N-ethyl-2-[(3-methoxyphenyl)methyl-[2-(4-methyl-N-methylsulfonylanilino)acetyl]amino]-3-phenylpropanamide

C29H35N3O5S — CID 132624858

IUPACN-ethyl-2-[(3-methoxyphenyl)methyl-[2-(4-methyl-N-methylsulfonylanilino)acetyl]amino]-3-phenylpropanamide
SMILESCCNC(=O)C(Cc1ccccc1)N(Cc1cccc(OC)c1)C(=O)CN(c1ccc(C)cc1)S(C)(=O)=O
InChIInChI=1S/C29H35N3O5S/c1-5-30-29(34)27(19-23-10-7-6-8-11-23)31(20-24-12-9-13-26(18-24)37-3)28(33)21-32(38(4,35)36)25-16-14-22(2)15-17-25/h6-18,27H,5,19-21H2,1-4H3,(H,30,34)
InChIKeyMLAMAAHMJDRYNZ-UHFFFAOYSA-N
MW537.68 g/mol
LogP3.55
Rot. Bonds12

About N-ethyl-2-[(3-methoxyphenyl)methyl-[2-(4-methyl-N-methylsulfonylanilino)acetyl]amino]-3-phenylpropanamide

N-ethyl-2-[(3-methoxyphenyl)methyl-[2-(4-methyl-N-methylsulfonylanilino)acetyl]amino]-3-phenylpropanamide (PubChem CID 132624858) has the molecular formula C29H35N3O5S and a molecular weight of 537.68 g/mol. Its IUPAC name is N-ethyl-2-[(3-methoxyphenyl)methyl-[2-(4-methyl-N-methylsulfonylanilino)acetyl]amino]-3-phenylpropanamide.

Molecular Properties

Compound NameN-ethyl-2-[(3-methoxyphenyl)methyl-[2-(4-methyl-N-methylsulfonylanilino)acetyl]amino]-3-phenylpropanamide
PubChem CID132624858
Molecular FormulaC29H35N3O5S
Molecular Weight537.68 g/mol
Exact Mass537.23
IUPAC NameN-ethyl-2-[(3-methoxyphenyl)methyl-[2-(4-methyl-N-methylsulfonylanilino)acetyl]amino]-3-phenylpropanamide
SMILESCCNC(=O)C(Cc1ccccc1)N(Cc1cccc(OC)c1)C(=O)CN(c1ccc(C)cc1)S(C)(=O)=O
InChIInChI=1S/C29H35N3O5S/c1-5-30-29(34)27(19-23-10-7-6-8-11-23)31(20-24-12-9-13-26(18-24)37-3)28(33)21-32(38(4,35)36)25-16-14-22(2)15-17-25/h6-18,27H,5,19-21H2,1-4H3,(H,30,34)
InChIKeyMLAMAAHMJDRYNZ-UHFFFAOYSA-N
XLogP3.55
TPSA96.02 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500537.68
LogP ≤ 53.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

