(2R)-N-tert-butyl-2-[(2-chlorophenyl)methyl-[2-(N-(3,4-dimethoxyphenyl)sulfonyl-4-ethoxyanilino)acetyl]amino]propanamide

C32H40ClN3O7S — CID 125103862

IUPAC(2R)-N-tert-butyl-2-[(2-chlorophenyl)methyl-[2-(N-(3,4-dimethoxyphenyl)sulfonyl-4-ethoxyanilino)acetyl]amino]propanamide
SMILESCCOc1ccc(N(CC(=O)N(Cc2ccccc2Cl)[C@H](C)C(=O)NC(C)(C)C)S(=O)(=O)c2ccc(OC)c(OC)c2)cc1
InChIInChI=1S/C32H40ClN3O7S/c1-8-43-25-15-13-24(14-16-25)36(44(39,40)26-17-18-28(41-6)29(19-26)42-7)21-30(37)35(20-23-11-9-10-12-27(23)33)22(2)31(38)34-32(3,4)5/h9-19,22H,8,20-21H2,1-7H3,(H,34,38)/t22-/m1/s1
InChIKeyXIJADGZPNGTEMY-JOCHJYFZSA-N
MW646.21 g/mol
LogP5.28
Rot. Bonds13

About (2R)-N-tert-butyl-2-[(2-chlorophenyl)methyl-[2-(N-(3,4-dimethoxyphenyl)sulfonyl-4-ethoxyanilino)acetyl]amino]propanamide

(2R)-N-tert-butyl-2-[(2-chlorophenyl)methyl-[2-(N-(3,4-dimethoxyphenyl)sulfonyl-4-ethoxyanilino)acetyl]amino]propanamide (PubChem CID 125103862) has the molecular formula C32H40ClN3O7S and a molecular weight of 646.21 g/mol. Its IUPAC name is (2R)-N-tert-butyl-2-[(2-chlorophenyl)methyl-[2-(N-(3,4-dimethoxyphenyl)sulfonyl-4-ethoxyanilino)acetyl]amino]propanamide.

Molecular Properties

Compound Name(2R)-N-tert-butyl-2-[(2-chlorophenyl)methyl-[2-(N-(3,4-dimethoxyphenyl)sulfonyl-4-ethoxyanilino)acetyl]amino]propanamide
PubChem CID125103862
Molecular FormulaC32H40ClN3O7S
Molecular Weight646.21 g/mol
Exact Mass645.23
IUPAC Name(2R)-N-tert-butyl-2-[(2-chlorophenyl)methyl-[2-(N-(3,4-dimethoxyphenyl)sulfonyl-4-ethoxyanilino)acetyl]amino]propanamide
SMILESCCOc1ccc(N(CC(=O)N(Cc2ccccc2Cl)[C@H](C)C(=O)NC(C)(C)C)S(=O)(=O)c2ccc(OC)c(OC)c2)cc1
InChIInChI=1S/C32H40ClN3O7S/c1-8-43-25-15-13-24(14-16-25)36(44(39,40)26-17-18-28(41-6)29(19-26)42-7)21-30(37)35(20-23-11-9-10-12-27(23)33)22(2)31(38)34-32(3,4)5/h9-19,22H,8,20-21H2,1-7H3,(H,34,38)/t22-/m1/s1
InChIKeyXIJADGZPNGTEMY-JOCHJYFZSA-N
XLogP5.28
TPSA114.48 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds13
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500646.21
LogP ≤ 55.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

