2-[(4-methoxyphenyl)methyl-[2-(4-methyl-N-(4-methylsulfanylphenyl)sulfonylanilino)acetyl]amino]-N-(2-methylpropyl)butanamide

C32H41N3O5S2 — CID 132752579

IUPAC2-[(4-methoxyphenyl)methyl-[2-(4-methyl-N-(4-methylsulfanylphenyl)sulfonylanilino)acetyl]amino]-N-(2-methylpropyl)butanamide
SMILESCCC(C(=O)NCC(C)C)N(Cc1ccc(OC)cc1)C(=O)CN(c1ccc(C)cc1)S(=O)(=O)c1ccc(SC)cc1
InChIInChI=1S/C32H41N3O5S2/c1-7-30(32(37)33-20-23(2)3)34(21-25-10-14-27(40-5)15-11-25)31(36)22-35(26-12-8-24(4)9-13-26)42(38,39)29-18-16-28(41-6)17-19-29/h8-19,23,30H,7,20-22H2,1-6H3,(H,33,37)
InChIKeyGDWJYZVYVRLZDI-UHFFFAOYSA-N
MW611.83 g/mol
LogP5.50
Rot. Bonds14

About 2-[(4-methoxyphenyl)methyl-[2-(4-methyl-N-(4-methylsulfanylphenyl)sulfonylanilino)acetyl]amino]-N-(2-methylpropyl)butanamide

2-[(4-methoxyphenyl)methyl-[2-(4-methyl-N-(4-methylsulfanylphenyl)sulfonylanilino)acetyl]amino]-N-(2-methylpropyl)butanamide (PubChem CID 132752579) has the molecular formula C32H41N3O5S2 and a molecular weight of 611.83 g/mol. Its IUPAC name is 2-[(4-methoxyphenyl)methyl-[2-(4-methyl-N-(4-methylsulfanylphenyl)sulfonylanilino)acetyl]amino]-N-(2-methylpropyl)butanamide.

Molecular Properties

Compound Name2-[(4-methoxyphenyl)methyl-[2-(4-methyl-N-(4-methylsulfanylphenyl)sulfonylanilino)acetyl]amino]-N-(2-methylpropyl)butanamide
PubChem CID132752579
Molecular FormulaC32H41N3O5S2
Molecular Weight611.83 g/mol
Exact Mass611.25
IUPAC Name2-[(4-methoxyphenyl)methyl-[2-(4-methyl-N-(4-methylsulfanylphenyl)sulfonylanilino)acetyl]amino]-N-(2-methylpropyl)butanamide
SMILESCCC(C(=O)NCC(C)C)N(Cc1ccc(OC)cc1)C(=O)CN(c1ccc(C)cc1)S(=O)(=O)c1ccc(SC)cc1
InChIInChI=1S/C32H41N3O5S2/c1-7-30(32(37)33-20-23(2)3)34(21-25-10-14-27(40-5)15-11-25)31(36)22-35(26-12-8-24(4)9-13-26)42(38,39)29-18-16-28(41-6)17-19-29/h8-19,23,30H,7,20-22H2,1-6H3,(H,33,37)
InChIKeyGDWJYZVYVRLZDI-UHFFFAOYSA-N
XLogP5.50
TPSA96.02 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds14
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500611.83
LogP ≤ 55.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

