(2R)-N-tert-butyl-2-[[2-(3-chloro-4-methoxy-N-methylsulfonylanilino)acetyl]-(2-phenylethyl)amino]propanamide

C25H34ClN3O5S — CID 125050855

IUPAC(2R)-N-tert-butyl-2-[[2-(3-chloro-4-methoxy-N-methylsulfonylanilino)acetyl]-(2-phenylethyl)amino]propanamide
SMILESCOc1ccc(N(CC(=O)N(CCc2ccccc2)[C@H](C)C(=O)NC(C)(C)C)S(C)(=O)=O)cc1Cl
InChIInChI=1S/C25H34ClN3O5S/c1-18(24(31)27-25(2,3)4)28(15-14-19-10-8-7-9-11-19)23(30)17-29(35(6,32)33)20-12-13-22(34-5)21(26)16-20/h7-13,16,18H,14-15,17H2,1-6H3,(H,27,31)/t18-/m1/s1
InChIKeyDHDNOSGDXOXEPY-GOSISDBHSA-N
MW524.08 g/mol
LogP3.49
Rot. Bonds10

About (2R)-N-tert-butyl-2-[[2-(3-chloro-4-methoxy-N-methylsulfonylanilino)acetyl]-(2-phenylethyl)amino]propanamide

(2R)-N-tert-butyl-2-[[2-(3-chloro-4-methoxy-N-methylsulfonylanilino)acetyl]-(2-phenylethyl)amino]propanamide (PubChem CID 125050855) has the molecular formula C25H34ClN3O5S and a molecular weight of 524.08 g/mol. Its IUPAC name is (2R)-N-tert-butyl-2-[[2-(3-chloro-4-methoxy-N-methylsulfonylanilino)acetyl]-(2-phenylethyl)amino]propanamide.

Molecular Properties

Compound Name(2R)-N-tert-butyl-2-[[2-(3-chloro-4-methoxy-N-methylsulfonylanilino)acetyl]-(2-phenylethyl)amino]propanamide
PubChem CID125050855
Molecular FormulaC25H34ClN3O5S
Molecular Weight524.08 g/mol
Exact Mass523.19
IUPAC Name(2R)-N-tert-butyl-2-[[2-(3-chloro-4-methoxy-N-methylsulfonylanilino)acetyl]-(2-phenylethyl)amino]propanamide
SMILESCOc1ccc(N(CC(=O)N(CCc2ccccc2)[C@H](C)C(=O)NC(C)(C)C)S(C)(=O)=O)cc1Cl
InChIInChI=1S/C25H34ClN3O5S/c1-18(24(31)27-25(2,3)4)28(15-14-19-10-8-7-9-11-19)23(30)17-29(35(6,32)33)20-12-13-22(34-5)21(26)16-20/h7-13,16,18H,14-15,17H2,1-6H3,(H,27,31)/t18-/m1/s1
InChIKeyDHDNOSGDXOXEPY-GOSISDBHSA-N
XLogP3.49
TPSA96.02 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500524.08
LogP ≤ 53.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

