclopentyl-3-phenylpropanamide has a molecular weight of 669.84 g/mol, XLogP of 5.91, 14 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-[benzyl-[2-(N-(3,4-dimethoxyphenyl)sulfonyl-4-methylanilino)acetyl]amino]-N-cyclopentyl-3-phenylpropanamide is sourced from PubChem (CID 125092537), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).