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

C29H33Cl2N3O5S — CID 125059800

IUPAC(2R)-N-tert-butyl-2-[(2,4-dichlorophenyl)methyl-[2-(N-(4-methoxyphenyl)sulfonylanilino)acetyl]amino]propanamide
SMILESCOc1ccc(S(=O)(=O)N(CC(=O)N(Cc2ccc(Cl)cc2Cl)[C@H](C)C(=O)NC(C)(C)C)c2ccccc2)cc1
InChIInChI=1S/C29H33Cl2N3O5S/c1-20(28(36)32-29(2,3)4)33(18-21-11-12-22(30)17-26(21)31)27(35)19-34(23-9-7-6-8-10-23)40(37,38)25-15-13-24(39-5)14-16-25/h6-17,20H,18-19H2,1-5H3,(H,32,36)/t20-/m1/s1
InChIKeySTXSGJPCFROFCX-HXUWFJFHSA-N
MW606.57 g/mol
LogP5.53
Rot. Bonds10

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

(2R)-N-tert-butyl-2-[(2,4-dichlorophenyl)methyl-[2-(N-(4-methoxyphenyl)sulfonylanilino)acetyl]amino]propanamide (PubChem CID 125059800) has the molecular formula C29H33Cl2N3O5S and a molecular weight of 606.57 g/mol. Its IUPAC name is (2R)-N-tert-butyl-2-[(2,4-dichlorophenyl)methyl-[2-(N-(4-methoxyphenyl)sulfonylanilino)acetyl]amino]propanamide.

Molecular Properties

Compound Name(2R)-N-tert-butyl-2-[(2,4-dichlorophenyl)methyl-[2-(N-(4-methoxyphenyl)sulfonylanilino)acetyl]amino]propanamide
PubChem CID125059800
Molecular FormulaC29H33Cl2N3O5S
Molecular Weight606.57 g/mol
Exact Mass605.15
IUPAC Name(2R)-N-tert-butyl-2-[(2,4-dichlorophenyl)methyl-[2-(N-(4-methoxyphenyl)sulfonylanilino)acetyl]amino]propanamide
SMILESCOc1ccc(S(=O)(=O)N(CC(=O)N(Cc2ccc(Cl)cc2Cl)[C@H](C)C(=O)NC(C)(C)C)c2ccccc2)cc1
InChIInChI=1S/C29H33Cl2N3O5S/c1-20(28(36)32-29(2,3)4)33(18-21-11-12-22(30)17-26(21)31)27(35)19-34(23-9-7-6-8-10-23)40(37,38)25-15-13-24(39-5)14-16-25/h6-17,20H,18-19H2,1-5H3,(H,32,36)/t20-/m1/s1
InChIKeySTXSGJPCFROFCX-HXUWFJFHSA-N
XLogP5.53
TPSA96.02 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500606.57
LogP ≤ 55.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

(2R)-N-tert-butyl-2-[[2-(4-chloro-N-(4-methoxyphenyl)sulfonylanilino)acetyl]-[(2,4-dichlorophenyl)methyl]amino]propanamide
CID 125060523
N-tert-butyl-2-[(2-chlorophenyl)methyl-[2-(N-(4-methoxyphenyl)sulfonylanilino)acetyl]amino]propanamide
CID 132743987
2-[(2,4-dichlorophenyl)methyl-[2-(N-(4-methoxyphenyl)sulfonylanilino)acetyl]amino]-N-propylpropanamide
CID 132694489
(2R)-N-tert-butyl-2-[[2-(N-(4-chlorophenyl)sulfonylanilino)acetyl]-[(4-methoxyphenyl)methyl]amino]propanamide
CID 125061467
(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-chlorophenyl)methyl-[2-(4-methoxy-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]propanamide
CID 132747484
N-tert-butyl-2-[(3,4-dichlorophenyl)methyl-[2-(N-(4-methoxyphenyl)sulfonylanilino)acetyl]amino]propanamide
CID 132751770
2-[[2-[N-(benzenesulfonyl)-3,5-dimethylanilino]acetyl]-[(2,4-dichlorophenyl)methyl]amino]-N-tert-butylpropanamide
CID 132751459
N-tert-butyl-2-[[2-(N-(4-chlorophenyl)sulfonyl-4-methylanilino)acetyl]-[(2,4-dichlorophenyl)methyl]amino]propanamide
CID 132754811
N-tert-butyl-2-[(4-methoxyphenyl)methyl-[2-(N-(4-methoxyphenyl)sulfonylanilino)acetyl]amino]propanamide
CID 132742681
2-[(2,4-dichlorophenyl)methyl-[2-(N-(4-methoxyphenyl)sulfonylanilino)acetyl]amino]-N-propan-2-ylbutanamide
CID 132695892
(2R)-2-[[2-(3-chloro-N-(4-methoxyphenyl)sulfonylanilino)acetyl]-[(2,4-dichlorophenyl)methyl]amino]-N-propan-2-ylpropanamide
CID 125055108

Frequently Asked Questions

What is the IUPAC name of (2R)-N-tert-butyl-2-[(2,4-dichlorophenyl)methyl-[2-(N-(4-methoxyphenyl)sulfonylanilino)acetyl]amino]propanamide?
The IUPAC name of (2R)-N-tert-butyl-2-[(2,4-dichlorophenyl)methyl-[2-(N-(4-methoxyphenyl)sulfonylanilino)acetyl]amino]propanamide (CID 125059800) is (2R)-N-tert-butyl-2-[(2,4-dichlorophenyl)methyl-[2-(N-(4-methoxyphenyl)sulfonylanilino)acetyl]amino]propanamide.
What is the SMILES notation for (2R)-N-tert-butyl-2-[(2,4-dichlorophenyl)methyl-[2-(N-(4-methoxyphenyl)sulfonylanilino)acetyl]amino]propanamide?
The canonical SMILES for (2R)-N-tert-butyl-2-[(2,4-dichlorophenyl)methyl-[2-(N-(4-methoxyphenyl)sulfonylanilino)acetyl]amino]propanamide is COc1ccc(S(=O)(=O)N(CC(=O)N(Cc2ccc(Cl)cc2Cl)[C@H](C)C(=O)NC(C)(C)C)c2ccccc2)cc1.
What is the InChIKey of (2R)-N-tert-butyl-2-[(2,4-dichlorophenyl)methyl-[2-(N-(4-methoxyphenyl)sulfonylanilino)acetyl]amino]propanamide?
The InChIKey is STXSGJPCFROFCX-HXUWFJFHSA-N. The full InChI is InChI=1S/C29H33Cl2N3O5S/c1-20(28(36)32-29(2,3)4)33(18-21-11-12-22(30)17-26(21)31)27(35)19-34(23-9-7-6-8-10-23)40(37,38)25-15-13-24(39-5)14-16-25/h6-17,20H,18-19H2,1-5H3,(H,32,36)/t20-/m1/s1.
What are the key properties of (2R)-N-tert-butyl-2-[(2,4-dichlorophenyl)methyl-[2-(N-(4-methoxyphenyl)sulfonylanilino)acetyl]amino]propanamide?
(2R)-N-tert-butyl-2-[(2,4-dichlorophenyl)methyl-[2-(N-(4-methoxyphenyl)sulfonylanilino)acetyl]amino]propanamide has a molecular weight of 606.57 g/mol, XLogP of 5.53, 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-(N-(4-methoxyphenyl)sulfonylanilino)acetyl]amino]propanamide is sourced from PubChem (CID 125059800), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).