(2S)-2-[[2-(N-(3,4-dimethoxyphenyl)sulfonyl-4-ethoxyanilino)acetyl]-(2-phenylethyl)amino]-N-propan-2-ylpropanamide

C32H41N3O7S — CID 100723526

IUPAC(2S)-2-[[2-(N-(3,4-dimethoxyphenyl)sulfonyl-4-ethoxyanilino)acetyl]-(2-phenylethyl)amino]-N-propan-2-ylpropanamide
SMILESCCOc1ccc(N(CC(=O)N(CCc2ccccc2)[C@@H](C)C(=O)NC(C)C)S(=O)(=O)c2ccc(OC)c(OC)c2)cc1
InChIInChI=1S/C32H41N3O7S/c1-7-42-27-15-13-26(14-16-27)35(43(38,39)28-17-18-29(40-5)30(21-28)41-6)22-31(36)34(24(4)32(37)33-23(2)3)20-19-25-11-9-8-10-12-25/h8-18,21,23-24H,7,19-20,22H2,1-6H3,(H,33,37)/t24-/m0/s1
InChIKeyKYFBZXCTRCJBPH-DEOSSOPVSA-N
MW611.76 g/mol
LogP4.28
Rot. Bonds15

About (2S)-2-[[2-(N-(3,4-dimethoxyphenyl)sulfonyl-4-ethoxyanilino)acetyl]-(2-phenylethyl)amino]-N-propan-2-ylpropanamide

(2S)-2-[[2-(N-(3,4-dimethoxyphenyl)sulfonyl-4-ethoxyanilino)acetyl]-(2-phenylethyl)amino]-N-propan-2-ylpropanamide (PubChem CID 100723526) has the molecular formula C32H41N3O7S and a molecular weight of 611.76 g/mol. Its IUPAC name is (2S)-2-[[2-(N-(3,4-dimethoxyphenyl)sulfonyl-4-ethoxyanilino)acetyl]-(2-phenylethyl)amino]-N-propan-2-ylpropanamide.

Molecular Properties

Compound Name(2S)-2-[[2-(N-(3,4-dimethoxyphenyl)sulfonyl-4-ethoxyanilino)acetyl]-(2-phenylethyl)amino]-N-propan-2-ylpropanamide
PubChem CID100723526
Molecular FormulaC32H41N3O7S
Molecular Weight611.76 g/mol
Exact Mass611.27
IUPAC Name(2S)-2-[[2-(N-(3,4-dimethoxyphenyl)sulfonyl-4-ethoxyanilino)acetyl]-(2-phenylethyl)amino]-N-propan-2-ylpropanamide
SMILESCCOc1ccc(N(CC(=O)N(CCc2ccccc2)[C@@H](C)C(=O)NC(C)C)S(=O)(=O)c2ccc(OC)c(OC)c2)cc1
InChIInChI=1S/C32H41N3O7S/c1-7-42-27-15-13-26(14-16-27)35(43(38,39)28-17-18-29(40-5)30(21-28)41-6)22-31(36)34(24(4)32(37)33-23(2)3)20-19-25-11-9-8-10-12-25/h8-18,21,23-24H,7,19-20,22H2,1-6H3,(H,33,37)/t24-/m0/s1
InChIKeyKYFBZXCTRCJBPH-DEOSSOPVSA-N
XLogP4.28
TPSA114.48 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds15
Heavy Atoms43
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500611.76
LogP ≤ 54.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