N-tert-butyl-2-[[2-(4-chloro-N-(3,4-dimethoxyphenyl)sulfonylanilino)acetyl]-[(2-chlorophenyl)methyl]amino]propanamide
CID 132756147
(2R)-N-tert-butyl-2-[(2-chlorophenyl)methyl-[2-(4-ethoxy-N-(4-fluorophenyl)sulfonylanilino)acetyl]amino]propanamide
CID 125095427
(2R)-N-tert-butyl-2-[[2-(4-chloro-N-(3,4-dimethoxyphenyl)sulfonylanilino)acetyl]-[(2-fluorophenyl)methyl]amino]propanamide
CID 125108057
N-tert-butyl-2-[(2,4-dichlorophenyl)methyl-[2-(N-(3,4-dimethoxyphenyl)sulfonyl-4-ethoxyanilino)acetyl]amino]butanamide
CID 132759327
N-tert-butyl-2-[(2-chlorophenyl)methyl-[2-(N-(4-methoxyphenyl)sulfonylanilino)acetyl]amino]propanamide
CID 132743987
N-tert-butyl-2-[(2-chlorophenyl)methyl-[2-(4-methoxy-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]propanamide
CID 132747484
(2R)-2-[(2,4-dichlorophenyl)methyl-[2-(N-(3,4-dimethoxyphenyl)sulfonyl-4-ethoxyanilino)acetyl]amino]-N-propan-2-ylpropanamide
CID 125055067
(2R)-N-tert-butyl-2-[[2-(N-(4-chlorophenyl)sulfonyl-4-ethoxyanilino)acetyl]-[(2,4-dichlorophenyl)methyl]amino]propanamide
CID 125057759
(2S)-2-[[2-(4-chloro-N-(3,4-dimethoxyphenyl)sulfonylanilino)acetyl]-[(2-chlorophenyl)methyl]amino]-N-propan-2-ylpropanamide
CID 100673511
(2R)-N-tert-butyl-2-[[2-(N-(3,4-dimethoxyphenyl)sulfonylanilino)acetyl]-[(2-methylphenyl)methyl]amino]propanamide
CID 125097773
2-[(2-chlorophenyl)methyl-[2-(N-(3,4-dimethoxyphenyl)sulfonylanilino)acetyl]amino]-N-propan-2-ylpropanamide
CID 132693859
(2R)-N-tert-butyl-2-[(2-chlorophenyl)methyl-[2-(3,4-dimethoxy-N-methylsulfonylanilino)acetyl]amino]propanamide
CID 125090199

Frequently Asked Questions

What is the IUPAC name of (2R)-N-tert-butyl-2-[(2-chlorophenyl)methyl-[2-(N-(3,4-dimethoxyphenyl)sulfonyl-4-ethoxyanilino)acetyl]amino]propanamide?
The IUPAC name of (2R)-N-tert-butyl-2-[(2-chlorophenyl)methyl-[2-(N-(3,4-dimethoxyphenyl)sulfonyl-4-ethoxyanilino)acetyl]amino]propanamide (CID 125103862) is (2R)-N-tert-butyl-2-[(2-chlorophenyl)methyl-[2-(N-(3,4-dimethoxyphenyl)sulfonyl-4-ethoxyanilino)acetyl]amino]propanamide.
What is the SMILES notation for (2R)-N-tert-butyl-2-[(2-chlorophenyl)methyl-[2-(N-(3,4-dimethoxyphenyl)sulfonyl-4-ethoxyanilino)acetyl]amino]propanamide?
The canonical SMILES for (2R)-N-tert-butyl-2-[(2-chlorophenyl)methyl-[2-(N-(3,4-dimethoxyphenyl)sulfonyl-4-ethoxyanilino)acetyl]amino]propanamide is CCOc1ccc(N(CC(=O)N(Cc2ccccc2Cl)[C@H](C)C(=O)NC(C)(C)C)S(=O)(=O)c2ccc(OC)c(OC)c2)cc1.
What is the InChIKey of (2R)-N-tert-butyl-2-[(2-chlorophenyl)methyl-[2-(N-(3,4-dimethoxyphenyl)sulfonyl-4-ethoxyanilino)acetyl]amino]propanamide?
The InChIKey is XIJADGZPNGTEMY-JOCHJYFZSA-N. The full InChI is InChI=1S/C32H40ClN3O7S/c1-8-43-25-15-13-24(14-16-25)36(44(39,40)26-17-18-28(41-6)29(19-26)42-7)21-30(37)35(20-23-11-9-10-12-27(23)33)22(2)31(38)34-32(3,4)5/h9-19,22H,8,20-21H2,1-7H3,(H,34,38)/t22-/m1/s1.
What are the key properties of (2R)-N-tert-butyl-2-[(2-chlorophenyl)methyl-[2-(N-(3,4-dimethoxyphenyl)sulfonyl-4-ethoxyanilino)acetyl]amino]propanamide?
(2R)-N-tert-butyl-2-[(2-chlorophenyl)methyl-[2-(N-(3,4-dimethoxyphenyl)sulfonyl-4-ethoxyanilino)acetyl]amino]propanamide has a molecular weight of 646.21 g/mol, XLogP of 5.28, 13 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-N-tert-butyl-2-[(2-chlorophenyl)methyl-[2-(N-(3,4-dimethoxyphenyl)sulfonyl-4-ethoxyanilino)acetyl]amino]propanamide is sourced from PubChem (CID 125103862), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).