N-tert-butyl-2-[[2-(3-methoxy-N-(4-methylphenyl)sulfonylanilino)acetyl]-[(3-methoxyphenyl)methyl]amino]-3-phenylpropanamide

C37H43N3O6S — CID 133197970

IUPACN-tert-butyl-2-[[2-(3-methoxy-N-(4-methylphenyl)sulfonylanilino)acetyl]-[(3-methoxyphenyl)methyl]amino]-3-phenylpropanamide
SMILESCOc1cccc(CN(C(=O)CN(c2cccc(OC)c2)S(=O)(=O)c2ccc(C)cc2)C(Cc2ccccc2)C(=O)NC(C)(C)C)c1
InChIInChI=1S/C37H43N3O6S/c1-27-18-20-33(21-19-27)47(43,44)40(30-15-11-17-32(24-30)46-6)26-35(41)39(25-29-14-10-16-31(22-29)45-5)34(36(42)38-37(2,3)4)23-28-12-8-7-9-13-28/h7-22,24,34H,23,25-26H2,1-6H3,(H,38,42)
InChIKeyMEKMWWUNRCNSAE-UHFFFAOYSA-N
MW657.83 g/mol
LogP5.76
Rot. Bonds13

About N-tert-butyl-2-[[2-(3-methoxy-N-(4-methylphenyl)sulfonylanilino)acetyl]-[(3-methoxyphenyl)methyl]amino]-3-phenylpropanamide

N-tert-butyl-2-[[2-(3-methoxy-N-(4-methylphenyl)sulfonylanilino)acetyl]-[(3-methoxyphenyl)methyl]amino]-3-phenylpropanamide (PubChem CID 133197970) has the molecular formula C37H43N3O6S and a molecular weight of 657.83 g/mol. Its IUPAC name is N-tert-butyl-2-[[2-(3-methoxy-N-(4-methylphenyl)sulfonylanilino)acetyl]-[(3-methoxyphenyl)methyl]amino]-3-phenylpropanamide.

Molecular Properties

Compound NameN-tert-butyl-2-[[2-(3-methoxy-N-(4-methylphenyl)sulfonylanilino)acetyl]-[(3-methoxyphenyl)methyl]amino]-3-phenylpropanamide
PubChem CID133197970
Molecular FormulaC37H43N3O6S
Molecular Weight657.83 g/mol
Exact Mass657.29
IUPAC NameN-tert-butyl-2-[[2-(3-methoxy-N-(4-methylphenyl)sulfonylanilino)acetyl]-[(3-methoxyphenyl)methyl]amino]-3-phenylpropanamide
SMILESCOc1cccc(CN(C(=O)CN(c2cccc(OC)c2)S(=O)(=O)c2ccc(C)cc2)C(Cc2ccccc2)C(=O)NC(C)(C)C)c1
InChIInChI=1S/C37H43N3O6S/c1-27-18-20-33(21-19-27)47(43,44)40(30-15-11-17-32(24-30)46-6)26-35(41)39(25-29-14-10-16-31(22-29)45-5)34(36(42)38-37(2,3)4)23-28-12-8-7-9-13-28/h7-22,24,34H,23,25-26H2,1-6H3,(H,38,42)
InChIKeyMEKMWWUNRCNSAE-UHFFFAOYSA-N
XLogP5.76
TPSA105.25 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds13
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500657.83
LogP ≤ 55.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze N-tert-butyl-2-[[2-(3-methoxy-N-(4-methylphenyl)sulfonylanilino)acetyl]-[(3-methoxyphenyl)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