(2S)-N-[(2S)-butan-2-yl]-2-[[2-(N-(3,4-dimethoxyphenyl)sulfonyl-4-ethoxyanilino)acetyl]-(2-phenylethyl)amino]propanamide
CID 100632248
N-butyl-2-[[2-(N-(3,4-dimethoxyphenyl)sulfonyl-4-ethoxyanilino)acetyl]-(2-phenylethyl)amino]propanamide
CID 132754913
(2R)-N-cyclohexyl-2-[[2-(N-(3,4-dimethoxyphenyl)sulfonyl-4-ethoxyanilino)acetyl]-(2-phenylethyl)amino]propanamide
CID 125061860
(2R)-2-[[2-(4-ethoxy-N-(4-fluorophenyl)sulfonylanilino)acetyl]-(2-phenylethyl)amino]-N-propan-2-ylpropanamide
CID 125051123
(2S)-2-[[2-(N-(3,4-dimethoxyphenyl)sulfonyl-4-ethoxyanilino)acetyl]-(2-phenylethyl)amino]-N-propylbutanamide
CID 100632515
2-[[2-(3,4-dimethoxy-N-(4-methylphenyl)sulfonylanilino)acetyl]-(2-phenylethyl)amino]-N-propan-2-ylpropanamide
CID 132692955
(2S)-2-[[2-(3,4-dimethoxy-N-(4-methylphenyl)sulfonylanilino)acetyl]-(2-phenylethyl)amino]-N-propan-2-ylpropanamide
CID 100722459
(2R)-2-[[2-(4-ethoxy-N-(4-methylsulfanylphenyl)sulfonylanilino)acetyl]-(2-phenylethyl)amino]-N-propan-2-ylpropanamide
CID 125055474
(2S)-2-[[2-(N-(3,4-dimethoxyphenyl)sulfonylanilino)acetyl]-(2-phenylethyl)amino]-N-propylpropanamide
CID 100533499
(2R)-2-[[2-(N-(3,4-dimethoxyphenyl)sulfonylanilino)acetyl]-(2-phenylethyl)amino]-N-propylpropanamide
CID 100533490
(2R)-2-[[2-(N-(3,4-dimethoxyphenyl)sulfonyl-4-ethoxyanilino)acetyl]-[(4-methylphenyl)methyl]amino]-N-propan-2-ylpropanamide
CID 125046764
(2R)-2-[[2-(N-(3,4-dimethoxyphenyl)sulfonyl-4-methylanilino)acetyl]-(2-phenylethyl)amino]-N-propylpropanamide
CID 100532727

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[2-(N-(3,4-dimethoxyphenyl)sulfonyl-4-ethoxyanilino)acetyl]-(2-phenylethyl)amino]-N-propan-2-ylpropanamide?
The IUPAC name of (2S)-2-[[2-(N-(3,4-dimethoxyphenyl)sulfonyl-4-ethoxyanilino)acetyl]-(2-phenylethyl)amino]-N-propan-2-ylpropanamide (CID 100723526) is (2S)-2-[[2-(N-(3,4-dimethoxyphenyl)sulfonyl-4-ethoxyanilino)acetyl]-(2-phenylethyl)amino]-N-propan-2-ylpropanamide.
What is the SMILES notation for (2S)-2-[[2-(N-(3,4-dimethoxyphenyl)sulfonyl-4-ethoxyanilino)acetyl]-(2-phenylethyl)amino]-N-propan-2-ylpropanamide?
The canonical SMILES for (2S)-2-[[2-(N-(3,4-dimethoxyphenyl)sulfonyl-4-ethoxyanilino)acetyl]-(2-phenylethyl)amino]-N-propan-2-ylpropanamide is CCOc1ccc(N(CC(=O)N(CCc2ccccc2)[C@@H](C)C(=O)NC(C)C)S(=O)(=O)c2ccc(OC)c(OC)c2)cc1.
What is the InChIKey of (2S)-2-[[2-(N-(3,4-dimethoxyphenyl)sulfonyl-4-ethoxyanilino)acetyl]-(2-phenylethyl)amino]-N-propan-2-ylpropanamide?
The InChIKey is KYFBZXCTRCJBPH-DEOSSOPVSA-N. The full InChI is InChI=1S/C32H41N3O7S/c1-7-42-27-15-13-26(14-16-27)35(43(38,39)28-17-18-29(40-5)30(21-28)41-6)22-31(36)34(24(4)32(37)33-23(2)3)20-19-25-11-9-8-10-12-25/h8-18,21,23-24H,7,19-20,22H2,1-6H3,(H,33,37)/t24-/m0/s1.
What are the key properties of (2S)-2-[[2-(N-(3,4-dimethoxyphenyl)sulfonyl-4-ethoxyanilino)acetyl]-(2-phenylethyl)amino]-N-propan-2-ylpropanamide?
(2S)-2-[[2-(N-(3,4-dimethoxyphenyl)sulfonyl-4-ethoxyanilino)acetyl]-(2-phenylethyl)amino]-N-propan-2-ylpropanamide has a molecular weight of 611.76 g/mol, XLogP of 4.28, 15 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[2-(N-(3,4-dimethoxyphenyl)sulfonyl-4-ethoxyanilino)acetyl]-(2-phenylethyl)amino]-N-propan-2-ylpropanamide is sourced from PubChem (CID 100723526), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).