N-ethyl-2-[[2-(4-fluoro-N-(4-methylphenyl)sulfonylanilino)acetyl]-[(3-methoxyphenyl)methyl]amino]-3-phenylpropanamide
CID 132638748
2-[[2-(4-methoxy-N-methylsulfonylanilino)acetyl]-[(3-methoxyphenyl)methyl]amino]-N-(2-methylpropyl)-3-phenylpropanamide
CID 133225388
2-[(3-bromophenyl)methyl-[2-(3-methoxy-N-methylsulfonylanilino)acetyl]amino]-N-ethyl-3-phenylpropanamide
CID 132635978
(2S)-N-butyl-2-[(3-methoxyphenyl)methyl-[2-(4-methyl-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]-3-phenylpropanamide
CID 100707983
(2R)-2-[[2-[N-(benzenesulfonyl)-4-methylanilino]acetyl]-[(3-methoxyphenyl)methyl]amino]-N-butyl-3-phenylpropanamide
CID 100707118
(2R)-N-butyl-2-[[2-(4-ethoxy-N-methylsulfonylanilino)acetyl]-[(3-methoxyphenyl)methyl]amino]-3-phenylpropanamide
CID 100709060
(2S)-N-butyl-2-[(3-methoxyphenyl)methyl-[2-(3-methyl-N-methylsulfonylanilino)acetyl]amino]-3-phenylpropanamide
CID 100708708
2-[(3-methoxyphenyl)methyl-[2-(N-methylsulfonyl-4-phenoxyanilino)acetyl]amino]-N-(2-methylpropyl)-3-phenylpropanamide
CID 133225408
N-ethyl-2-[[2-(2-ethyl-N-(4-methylphenyl)sulfonylanilino)acetyl]-[(3-methoxyphenyl)methyl]amino]-3-phenylpropanamide
CID 132640349
2-[(3-methoxyphenyl)methyl-[2-(4-methyl-N-methylsulfonylanilino)acetyl]amino]-N-methylbutanamide
CID 132676208
N-butyl-2-[[2-(4-methoxy-N-(4-methylphenyl)sulfonylanilino)acetyl]-[(3-methoxyphenyl)methyl]amino]-3-phenylpropanamide
CID 133204594
2-[[2-(4-chloro-N-methylsulfonylanilino)acetyl]-[(3-methoxyphenyl)methyl]amino]-N-ethylbutanamide
CID 132679438

Frequently Asked Questions

What is the IUPAC name of N-ethyl-2-[(3-methoxyphenyl)methyl-[2-(4-methyl-N-methylsulfonylanilino)acetyl]amino]-3-phenylpropanamide?
The IUPAC name of N-ethyl-2-[(3-methoxyphenyl)methyl-[2-(4-methyl-N-methylsulfonylanilino)acetyl]amino]-3-phenylpropanamide (CID 132624858) is N-ethyl-2-[(3-methoxyphenyl)methyl-[2-(4-methyl-N-methylsulfonylanilino)acetyl]amino]-3-phenylpropanamide.
What is the SMILES notation for N-ethyl-2-[(3-methoxyphenyl)methyl-[2-(4-methyl-N-methylsulfonylanilino)acetyl]amino]-3-phenylpropanamide?
The canonical SMILES for N-ethyl-2-[(3-methoxyphenyl)methyl-[2-(4-methyl-N-methylsulfonylanilino)acetyl]amino]-3-phenylpropanamide is CCNC(=O)C(Cc1ccccc1)N(Cc1cccc(OC)c1)C(=O)CN(c1ccc(C)cc1)S(C)(=O)=O.
What is the InChIKey of N-ethyl-2-[(3-methoxyphenyl)methyl-[2-(4-methyl-N-methylsulfonylanilino)acetyl]amino]-3-phenylpropanamide?
The InChIKey is MLAMAAHMJDRYNZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H35N3O5S/c1-5-30-29(34)27(19-23-10-7-6-8-11-23)31(20-24-12-9-13-26(18-24)37-3)28(33)21-32(38(4,35)36)25-16-14-22(2)15-17-25/h6-18,27H,5,19-21H2,1-4H3,(H,30,34).
What are the key properties of N-ethyl-2-[(3-methoxyphenyl)methyl-[2-(4-methyl-N-methylsulfonylanilino)acetyl]amino]-3-phenylpropanamide?
N-ethyl-2-[(3-methoxyphenyl)methyl-[2-(4-methyl-N-methylsulfonylanilino)acetyl]amino]-3-phenylpropanamide has a molecular weight of 537.68 g/mol, XLogP of 3.55, 12 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-ethyl-2-[(3-methoxyphenyl)methyl-[2-(4-methyl-N-methylsulfonylanilino)acetyl]amino]-3-phenylpropanamide is sourced from PubChem (CID 132624858), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).