(2R)-N-tert-butyl-2-[[2-(3-methoxy-N-(4-methylphenyl)sulfonylanilino)acetyl]-[(3-methoxyphenyl)methyl]amino]-3-phenylpropanamide
CID 125094301
(2R)-2-[[2-(3-bromo-N-(4-methylphenyl)sulfonylanilino)acetyl]-[(3-methoxyphenyl)methyl]amino]-N-tert-butyl-3-phenylpropanamide
CID 125090576
(2R)-N-tert-butyl-2-[[2-(4-methoxy-N-(4-methylphenyl)sulfonylanilino)acetyl]-[(3-methoxyphenyl)methyl]amino]-3-phenylpropanamide
CID 125103508
2-[[2-[N-(benzenesulfonyl)-3-methoxyanilino]acetyl]-[(3-methylphenyl)methyl]amino]-N-tert-butyl-3-phenylpropanamide
CID 133147124
N-tert-butyl-2-[(3-methoxyphenyl)methyl-[2-(N-(4-methylphenyl)sulfonyl-4-phenoxyanilino)acetyl]amino]-3-phenylpropanamide
CID 133198147
N-tert-butyl-2-[[2-(3-methoxy-N-(4-methylphenyl)sulfonylanilino)acetyl]-[(3-methoxyphenyl)methyl]amino]butanamide
CID 132634698
(2R)-N-tert-butyl-2-[[2-(N-(4-chlorophenyl)sulfonyl-3-methylanilino)acetyl]-[(3-methoxyphenyl)methyl]amino]-3-phenylpropanamide
CID 125091206
N-tert-butyl-2-[[2-(4-ethoxy-N-(4-methylphenyl)sulfonylanilino)acetyl]-[(3-methoxyphenyl)methyl]amino]-3-phenylpropanamide
CID 133197973
N-tert-butyl-2-[(3-methoxyphenyl)methyl-[2-(4-methyl-N-(4-methylsulfanylphenyl)sulfonylanilino)acetyl]amino]-3-phenylpropanamide
CID 133198040
N-tert-butyl-2-[[2-(2-ethyl-N-(4-methylphenyl)sulfonylanilino)acetyl]-[(3-methoxyphenyl)methyl]amino]-3-phenylpropanamide
CID 133197963
2-[[2-[N-(benzenesulfonyl)-3-bromoanilino]acetyl]-[(3-methoxyphenyl)methyl]amino]-N-tert-butyl-3-phenylpropanamide
CID 133197925
N-tert-butyl-2-[[2-(N-(4-methoxyphenyl)sulfonylanilino)acetyl]-[(4-methylphenyl)methyl]amino]-3-phenylpropanamide
CID 133147563

Frequently Asked Questions

What is the IUPAC name of N-tert-butyl-2-[[2-(3-methoxy-N-(4-methylphenyl)sulfonylanilino)acetyl]-[(3-methoxyphenyl)methyl]amino]-3-phenylpropanamide?
The IUPAC name of N-tert-butyl-2-[[2-(3-methoxy-N-(4-methylphenyl)sulfonylanilino)acetyl]-[(3-methoxyphenyl)methyl]amino]-3-phenylpropanamide (CID 133197970) is N-tert-butyl-2-[[2-(3-methoxy-N-(4-methylphenyl)sulfonylanilino)acetyl]-[(3-methoxyphenyl)methyl]amino]-3-phenylpropanamide.
What is the SMILES notation for N-tert-butyl-2-[[2-(3-methoxy-N-(4-methylphenyl)sulfonylanilino)acetyl]-[(3-methoxyphenyl)methyl]amino]-3-phenylpropanamide?
The canonical SMILES for N-tert-butyl-2-[[2-(3-methoxy-N-(4-methylphenyl)sulfonylanilino)acetyl]-[(3-methoxyphenyl)methyl]amino]-3-phenylpropanamide is COc1cccc(CN(C(=O)CN(c2cccc(OC)c2)S(=O)(=O)c2ccc(C)cc2)C(Cc2ccccc2)C(=O)NC(C)(C)C)c1.
What is the InChIKey of N-tert-butyl-2-[[2-(3-methoxy-N-(4-methylphenyl)sulfonylanilino)acetyl]-[(3-methoxyphenyl)methyl]amino]-3-phenylpropanamide?
The InChIKey is MEKMWWUNRCNSAE-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H43N3O6S/c1-27-18-20-33(21-19-27)47(43,44)40(30-15-11-17-32(24-30)46-6)26-35(41)39(25-29-14-10-16-31(22-29)45-5)34(36(42)38-37(2,3)4)23-28-12-8-7-9-13-28/h7-22,24,34H,23,25-26H2,1-6H3,(H,38,42).
What are the key properties of N-tert-butyl-2-[[2-(3-methoxy-N-(4-methylphenyl)sulfonylanilino)acetyl]-[(3-methoxyphenyl)methyl]amino]-3-phenylpropanamide?
N-tert-butyl-2-[[2-(3-methoxy-N-(4-methylphenyl)sulfonylanilino)acetyl]-[(3-methoxyphenyl)methyl]amino]-3-phenylpropanamide has a molecular weight of 657.83 g/mol, XLogP of 5.76, 13 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-tert-butyl-2-[[2-(3-methoxy-N-(4-methylphenyl)sulfonylanilino)acetyl]-[(3-methoxyphenyl)methyl]amino]-3-phenylpropanamide is sourced from PubChem (CID 133197970), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).