(2R)-N-tert-butyl-2-[[2-(2-methoxy-N-(4-methoxyphenyl)sulfonylanilino)acetyl]-(2-phenylethyl)amino]propanamide

C31H39N3O6S — CID 125057772

IUPAC(2R)-N-tert-butyl-2-[[2-(2-methoxy-N-(4-methoxyphenyl)sulfonylanilino)acetyl]-(2-phenylethyl)amino]propanamide
SMILESCOc1ccc(S(=O)(=O)N(CC(=O)N(CCc2ccccc2)[C@H](C)C(=O)NC(C)(C)C)c2ccccc2OC)cc1
InChIInChI=1S/C31H39N3O6S/c1-23(30(36)32-31(2,3)4)33(21-20-24-12-8-7-9-13-24)29(35)22-34(27-14-10-11-15-28(27)40-6)41(37,38)26-18-16-25(39-5)17-19-26/h7-19,23H,20-22H2,1-6H3,(H,32,36)/t23-/m1/s1
InChIKeyOHKCSQVEGLUMRI-HSZRJFAPSA-N
MW581.74 g/mol
LogP4.27
Rot. Bonds12

About (2R)-N-tert-butyl-2-[[2-(2-methoxy-N-(4-methoxyphenyl)sulfonylanilino)acetyl]-(2-phenylethyl)amino]propanamide

(2R)-N-tert-butyl-2-[[2-(2-methoxy-N-(4-methoxyphenyl)sulfonylanilino)acetyl]-(2-phenylethyl)amino]propanamide (PubChem CID 125057772) has the molecular formula C31H39N3O6S and a molecular weight of 581.74 g/mol. Its IUPAC name is (2R)-N-tert-butyl-2-[[2-(2-methoxy-N-(4-methoxyphenyl)sulfonylanilino)acetyl]-(2-phenylethyl)amino]propanamide.

Molecular Properties

Compound Name(2R)-N-tert-butyl-2-[[2-(2-methoxy-N-(4-methoxyphenyl)sulfonylanilino)acetyl]-(2-phenylethyl)amino]propanamide
PubChem CID125057772
Molecular FormulaC31H39N3O6S
Molecular Weight581.74 g/mol
Exact Mass581.26
IUPAC Name(2R)-N-tert-butyl-2-[[2-(2-methoxy-N-(4-methoxyphenyl)sulfonylanilino)acetyl]-(2-phenylethyl)amino]propanamide
SMILESCOc1ccc(S(=O)(=O)N(CC(=O)N(CCc2ccccc2)[C@H](C)C(=O)NC(C)(C)C)c2ccccc2OC)cc1
InChIInChI=1S/C31H39N3O6S/c1-23(30(36)32-31(2,3)4)33(21-20-24-12-8-7-9-13-24)29(35)22-34(27-14-10-11-15-28(27)40-6)41(37,38)26-18-16-25(39-5)17-19-26/h7-19,23H,20-22H2,1-6H3,(H,32,36)/t23-/m1/s1
InChIKeyOHKCSQVEGLUMRI-HSZRJFAPSA-N
XLogP4.27
TPSA105.25 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500581.74
LogP ≤ 54.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

