N-tert-butyl-2-[(4-chlorophenyl)methyl-[2-(2-methoxy-N-methylsulfonylanilino)acetyl]amino]-3-phenylpropanamide

C30H36ClN3O5S — CID 133262748

IUPACN-tert-butyl-2-[(4-chlorophenyl)methyl-[2-(2-methoxy-N-methylsulfonylanilino)acetyl]amino]-3-phenylpropanamide
SMILESCOc1ccccc1N(CC(=O)N(Cc1ccc(Cl)cc1)C(Cc1ccccc1)C(=O)NC(C)(C)C)S(C)(=O)=O
InChIInChI=1S/C30H36ClN3O5S/c1-30(2,3)32-29(36)26(19-22-11-7-6-8-12-22)33(20-23-15-17-24(31)18-16-23)28(35)21-34(40(5,37)38)25-13-9-10-14-27(25)39-4/h6-18,26H,19-21H2,1-5H3,(H,32,36)
InChIKeyLHHPDTIKEVOCCH-UHFFFAOYSA-N
MW586.15 g/mol
LogP4.67
Rot. Bonds11

About N-tert-butyl-2-[(4-chlorophenyl)methyl-[2-(2-methoxy-N-methylsulfonylanilino)acetyl]amino]-3-phenylpropanamide

N-tert-butyl-2-[(4-chlorophenyl)methyl-[2-(2-methoxy-N-methylsulfonylanilino)acetyl]amino]-3-phenylpropanamide (PubChem CID 133262748) has the molecular formula C30H36ClN3O5S and a molecular weight of 586.15 g/mol. Its IUPAC name is N-tert-butyl-2-[(4-chlorophenyl)methyl-[2-(2-methoxy-N-methylsulfonylanilino)acetyl]amino]-3-phenylpropanamide.

Molecular Properties

Compound NameN-tert-butyl-2-[(4-chlorophenyl)methyl-[2-(2-methoxy-N-methylsulfonylanilino)acetyl]amino]-3-phenylpropanamide
PubChem CID133262748
Molecular FormulaC30H36ClN3O5S
Molecular Weight586.15 g/mol
Exact Mass585.21
IUPAC NameN-tert-butyl-2-[(4-chlorophenyl)methyl-[2-(2-methoxy-N-methylsulfonylanilino)acetyl]amino]-3-phenylpropanamide
SMILESCOc1ccccc1N(CC(=O)N(Cc1ccc(Cl)cc1)C(Cc1ccccc1)C(=O)NC(C)(C)C)S(C)(=O)=O
InChIInChI=1S/C30H36ClN3O5S/c1-30(2,3)32-29(36)26(19-22-11-7-6-8-12-22)33(20-23-15-17-24(31)18-16-23)28(35)21-34(40(5,37)38)25-13-9-10-14-27(25)39-4/h6-18,26H,19-21H2,1-5H3,(H,32,36)
InChIKeyLHHPDTIKEVOCCH-UHFFFAOYSA-N
XLogP4.67
TPSA96.02 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500586.15
LogP ≤ 54.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze N-tert-butyl-2-[(4-chlorophenyl)methyl-[2-(2-methoxy-N-methylsulfonylanilino)acetyl]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

