(2R)-N-tert-butyl-2-[(2,4-dichlorophenyl)methyl-[2-(4-methyl-N-(4-methylsulfanylphenyl)sulfonylanilino)acetyl]amino]propanamide

C30H35Cl2N3O4S2 — CID 125061723

IUPAC(2R)-N-tert-butyl-2-[(2,4-dichlorophenyl)methyl-[2-(4-methyl-N-(4-methylsulfanylphenyl)sulfonylanilino)acetyl]amino]propanamide
SMILESCSc1ccc(S(=O)(=O)N(CC(=O)N(Cc2ccc(Cl)cc2Cl)[C@H](C)C(=O)NC(C)(C)C)c2ccc(C)cc2)cc1
InChIInChI=1S/C30H35Cl2N3O4S2/c1-20-7-11-24(12-8-20)35(41(38,39)26-15-13-25(40-6)14-16-26)19-28(36)34(21(2)29(37)33-30(3,4)5)18-22-9-10-23(31)17-27(22)32/h7-17,21H,18-19H2,1-6H3,(H,33,37)/t21-/m1/s1
InChIKeyYIMBJGZJCQHSSD-OAQYLSRUSA-N
MW636.67 g/mol
LogP6.55
Rot. Bonds10

About (2R)-N-tert-butyl-2-[(2,4-dichlorophenyl)methyl-[2-(4-methyl-N-(4-methylsulfanylphenyl)sulfonylanilino)acetyl]amino]propanamide

(2R)-N-tert-butyl-2-[(2,4-dichlorophenyl)methyl-[2-(4-methyl-N-(4-methylsulfanylphenyl)sulfonylanilino)acetyl]amino]propanamide (PubChem CID 125061723) has the molecular formula C30H35Cl2N3O4S2 and a molecular weight of 636.67 g/mol. Its IUPAC name is (2R)-N-tert-butyl-2-[(2,4-dichlorophenyl)methyl-[2-(4-methyl-N-(4-methylsulfanylphenyl)sulfonylanilino)acetyl]amino]propanamide.

Molecular Properties

Compound Name(2R)-N-tert-butyl-2-[(2,4-dichlorophenyl)methyl-[2-(4-methyl-N-(4-methylsulfanylphenyl)sulfonylanilino)acetyl]amino]propanamide
PubChem CID125061723
Molecular FormulaC30H35Cl2N3O4S2
Molecular Weight636.67 g/mol
Exact Mass635.14
IUPAC Name(2R)-N-tert-butyl-2-[(2,4-dichlorophenyl)methyl-[2-(4-methyl-N-(4-methylsulfanylphenyl)sulfonylanilino)acetyl]amino]propanamide
SMILESCSc1ccc(S(=O)(=O)N(CC(=O)N(Cc2ccc(Cl)cc2Cl)[C@H](C)C(=O)NC(C)(C)C)c2ccc(C)cc2)cc1
InChIInChI=1S/C30H35Cl2N3O4S2/c1-20-7-11-24(12-8-20)35(41(38,39)26-15-13-25(40-6)14-16-26)19-28(36)34(21(2)29(37)33-30(3,4)5)18-22-9-10-23(31)17-27(22)32/h7-17,21H,18-19H2,1-6H3,(H,33,37)/t21-/m1/s1
InChIKeyYIMBJGZJCQHSSD-OAQYLSRUSA-N
XLogP6.55
TPSA86.79 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500636.67
LogP ≤ 56.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