2-[[2-(N-(4-methoxyphenyl)sulfonylanilino)acetyl]-[(4-methylphenyl)methyl]amino]-N-(2-methylpropyl)butanamide
CID 132742064
(2S)-2-[(4-methoxyphenyl)methyl-[2-(N-(4-methylphenyl)sulfonyl-4-phenoxyanilino)acetyl]amino]-N-(2-methylpropyl)butanamide
CID 100507728
2-[[2-(4-ethoxy-N-(4-methylsulfanylphenyl)sulfonylanilino)acetyl]-[(4-methylphenyl)methyl]amino]-N-propylbutanamide
CID 132696455
(2R)-N-[(2R)-butan-2-yl]-2-[(4-methoxyphenyl)methyl-[2-(4-methyl-N-(4-methylsulfanylphenyl)sulfonylanilino)acetyl]amino]propanamide
CID 100615053
(2S)-2-[[2-(3-chloro-4-methyl-N-(4-methylphenyl)sulfonylanilino)acetyl]-[(4-methoxyphenyl)methyl]amino]-N-(2-methylpropyl)butanamide
CID 100504621
2-[[2-(3-methoxy-N-(4-methylphenyl)sulfonylanilino)acetyl]-[(4-methoxyphenyl)methyl]amino]-N-(2-methylpropyl)butanamide
CID 132749200
2-[[2-(N-(4-methoxyphenyl)sulfonyl-4-methylanilino)acetyl]-[(4-methylphenyl)methyl]amino]-N-methylbutanamide
CID 132685903
(2R)-2-[[2-(N-(4-ethoxyphenyl)sulfonyl-4-fluoroanilino)acetyl]-[(4-methylphenyl)methyl]amino]-N-(2-methylpropyl)butanamide
CID 125078192
2-[(4-fluorophenyl)methyl-[2-(N-(4-methoxyphenyl)sulfonyl-4-methylanilino)acetyl]amino]-N-propylbutanamide
CID 132691160
(2S)-2-[(4-fluorophenyl)methyl-[2-(N-(4-methoxyphenyl)sulfonyl-4-methylanilino)acetyl]amino]-N-propylbutanamide
CID 100580157
2-[[2-(4-methoxy-N-(4-methylphenyl)sulfonylanilino)acetyl]-[(4-methylphenyl)methyl]amino]-N-(2-methylpropyl)-3-phenylpropanamide
CID 133233267
2-[[2-(4-fluoro-N-(4-methoxyphenyl)sulfonylanilino)acetyl]-[(4-methylphenyl)methyl]amino]-N-(2-methylpropyl)propanamide
CID 132743009

Frequently Asked Questions

What is the IUPAC name of 2-[(4-methoxyphenyl)methyl-[2-(4-methyl-N-(4-methylsulfanylphenyl)sulfonylanilino)acetyl]amino]-N-(2-methylpropyl)butanamide?
The IUPAC name of 2-[(4-methoxyphenyl)methyl-[2-(4-methyl-N-(4-methylsulfanylphenyl)sulfonylanilino)acetyl]amino]-N-(2-methylpropyl)butanamide (CID 132752579) is 2-[(4-methoxyphenyl)methyl-[2-(4-methyl-N-(4-methylsulfanylphenyl)sulfonylanilino)acetyl]amino]-N-(2-methylpropyl)butanamide.
What is the SMILES notation for 2-[(4-methoxyphenyl)methyl-[2-(4-methyl-N-(4-methylsulfanylphenyl)sulfonylanilino)acetyl]amino]-N-(2-methylpropyl)butanamide?
The canonical SMILES for 2-[(4-methoxyphenyl)methyl-[2-(4-methyl-N-(4-methylsulfanylphenyl)sulfonylanilino)acetyl]amino]-N-(2-methylpropyl)butanamide is CCC(C(=O)NCC(C)C)N(Cc1ccc(OC)cc1)C(=O)CN(c1ccc(C)cc1)S(=O)(=O)c1ccc(SC)cc1.
What is the InChIKey of 2-[(4-methoxyphenyl)methyl-[2-(4-methyl-N-(4-methylsulfanylphenyl)sulfonylanilino)acetyl]amino]-N-(2-methylpropyl)butanamide?
The InChIKey is GDWJYZVYVRLZDI-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H41N3O5S2/c1-7-30(32(37)33-20-23(2)3)34(21-25-10-14-27(40-5)15-11-25)31(36)22-35(26-12-8-24(4)9-13-26)42(38,39)29-18-16-28(41-6)17-19-29/h8-19,23,30H,7,20-22H2,1-6H3,(H,33,37).
What are the key properties of 2-[(4-methoxyphenyl)methyl-[2-(4-methyl-N-(4-methylsulfanylphenyl)sulfonylanilino)acetyl]amino]-N-(2-methylpropyl)butanamide?
2-[(4-methoxyphenyl)methyl-[2-(4-methyl-N-(4-methylsulfanylphenyl)sulfonylanilino)acetyl]amino]-N-(2-methylpropyl)butanamide has a molecular weight of 611.83 g/mol, XLogP of 5.50, 14 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-methoxyphenyl)methyl-[2-(4-methyl-N-(4-methylsulfanylphenyl)sulfonylanilino)acetyl]amino]-N-(2-methylpropyl)butanamide is sourced from PubChem (CID 132752579), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).