(2R)-2-[benzyl-[2-(N-(3,4-dimethoxyphenyl)sulfonyl-2,5-dimethoxyanilino)acetyl]amino]-N-cyclopentylpropanamide

C33H41N3O8S — CID 125057388

IUPAC(2R)-2-[benzyl-[2-(N-(3,4-dimethoxyphenyl)sulfonyl-2,5-dimethoxyanilino)acetyl]amino]-N-cyclopentylpropanamide
SMILESCOc1ccc(OC)c(N(CC(=O)N(Cc2ccccc2)[C@H](C)C(=O)NC2CCCC2)S(=O)(=O)c2ccc(OC)c(OC)c2)c1
InChIInChI=1S/C33H41N3O8S/c1-23(33(38)34-25-13-9-10-14-25)35(21-24-11-7-6-8-12-24)32(37)22-36(28-19-26(41-2)15-17-29(28)42-3)45(39,40)27-16-18-30(43-4)31(20-27)44-5/h6-8,11-12,15-20,23,25H,9-10,13-14,21-22H2,1-5H3,(H,34,38)/t23-/m1/s1
InChIKeyNUKNDZCGBRCIKH-HSZRJFAPSA-N
MW639.77 g/mol
LogP4.39
Rot. Bonds14

About (2R)-2-[benzyl-[2-(N-(3,4-dimethoxyphenyl)sulfonyl-2,5-dimethoxyanilino)acetyl]amino]-N-cyclopentylpropanamide

(2R)-2-[benzyl-[2-(N-(3,4-dimethoxyphenyl)sulfonyl-2,5-dimethoxyanilino)acetyl]amino]-N-cyclopentylpropanamide (PubChem CID 125057388) has the molecular formula C33H41N3O8S and a molecular weight of 639.77 g/mol. Its IUPAC name is (2R)-2-[benzyl-[2-(N-(3,4-dimethoxyphenyl)sulfonyl-2,5-dimethoxyanilino)acetyl]amino]-N-cyclopentylpropanamide.

Molecular Properties

Compound Name(2R)-2-[benzyl-[2-(N-(3,4-dimethoxyphenyl)sulfonyl-2,5-dimethoxyanilino)acetyl]amino]-N-cyclopentylpropanamide
PubChem CID125057388
Molecular FormulaC33H41N3O8S
Molecular Weight639.77 g/mol
Exact Mass639.26
IUPAC Name(2R)-2-[benzyl-[2-(N-(3,4-dimethoxyphenyl)sulfonyl-2,5-dimethoxyanilino)acetyl]amino]-N-cyclopentylpropanamide
SMILESCOc1ccc(OC)c(N(CC(=O)N(Cc2ccccc2)[C@H](C)C(=O)NC2CCCC2)S(=O)(=O)c2ccc(OC)c(OC)c2)c1
InChIInChI=1S/C33H41N3O8S/c1-23(33(38)34-25-13-9-10-14-25)35(21-24-11-7-6-8-12-24)32(37)22-36(28-19-26(41-2)15-17-29(28)42-3)45(39,40)27-16-18-30(43-4)31(20-27)44-5/h6-8,11-12,15-20,23,25H,9-10,13-14,21-22H2,1-5H3,(H,34,38)/t23-/m1/s1
InChIKeyNUKNDZCGBRCIKH-HSZRJFAPSA-N
XLogP4.39
TPSA123.71 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds14
Heavy Atoms45
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500639.77
LogP ≤ 54.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Related Compounds