N-tert-butyl-2-[[2-(N-(4-chlorophenyl)sulfonyl-4-methylanilino)acetyl]-[(2,4-dichlorophenyl)methyl]amino]propanamide
CID 132754811
(2R)-N-tert-butyl-2-[(2,4-dichlorophenyl)methyl-[2-(N-(4-methylphenyl)sulfonyl-4-propan-2-ylanilino)acetyl]amino]propanamide
CID 125062023
(2R)-N-tert-butyl-2-[[2-(3,4-dichloro-N-(4-methylphenyl)sulfonylanilino)acetyl]-[(2,4-dichlorophenyl)methyl]amino]propanamide
CID 125057043
N-tert-butyl-2-[(3-chlorophenyl)methyl-[2-(4-methyl-N-(4-methylsulfanylphenyl)sulfonylanilino)acetyl]amino]propanamide
CID 133153833
(2S)-2-[(2,4-dichlorophenyl)methyl-[2-(4-methyl-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]-N-propan-2-ylpropanamide
CID 100692749
(2R)-N-tert-butyl-2-[[2-(4-chloro-N-(4-methoxyphenyl)sulfonylanilino)acetyl]-[(2,4-dichlorophenyl)methyl]amino]propanamide
CID 125060523
(2R)-N-tert-butyl-2-[[2-(N-(4-chlorophenyl)sulfonyl-4-ethoxyanilino)acetyl]-[(2,4-dichlorophenyl)methyl]amino]propanamide
CID 125057759
N-tert-butyl-2-[(2,4-dichlorophenyl)methyl-[2-(2-ethyl-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]propanamide
CID 132753723
2-[[2-[N-(benzenesulfonyl)-3,5-dimethylanilino]acetyl]-[(2,4-dichlorophenyl)methyl]amino]-N-tert-butylpropanamide
CID 132751459
(2R)-N-tert-butyl-2-[[2-(N-(4-chlorophenyl)sulfonyl-4-methylanilino)acetyl]-[(2-fluorophenyl)methyl]amino]propanamide
CID 125099551
N-tert-butyl-2-[[2-(2,3-dichloro-N-(4-methylphenyl)sulfonylanilino)acetyl]-[(2,4-dichlorophenyl)methyl]amino]propanamide
CID 132758185
(2R)-N-tert-butyl-2-[(2-chlorophenyl)methyl-[2-(N-(4-fluorophenyl)sulfonyl-4-methylanilino)acetyl]amino]propanamide
CID 125103304

Frequently Asked Questions

What is the IUPAC name of (2R)-N-tert-butyl-2-[(2,4-dichlorophenyl)methyl-[2-(4-methyl-N-(4-methylsulfanylphenyl)sulfonylanilino)acetyl]amino]propanamide?
The IUPAC name of (2R)-N-tert-butyl-2-[(2,4-dichlorophenyl)methyl-[2-(4-methyl-N-(4-methylsulfanylphenyl)sulfonylanilino)acetyl]amino]propanamide (CID 125061723) is (2R)-N-tert-butyl-2-[(2,4-dichlorophenyl)methyl-[2-(4-methyl-N-(4-methylsulfanylphenyl)sulfonylanilino)acetyl]amino]propanamide.
What is the SMILES notation for (2R)-N-tert-butyl-2-[(2,4-dichlorophenyl)methyl-[2-(4-methyl-N-(4-methylsulfanylphenyl)sulfonylanilino)acetyl]amino]propanamide?
The canonical SMILES for (2R)-N-tert-butyl-2-[(2,4-dichlorophenyl)methyl-[2-(4-methyl-N-(4-methylsulfanylphenyl)sulfonylanilino)acetyl]amino]propanamide is CSc1ccc(S(=O)(=O)N(CC(=O)N(Cc2ccc(Cl)cc2Cl)[C@H](C)C(=O)NC(C)(C)C)c2ccc(C)cc2)cc1.
What is the InChIKey of (2R)-N-tert-butyl-2-[(2,4-dichlorophenyl)methyl-[2-(4-methyl-N-(4-methylsulfanylphenyl)sulfonylanilino)acetyl]amino]propanamide?
The InChIKey is YIMBJGZJCQHSSD-OAQYLSRUSA-N. The full InChI is InChI=1S/C30H35Cl2N3O4S2/c1-20-7-11-24(12-8-20)35(41(38,39)26-15-13-25(40-6)14-16-26)19-28(36)34(21(2)29(37)33-30(3,4)5)18-22-9-10-23(31)17-27(22)32/h7-17,21H,18-19H2,1-6H3,(H,33,37)/t21-/m1/s1.
What are the key properties of (2R)-N-tert-butyl-2-[(2,4-dichlorophenyl)methyl-[2-(4-methyl-N-(4-methylsulfanylphenyl)sulfonylanilino)acetyl]amino]propanamide?
(2R)-N-tert-butyl-2-[(2,4-dichlorophenyl)methyl-[2-(4-methyl-N-(4-methylsulfanylphenyl)sulfonylanilino)acetyl]amino]propanamide has a molecular weight of 636.67 g/mol, XLogP of 6.55, 10 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-N-tert-butyl-2-[(2,4-dichlorophenyl)methyl-[2-(4-methyl-N-(4-methylsulfanylphenyl)sulfonylanilino)acetyl]amino]propanamide is sourced from PubChem (CID 125061723), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).