N-tert-butyl-2-[[2-(3-chloro-N-methylsulfonylanilino)acetyl]-[(3-methylphenyl)methyl]amino]-3-phenylpropanamide

C30H36ClN3O4S — CID 133147196

IUPACN-tert-butyl-2-[[2-(3-chloro-N-methylsulfonylanilino)acetyl]-[(3-methylphenyl)methyl]amino]-3-phenylpropanamide
SMILESCc1cccc(CN(C(=O)CN(c2cccc(Cl)c2)S(C)(=O)=O)C(Cc2ccccc2)C(=O)NC(C)(C)C)c1
InChIInChI=1S/C30H36ClN3O4S/c1-22-11-9-14-24(17-22)20-33(27(29(36)32-30(2,3)4)18-23-12-7-6-8-13-23)28(35)21-34(39(5,37)38)26-16-10-15-25(31)19-26/h6-17,19,27H,18,20-21H2,1-5H3,(H,32,36)
InChIKeyJKYFSRGUAUUTNO-UHFFFAOYSA-N
MW570.16 g/mol
LogP4.97
Rot. Bonds10

About N-tert-butyl-2-[[2-(3-chloro-N-methylsulfonylanilino)acetyl]-[(3-methylphenyl)methyl]amino]-3-phenylpropanamide

N-tert-butyl-2-[[2-(3-chloro-N-methylsulfonylanilino)acetyl]-[(3-methylphenyl)methyl]amino]-3-phenylpropanamide (PubChem CID 133147196) has the molecular formula C30H36ClN3O4S and a molecular weight of 570.16 g/mol. Its IUPAC name is N-tert-butyl-2-[[2-(3-chloro-N-methylsulfonylanilino)acetyl]-[(3-methylphenyl)methyl]amino]-3-phenylpropanamide.

Molecular Properties

Compound NameN-tert-butyl-2-[[2-(3-chloro-N-methylsulfonylanilino)acetyl]-[(3-methylphenyl)methyl]amino]-3-phenylpropanamide
PubChem CID133147196
Molecular FormulaC30H36ClN3O4S
Molecular Weight570.16 g/mol
Exact Mass569.21
IUPAC NameN-tert-butyl-2-[[2-(3-chloro-N-methylsulfonylanilino)acetyl]-[(3-methylphenyl)methyl]amino]-3-phenylpropanamide
SMILESCc1cccc(CN(C(=O)CN(c2cccc(Cl)c2)S(C)(=O)=O)C(Cc2ccccc2)C(=O)NC(C)(C)C)c1
InChIInChI=1S/C30H36ClN3O4S/c1-22-11-9-14-24(17-22)20-33(27(29(36)32-30(2,3)4)18-23-12-7-6-8-13-23)28(35)21-34(39(5,37)38)26-16-10-15-25(31)19-26/h6-17,19,27H,18,20-21H2,1-5H3,(H,32,36)
InChIKeyJKYFSRGUAUUTNO-UHFFFAOYSA-N
XLogP4.97
TPSA86.79 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500570.16
LogP ≤ 54.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze N-tert-butyl-2-[[2-(3-chloro-N-methylsulfonylanilino)acetyl]-[(3-methylphenyl)methyl]amino]-3-phenylpropanamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