(2R)-N-tert-butyl-2-[[2-(5-chloro-2-methoxy-N-methylsulfonylanilino)acetyl]-[(4-chlorophenyl)methyl]amino]-3-phenylpropanamide
CID 125097900
(2R)-N-butyl-2-[(4-chlorophenyl)methyl-[2-(2-methoxy-N-methylsulfonylanilino)acetyl]amino]-3-phenylpropanamide
CID 100636602
(2R)-N-tert-butyl-2-[[2-(5-chloro-2-methoxy-N-methylsulfonylanilino)acetyl]-[(3,4-dichlorophenyl)methyl]amino]-3-phenylpropanamide
CID 125099807
N-tert-butyl-2-[(4-chlorophenyl)methyl-[2-(4-methoxy-N-methylsulfonylanilino)acetyl]amino]-3-phenylpropanamide
CID 133262689
2-[(4-chlorophenyl)methyl-[2-(2-methoxy-N-methylsulfonylanilino)acetyl]amino]-N-cyclopentyl-3-phenylpropanamide
CID 133248352
N-tert-butyl-2-[[2-(4-chloro-2-methyl-N-methylsulfonylanilino)acetyl]-[(4-methylphenyl)methyl]amino]-3-phenylpropanamide
CID 133147547
2-[benzyl-[2-(2-fluoro-N-methylsulfonylanilino)acetyl]amino]-N-tert-butyl-3-phenylpropanamide
CID 133146543
(2R)-N-tert-butyl-2-[(3,4-dichlorophenyl)methyl-[2-(2,5-dimethoxy-N-methylsulfonylanilino)acetyl]amino]-3-phenylpropanamide
CID 125091722
2-[benzyl-[2-(N-(4-chlorophenyl)sulfonyl-2-ethoxyanilino)acetyl]amino]-N-tert-butyl-3-phenylpropanamide
CID 133146599
(2R)-2-[benzyl-[2-(2-methyl-N-methylsulfonylanilino)acetyl]amino]-N-tert-butyl-3-phenylpropanamide
CID 125110819
2-[benzyl-[2-(2-methyl-N-methylsulfonylanilino)acetyl]amino]-N-tert-butyl-3-phenylpropanamide
CID 133146501
2-[benzyl-[2-(2-methoxy-N-methylsulfonylanilino)acetyl]amino]-3-phenyl-N-propylpropanamide
CID 132624833

Frequently Asked Questions

What is the IUPAC name of N-tert-butyl-2-[(4-chlorophenyl)methyl-[2-(2-methoxy-N-methylsulfonylanilino)acetyl]amino]-3-phenylpropanamide?
The IUPAC name of N-tert-butyl-2-[(4-chlorophenyl)methyl-[2-(2-methoxy-N-methylsulfonylanilino)acetyl]amino]-3-phenylpropanamide (CID 133262748) is N-tert-butyl-2-[(4-chlorophenyl)methyl-[2-(2-methoxy-N-methylsulfonylanilino)acetyl]amino]-3-phenylpropanamide.
What is the SMILES notation for N-tert-butyl-2-[(4-chlorophenyl)methyl-[2-(2-methoxy-N-methylsulfonylanilino)acetyl]amino]-3-phenylpropanamide?
The canonical SMILES for N-tert-butyl-2-[(4-chlorophenyl)methyl-[2-(2-methoxy-N-methylsulfonylanilino)acetyl]amino]-3-phenylpropanamide is COc1ccccc1N(CC(=O)N(Cc1ccc(Cl)cc1)C(Cc1ccccc1)C(=O)NC(C)(C)C)S(C)(=O)=O.
What is the InChIKey of N-tert-butyl-2-[(4-chlorophenyl)methyl-[2-(2-methoxy-N-methylsulfonylanilino)acetyl]amino]-3-phenylpropanamide?
The InChIKey is LHHPDTIKEVOCCH-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H36ClN3O5S/c1-30(2,3)32-29(36)26(19-22-11-7-6-8-12-22)33(20-23-15-17-24(31)18-16-23)28(35)21-34(40(5,37)38)25-13-9-10-14-27(25)39-4/h6-18,26H,19-21H2,1-5H3,(H,32,36).
What are the key properties of N-tert-butyl-2-[(4-chlorophenyl)methyl-[2-(2-methoxy-N-methylsulfonylanilino)acetyl]amino]-3-phenylpropanamide?
N-tert-butyl-2-[(4-chlorophenyl)methyl-[2-(2-methoxy-N-methylsulfonylanilino)acetyl]amino]-3-phenylpropanamide has a molecular weight of 586.15 g/mol, XLogP of 4.67, 11 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-tert-butyl-2-[(4-chlorophenyl)methyl-[2-(2-methoxy-N-methylsulfonylanilino)acetyl]amino]-3-phenylpropanamide is sourced from PubChem (CID 133262748), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).