(2R)-N-tert-butyl-2-[[2-(4-methoxy-N-(4-methylphenyl)sulfonylanilino)acetyl]-(2-phenylethyl)amino]propanamide
CID 125060910
N-tert-butyl-2-[[2-(4-methoxy-N-(4-methylphenyl)sulfonylanilino)acetyl]-(2-phenylethyl)amino]propanamide
CID 132742315
(2R)-N-tert-butyl-2-[[2-(2-methoxy-N-(4-methoxyphenyl)sulfonylanilino)acetyl]-[(3-methoxyphenyl)methyl]amino]propanamide
CID 125050908
(2R)-2-[[2-[N-(benzenesulfonyl)-2-methoxy-5-methylanilino]acetyl]-(2-phenylethyl)amino]-N-tert-butylpropanamide
CID 125056547
N-tert-butyl-2-[[2-(2-methoxy-N-(4-methoxyphenyl)sulfonylanilino)acetyl]-[(3-methylphenyl)methyl]amino]propanamide
CID 132746048
(2R)-N-tert-butyl-2-[[2-(5-chloro-2-methoxy-N-(4-methylphenyl)sulfonylanilino)acetyl]-(2-phenylethyl)amino]propanamide
CID 125062459
2-[[2-[N-(benzenesulfonyl)-2-methoxyanilino]acetyl]-(2-phenylethyl)amino]-N-methylpropanamide
CID 132681399
N-tert-butyl-2-[[2-(2-methoxy-N-(4-methoxyphenyl)sulfonylanilino)acetyl]-[(2-methylphenyl)methyl]amino]propanamide
CID 132746047
2-[[2-[N-(benzenesulfonyl)-3,4-dimethoxyanilino]acetyl]-(2-phenylethyl)amino]-N-tert-butylpropanamide
CID 132746052
(2R)-N-tert-butyl-2-[(2-chlorophenyl)methyl-[2-(2-methoxy-N-(4-methoxyphenyl)sulfonylanilino)acetyl]amino]propanamide
CID 125106377
N-tert-butyl-2-[[2-(2,4-dimethoxy-N-methylsulfonylanilino)acetyl]-(2-phenylethyl)amino]propanamide
CID 132730942
(2R)-N-tert-butyl-2-[(2,6-dichlorophenyl)methyl-[2-(2-methoxy-N-(4-methoxyphenyl)sulfonylanilino)acetyl]amino]propanamide
CID 125060160

Frequently Asked Questions

What is the IUPAC name of (2R)-N-tert-butyl-2-[[2-(2-methoxy-N-(4-methoxyphenyl)sulfonylanilino)acetyl]-(2-phenylethyl)amino]propanamide?
The IUPAC name of (2R)-N-tert-butyl-2-[[2-(2-methoxy-N-(4-methoxyphenyl)sulfonylanilino)acetyl]-(2-phenylethyl)amino]propanamide (CID 125057772) is (2R)-N-tert-butyl-2-[[2-(2-methoxy-N-(4-methoxyphenyl)sulfonylanilino)acetyl]-(2-phenylethyl)amino]propanamide.
What is the SMILES notation for (2R)-N-tert-butyl-2-[[2-(2-methoxy-N-(4-methoxyphenyl)sulfonylanilino)acetyl]-(2-phenylethyl)amino]propanamide?
The canonical SMILES for (2R)-N-tert-butyl-2-[[2-(2-methoxy-N-(4-methoxyphenyl)sulfonylanilino)acetyl]-(2-phenylethyl)amino]propanamide is COc1ccc(S(=O)(=O)N(CC(=O)N(CCc2ccccc2)[C@H](C)C(=O)NC(C)(C)C)c2ccccc2OC)cc1.
What is the InChIKey of (2R)-N-tert-butyl-2-[[2-(2-methoxy-N-(4-methoxyphenyl)sulfonylanilino)acetyl]-(2-phenylethyl)amino]propanamide?
The InChIKey is OHKCSQVEGLUMRI-HSZRJFAPSA-N. The full InChI is InChI=1S/C31H39N3O6S/c1-23(30(36)32-31(2,3)4)33(21-20-24-12-8-7-9-13-24)29(35)22-34(27-14-10-11-15-28(27)40-6)41(37,38)26-18-16-25(39-5)17-19-26/h7-19,23H,20-22H2,1-6H3,(H,32,36)/t23-/m1/s1.
What are the key properties of (2R)-N-tert-butyl-2-[[2-(2-methoxy-N-(4-methoxyphenyl)sulfonylanilino)acetyl]-(2-phenylethyl)amino]propanamide?
(2R)-N-tert-butyl-2-[[2-(2-methoxy-N-(4-methoxyphenyl)sulfonylanilino)acetyl]-(2-phenylethyl)amino]propanamide has a molecular weight of 581.74 g/mol, XLogP of 4.27, 12 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-N-tert-butyl-2-[[2-(2-methoxy-N-(4-methoxyphenyl)sulfonylanilino)acetyl]-(2-phenylethyl)amino]propanamide is sourced from PubChem (CID 125057772), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).