N-tert-butyl-2-[[2-(3,4-dichloro-N-methylsulfonylanilino)acetyl]-(2-phenylethyl)amino]propanamide
CID 132733267
N-tert-butyl-2-[[2-(3-chloro-4-methoxy-N-(4-methylphenyl)sulfonylanilino)acetyl]-(2-phenylethyl)amino]propanamide
CID 132750405
N-tert-butyl-2-[[2-(3-chloro-4-methyl-N-methylsulfonylanilino)acetyl]-(2-phenylethyl)amino]propanamide
CID 132727869
N-tert-butyl-2-[[2-(N-methylsulfonyl-4-propan-2-ylanilino)acetyl]-(2-phenylethyl)amino]propanamide
CID 132725881
N-tert-butyl-2-[[2-(3-chloro-4-methoxy-N-methylsulfonylanilino)acetyl]-[(4-methoxyphenyl)methyl]amino]propanamide
CID 132736123
(2R)-N-tert-butyl-2-[[2-(3-chloro-4-methoxy-N-methylsulfonylanilino)acetyl]-[(4-methoxyphenyl)methyl]amino]propanamide
CID 125055032
2-[[2-[N-(benzenesulfonyl)-3,4-dimethoxyanilino]acetyl]-(2-phenylethyl)amino]-N-tert-butylpropanamide
CID 132746052
N-tert-butyl-2-[[2-(2,4-dimethoxy-N-methylsulfonylanilino)acetyl]-(2-phenylethyl)amino]propanamide
CID 132730942
N-tert-butyl-2-[2-phenylethyl-[2-(2,4,5-trichloro-N-methylsulfonylanilino)acetyl]amino]propanamide
CID 132741335
2-[[2-(3-chloro-4-methoxy-N-methylsulfonylanilino)acetyl]-(2-phenylethyl)amino]-N-methylbutanamide
CID 132679417
2-[benzyl-[2-(3-chloro-4-methoxy-N-methylsulfonylanilino)acetyl]amino]-N-propan-2-ylpropanamide
CID 132679489
(2R)-N-tert-butyl-2-[[2-(3-chloro-4-methoxy-N-methylsulfonylanilino)acetyl]-[(2,4-dichlorophenyl)methyl]amino]propanamide
CID 125049556

Frequently Asked Questions

What is the IUPAC name of (2R)-N-tert-butyl-2-[[2-(3-chloro-4-methoxy-N-methylsulfonylanilino)acetyl]-(2-phenylethyl)amino]propanamide?
The IUPAC name of (2R)-N-tert-butyl-2-[[2-(3-chloro-4-methoxy-N-methylsulfonylanilino)acetyl]-(2-phenylethyl)amino]propanamide (CID 125050855) is (2R)-N-tert-butyl-2-[[2-(3-chloro-4-methoxy-N-methylsulfonylanilino)acetyl]-(2-phenylethyl)amino]propanamide.
What is the SMILES notation for (2R)-N-tert-butyl-2-[[2-(3-chloro-4-methoxy-N-methylsulfonylanilino)acetyl]-(2-phenylethyl)amino]propanamide?
The canonical SMILES for (2R)-N-tert-butyl-2-[[2-(3-chloro-4-methoxy-N-methylsulfonylanilino)acetyl]-(2-phenylethyl)amino]propanamide is COc1ccc(N(CC(=O)N(CCc2ccccc2)[C@H](C)C(=O)NC(C)(C)C)S(C)(=O)=O)cc1Cl.
What is the InChIKey of (2R)-N-tert-butyl-2-[[2-(3-chloro-4-methoxy-N-methylsulfonylanilino)acetyl]-(2-phenylethyl)amino]propanamide?
The InChIKey is DHDNOSGDXOXEPY-GOSISDBHSA-N. The full InChI is InChI=1S/C25H34ClN3O5S/c1-18(24(31)27-25(2,3)4)28(15-14-19-10-8-7-9-11-19)23(30)17-29(35(6,32)33)20-12-13-22(34-5)21(26)16-20/h7-13,16,18H,14-15,17H2,1-6H3,(H,27,31)/t18-/m1/s1.
What are the key properties of (2R)-N-tert-butyl-2-[[2-(3-chloro-4-methoxy-N-methylsulfonylanilino)acetyl]-(2-phenylethyl)amino]propanamide?
(2R)-N-tert-butyl-2-[[2-(3-chloro-4-methoxy-N-methylsulfonylanilino)acetyl]-(2-phenylethyl)amino]propanamide has a molecular weight of 524.08 g/mol, XLogP of 3.49, 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-(3-chloro-4-methoxy-N-methylsulfonylanilino)acetyl]-(2-phenylethyl)amino]propanamide is sourced from PubChem (CID 125050855), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).