2-[benzyl-[2-(3-methoxy-N-methylsulfonylanilino)acetyl]amino]-N-tert-butyl-3-phenylpropanamide

C30H37N3O5S — CID 133146534

IUPAC2-[benzyl-[2-(3-methoxy-N-methylsulfonylanilino)acetyl]amino]-N-tert-butyl-3-phenylpropanamide
SMILESCOc1cccc(N(CC(=O)N(Cc2ccccc2)C(Cc2ccccc2)C(=O)NC(C)(C)C)S(C)(=O)=O)c1
InChIInChI=1S/C30H37N3O5S/c1-30(2,3)31-29(35)27(19-23-13-8-6-9-14-23)32(21-24-15-10-7-11-16-24)28(34)22-33(39(5,36)37)25-17-12-18-26(20-25)38-4/h6-18,20,27H,19,21-22H2,1-5H3,(H,31,35)
InChIKeyJVOLKIYSSRDDGJ-UHFFFAOYSA-N
MW551.71 g/mol
LogP4.02
Rot. Bonds11

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

2-[benzyl-[2-(3-methoxy-N-methylsulfonylanilino)acetyl]amino]-N-tert-butyl-3-phenylpropanamide (PubChem CID 133146534) has the molecular formula C30H37N3O5S and a molecular weight of 551.71 g/mol. Its IUPAC name is 2-[benzyl-[2-(3-methoxy-N-methylsulfonylanilino)acetyl]amino]-N-tert-butyl-3-phenylpropanamide.

Molecular Properties

Compound Name2-[benzyl-[2-(3-methoxy-N-methylsulfonylanilino)acetyl]amino]-N-tert-butyl-3-phenylpropanamide
PubChem CID133146534
Molecular FormulaC30H37N3O5S
Molecular Weight551.71 g/mol
Exact Mass551.25
IUPAC Name2-[benzyl-[2-(3-methoxy-N-methylsulfonylanilino)acetyl]amino]-N-tert-butyl-3-phenylpropanamide
SMILESCOc1cccc(N(CC(=O)N(Cc2ccccc2)C(Cc2ccccc2)C(=O)NC(C)(C)C)S(C)(=O)=O)c1
InChIInChI=1S/C30H37N3O5S/c1-30(2,3)31-29(35)27(19-23-13-8-6-9-14-23)32(21-24-15-10-7-11-16-24)28(34)22-33(39(5,36)37)25-17-12-18-26(20-25)38-4/h6-18,20,27H,19,21-22H2,1-5H3,(H,31,35)
InChIKeyJVOLKIYSSRDDGJ-UHFFFAOYSA-N
XLogP4.02
TPSA96.02 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500551.71
LogP ≤ 54.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 2-[benzyl-[2-(3-methoxy-N-methylsulfonylanilino)acetyl]amino]-N-tert-butyl-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-[(2,6-dichlorophenyl)methyl-[2-(3-methoxy-N-methylsulfonylanilino)acetyl]amino]-3-phenylpropanamide
CID 125102474
(2R)-N-tert-butyl-2-[[2-(3,4-dimethyl-N-methylsulfonylanilino)acetyl]-[(3-methoxyphenyl)methyl]amino]-3-phenylpropanamide
CID 125094366
(2S)-2-[benzyl-[2-(3-methoxy-N-methylsulfonylanilino)acetyl]amino]-N-methyl-3-phenylpropanamide
CID 100658928
N-tert-butyl-2-[[2-(3,4-dichloro-N-methylsulfonylanilino)acetyl]-[(3-methoxyphenyl)methyl]amino]-3-phenylpropanamide
CID 133198031
(2R)-N-tert-butyl-2-[[2-(3,5-dichloro-N-methylsulfonylanilino)acetyl]-[(3-methoxyphenyl)methyl]amino]-3-phenylpropanamide
CID 125090641
(2R)-N-tert-butyl-2-[(3-methoxyphenyl)methyl-[2-(N-methylsulfonyl-3-nitroanilino)acetyl]amino]-3-phenylpropanamide
CID 125103983
2-[benzyl-[2-(3-methoxy-N-methylsulfonylanilino)acetyl]amino]-N-butyl-3-phenylpropanamide
CID 133152510
(2R)-N-tert-butyl-2-[[2-(2,6-dimethyl-N-methylsulfonylanilino)acetyl]-[(3-methoxyphenyl)methyl]amino]-3-phenylpropanamide
CID 125096252
2-[[2-[N-(benzenesulfonyl)-3-methoxyanilino]acetyl]-[(3-methylphenyl)methyl]amino]-N-tert-butyl-3-phenylpropanamide
CID 133147124
(2R)-N-tert-butyl-2-[[2-(3-methoxy-N-(4-methylphenyl)sulfonylanilino)acetyl]-[(3-methoxyphenyl)methyl]amino]-3-phenylpropanamide
CID 125094301
N-tert-butyl-2-[[2-(3-methoxy-N-(4-methylphenyl)sulfonylanilino)acetyl]-[(3-methoxyphenyl)methyl]amino]-3-phenylpropanamide
CID 133197970
N-tert-butyl-2-[(3-methoxyphenyl)methyl-[2-(N-methylsulfonyl-2-propan-2-ylanilino)acetyl]amino]-3-phenylpropanamide
CID 133198148

Frequently Asked Questions

What is the IUPAC name of 2-[benzyl-[2-(3-methoxy-N-methylsulfonylanilino)acetyl]amino]-N-tert-butyl-3-phenylpropanamide?
The IUPAC name of 2-[benzyl-[2-(3-methoxy-N-methylsulfonylanilino)acetyl]amino]-N-tert-butyl-3-phenylpropanamide (CID 133146534) is 2-[benzyl-[2-(3-methoxy-N-methylsulfonylanilino)acetyl]amino]-N-tert-butyl-3-phenylpropanamide.
What is the SMILES notation for 2-[benzyl-[2-(3-methoxy-N-methylsulfonylanilino)acetyl]amino]-N-tert-butyl-3-phenylpropanamide?
The canonical SMILES for 2-[benzyl-[2-(3-methoxy-N-methylsulfonylanilino)acetyl]amino]-N-tert-butyl-3-phenylpropanamide is COc1cccc(N(CC(=O)N(Cc2ccccc2)C(Cc2ccccc2)C(=O)NC(C)(C)C)S(C)(=O)=O)c1.
What is the InChIKey of 2-[benzyl-[2-(3-methoxy-N-methylsulfonylanilino)acetyl]amino]-N-tert-butyl-3-phenylpropanamide?
The InChIKey is JVOLKIYSSRDDGJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H37N3O5S/c1-30(2,3)31-29(35)27(19-23-13-8-6-9-14-23)32(21-24-15-10-7-11-16-24)28(34)22-33(39(5,36)37)25-17-12-18-26(20-25)38-4/h6-18,20,27H,19,21-22H2,1-5H3,(H,31,35).
What are the key properties of 2-[benzyl-[2-(3-methoxy-N-methylsulfonylanilino)acetyl]amino]-N-tert-butyl-3-phenylpropanamide?
2-[benzyl-[2-(3-methoxy-N-methylsulfonylanilino)acetyl]amino]-N-tert-butyl-3-phenylpropanamide has a molecular weight of 551.71 g/mol, XLogP of 4.02, 11 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[benzyl-[2-(3-methoxy-N-methylsulfonylanilino)acetyl]amino]-N-tert-butyl-3-phenylpropanamide is sourced from PubChem (CID 133146534), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).