(2R)-N-cyclopentyl-2-[[2-(N-(3,4-dimethoxyphenyl)sulfonyl-2,5-dimethoxyanilino)acetyl]-[(3-methoxyphenyl)methyl]amino]propanamide
CID 125054780
(2R)-N-cyclohexyl-2-[[2-(N-(3,4-dimethoxyphenyl)sulfonyl-2,5-dimethoxyanilino)acetyl]-[(2-methylphenyl)methyl]amino]propanamide
CID 125056754
(2R)-2-[benzyl-[2-(N-(3,4-dimethoxyphenyl)sulfonyl-2,5-dimethoxyanilino)acetyl]amino]-N-methylpropanamide
CID 100564905
(2R)-2-[(2-chlorophenyl)methyl-[2-(N-(3,4-dimethoxyphenyl)sulfonyl-2,5-dimethoxyanilino)acetyl]amino]-N-cyclohexylpropanamide
CID 125062072
(2S)-N-cyclohexyl-2-[[2-(N-(3,4-dimethoxyphenyl)sulfonyl-2,5-dimethoxyanilino)acetyl]-[(2-fluorophenyl)methyl]amino]propanamide
CID 100556982
N-cyclohexyl-2-[[2-(2,5-dimethoxy-N-(4-methylphenyl)sulfonylanilino)acetyl]-[(4-methylphenyl)methyl]amino]propanamide
CID 132639438
(2R)-N-cyclohexyl-2-[[2-(2,5-dimethoxy-N-(4-methylphenyl)sulfonylanilino)acetyl]-[(4-methoxyphenyl)methyl]amino]propanamide
CID 125053840
2-[[2-[N-(benzenesulfonyl)-2,5-dimethoxyanilino]acetyl]-benzylamino]-N-cyclopentyl-3-phenylpropanamide
CID 133196543
(2R)-N-cyclohexyl-2-[[2-(2,5-dimethoxy-N-(4-methylphenyl)sulfonylanilino)acetyl]-[(3-methoxyphenyl)methyl]amino]propanamide
CID 125057917
N-cyclopentyl-2-[[2-(N-(3,4-dimethoxyphenyl)sulfonyl-2,5-dimethoxyanilino)acetyl]-[(2-methylphenyl)methyl]amino]-3-phenylpropanamide
CID 133263864
2-[benzyl-[2-(2-methoxy-5-methyl-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]-N-cyclohexylpropanamide
CID 132633963
(2S)-N-cyclohexyl-2-[[2-(2-methoxy-N-(4-methoxyphenyl)sulfonylanilino)acetyl]-[(4-methoxyphenyl)methyl]amino]propanamide
CID 100514155

Frequently Asked Questions

What is the IUPAC name of (2R)-2-[benzyl-[2-(N-(3,4-dimethoxyphenyl)sulfonyl-2,5-dimethoxyanilino)acetyl]amino]-N-cyclopentylpropanamide?
The IUPAC name of (2R)-2-[benzyl-[2-(N-(3,4-dimethoxyphenyl)sulfonyl-2,5-dimethoxyanilino)acetyl]amino]-N-cyclopentylpropanamide (CID 125057388) is (2R)-2-[benzyl-[2-(N-(3,4-dimethoxyphenyl)sulfonyl-2,5-dimethoxyanilino)acetyl]amino]-N-cyclopentylpropanamide.
What is the SMILES notation for (2R)-2-[benzyl-[2-(N-(3,4-dimethoxyphenyl)sulfonyl-2,5-dimethoxyanilino)acetyl]amino]-N-cyclopentylpropanamide?
The canonical SMILES for (2R)-2-[benzyl-[2-(N-(3,4-dimethoxyphenyl)sulfonyl-2,5-dimethoxyanilino)acetyl]amino]-N-cyclopentylpropanamide is COc1ccc(OC)c(N(CC(=O)N(Cc2ccccc2)[C@H](C)C(=O)NC2CCCC2)S(=O)(=O)c2ccc(OC)c(OC)c2)c1.
What is the InChIKey of (2R)-2-[benzyl-[2-(N-(3,4-dimethoxyphenyl)sulfonyl-2,5-dimethoxyanilino)acetyl]amino]-N-cyclopentylpropanamide?
The InChIKey is NUKNDZCGBRCIKH-HSZRJFAPSA-N. The full InChI is InChI=1S/C33H41N3O8S/c1-23(33(38)34-25-13-9-10-14-25)35(21-24-11-7-6-8-12-24)32(37)22-36(28-19-26(41-2)15-17-29(28)42-3)45(39,40)27-16-18-30(43-4)31(20-27)44-5/h6-8,11-12,15-20,23,25H,9-10,13-14,21-22H2,1-5H3,(H,34,38)/t23-/m1/s1.
What are the key properties of (2R)-2-[benzyl-[2-(N-(3,4-dimethoxyphenyl)sulfonyl-2,5-dimethoxyanilino)acetyl]amino]-N-cyclopentylpropanamide?
(2R)-2-[benzyl-[2-(N-(3,4-dimethoxyphenyl)sulfonyl-2,5-dimethoxyanilino)acetyl]amino]-N-cyclopentylpropanamide has a molecular weight of 639.77 g/mol, XLogP of 4.39, 14 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-[benzyl-[2-(N-(3,4-dimethoxyphenyl)sulfonyl-2,5-dimethoxyanilino)acetyl]amino]-N-cyclopentylpropanamide is sourced from PubChem (CID 125057388), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).