N-tert-butyl-2-[(3-chlorophenyl)methyl-[2-(N-methylsulfonylanilino)acetyl]amino]-3-phenylpropanamide
CID 133148183
N-tert-butyl-2-[[2-(3-chloro-4-fluoro-N-methylsulfonylanilino)acetyl]-[(3-methylphenyl)methyl]amino]-3-phenylpropanamide
CID 133147273
(2R)-2-[[2-[N-(benzenesulfonyl)-3-methylanilino]acetyl]-[(3-chlorophenyl)methyl]amino]-N-tert-butyl-3-phenylpropanamide
CID 125090918
2-[[2-(3-chloro-N-methylsulfonylanilino)acetyl]-[(3-methylphenyl)methyl]amino]-3-phenyl-N-propan-2-ylpropanamide
CID 133195899
(2R)-N-tert-butyl-2-[(2,4-dichlorophenyl)methyl-[2-(3-methyl-N-methylsulfonylanilino)acetyl]amino]-3-phenylpropanamide
CID 125091475
(2R)-N-tert-butyl-2-[(3-methylphenyl)methyl-[2-(N-methylsulfonyl-4-propan-2-ylanilino)acetyl]amino]-3-phenylpropanamide
CID 125111560
(2R)-N-tert-butyl-2-[[2-(3-chloro-N-(4-methylphenyl)sulfonylanilino)acetyl]-[(3-chlorophenyl)methyl]amino]-3-phenylpropanamide
CID 125092910
(2R)-N-tert-butyl-2-[[2-(4-ethyl-N-methylsulfonylanilino)acetyl]-[(3-methylphenyl)methyl]amino]-3-phenylpropanamide
CID 125109190
N-tert-butyl-2-[(4-fluorophenyl)methyl-[2-(3-methyl-N-methylsulfonylanilino)acetyl]amino]-3-phenylpropanamide
CID 133263341
2-[[2-(4-bromo-N-methylsulfonylanilino)acetyl]-[(3-chlorophenyl)methyl]amino]-N-tert-butyl-3-phenylpropanamide
CID 133148198
2-[[2-[N-(benzenesulfonyl)-3,5-dichloroanilino]acetyl]-[(3-methylphenyl)methyl]amino]-N-tert-butyl-3-phenylpropanamide
CID 133147131
N-tert-butyl-2-[(3-methylphenyl)methyl-[2-(N-methylsulfonyl-4-phenoxyanilino)acetyl]amino]-3-phenylpropanamide
CID 133147222

Frequently Asked Questions

What is the IUPAC name of N-tert-butyl-2-[[2-(3-chloro-N-methylsulfonylanilino)acetyl]-[(3-methylphenyl)methyl]amino]-3-phenylpropanamide?
The IUPAC name of N-tert-butyl-2-[[2-(3-chloro-N-methylsulfonylanilino)acetyl]-[(3-methylphenyl)methyl]amino]-3-phenylpropanamide (CID 133147196) is N-tert-butyl-2-[[2-(3-chloro-N-methylsulfonylanilino)acetyl]-[(3-methylphenyl)methyl]amino]-3-phenylpropanamide.
What is the SMILES notation for N-tert-butyl-2-[[2-(3-chloro-N-methylsulfonylanilino)acetyl]-[(3-methylphenyl)methyl]amino]-3-phenylpropanamide?
The canonical SMILES for N-tert-butyl-2-[[2-(3-chloro-N-methylsulfonylanilino)acetyl]-[(3-methylphenyl)methyl]amino]-3-phenylpropanamide is Cc1cccc(CN(C(=O)CN(c2cccc(Cl)c2)S(C)(=O)=O)C(Cc2ccccc2)C(=O)NC(C)(C)C)c1.
What is the InChIKey of N-tert-butyl-2-[[2-(3-chloro-N-methylsulfonylanilino)acetyl]-[(3-methylphenyl)methyl]amino]-3-phenylpropanamide?
The InChIKey is JKYFSRGUAUUTNO-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H36ClN3O4S/c1-22-11-9-14-24(17-22)20-33(27(29(36)32-30(2,3)4)18-23-12-7-6-8-13-23)28(35)21-34(39(5,37)38)26-16-10-15-25(31)19-26/h6-17,19,27H,18,20-21H2,1-5H3,(H,32,36).
What are the key properties of N-tert-butyl-2-[[2-(3-chloro-N-methylsulfonylanilino)acetyl]-[(3-methylphenyl)methyl]amino]-3-phenylpropanamide?
N-tert-butyl-2-[[2-(3-chloro-N-methylsulfonylanilino)acetyl]-[(3-methylphenyl)methyl]amino]-3-phenylpropanamide has a molecular weight of 570.16 g/mol, XLogP of 4.97, 10 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-tert-butyl-2-[[2-(3-chloro-N-methylsulfonylanilino)acetyl]-[(3-methylphenyl)methyl]amino]-3-phenylpropanamide is sourced from PubChem (CID 133147196), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).