2-benzylsulfanyl-2-(methoxymethyl)-N-[(2S)-3-(4-methoxyphenyl)-1-(methylamino)-1-oxopropan-2-yl]-4-methyl-N-phenylpentanamide

C32H40N2O4S — CID 22844717

IUPAC2-benzylsulfanyl-2-(methoxymethyl)-N-[(2S)-3-(4-methoxyphenyl)-1-(methylamino)-1-oxopropan-2-yl]-4-methyl-N-phenylpentanamide
SMILESCNC(=O)[C@H](Cc1ccc(OC)cc1)N(C(=O)C(COC)(CC(C)C)SCc1ccccc1)c1ccccc1
InChIInChI=1S/C32H40N2O4S/c1-24(2)21-32(23-37-4,39-22-26-12-8-6-9-13-26)31(36)34(27-14-10-7-11-15-27)29(30(35)33-3)20-25-16-18-28(38-5)19-17-25/h6-19,24,29H,20-23H2,1-5H3,(H,33,35)/t29-,32?/m0/s1
InChIKeyOOSUTPHPTXMHQD-QGFKTNLFSA-N
MW548.75 g/mol
LogP5.75
Rot. Bonds14

About 2-benzylsulfanyl-2-(methoxymethyl)-N-[(2S)-3-(4-methoxyphenyl)-1-(methylamino)-1-oxopropan-2-yl]-4-methyl-N-phenylpentanamide

2-benzylsulfanyl-2-(methoxymethyl)-N-[(2S)-3-(4-methoxyphenyl)-1-(methylamino)-1-oxopropan-2-yl]-4-methyl-N-phenylpentanamide (PubChem CID 22844717) has the molecular formula C32H40N2O4S and a molecular weight of 548.75 g/mol. Its IUPAC name is 2-benzylsulfanyl-2-(methoxymethyl)-N-[(2S)-3-(4-methoxyphenyl)-1-(methylamino)-1-oxopropan-2-yl]-4-methyl-N-phenylpentanamide.

Molecular Properties

Compound Name2-benzylsulfanyl-2-(methoxymethyl)-N-[(2S)-3-(4-methoxyphenyl)-1-(methylamino)-1-oxopropan-2-yl]-4-methyl-N-phenylpentanamide
PubChem CID22844717
Molecular FormulaC32H40N2O4S
Molecular Weight548.75 g/mol
Exact Mass548.27
IUPAC Name2-benzylsulfanyl-2-(methoxymethyl)-N-[(2S)-3-(4-methoxyphenyl)-1-(methylamino)-1-oxopropan-2-yl]-4-methyl-N-phenylpentanamide
SMILESCNC(=O)[C@H](Cc1ccc(OC)cc1)N(C(=O)C(COC)(CC(C)C)SCc1ccccc1)c1ccccc1
InChIInChI=1S/C32H40N2O4S/c1-24(2)21-32(23-37-4,39-22-26-12-8-6-9-13-26)31(36)34(27-14-10-7-11-15-27)29(30(35)33-3)20-25-16-18-28(38-5)19-17-25/h6-19,24,29H,20-23H2,1-5H3,(H,33,35)/t29-,32?/m0/s1
InChIKeyOOSUTPHPTXMHQD-QGFKTNLFSA-N
XLogP5.75
TPSA67.87 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds14
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500548.75
LogP ≤ 55.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 2-benzylsulfanyl-2-(methoxymethyl)-N-[(2S)-3-(4-methoxyphenyl)-1-(methylamino)-1-oxopropan-2-yl]-4-methyl-N-phenylpentanamide 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

4-Ethoxy-1-mercaptomethyl-cyclohexanecarboxylic acid [(S)-1-(4-methoxy-phenylcarbamoyl)-2-phenyl-ethyl]-amide
CID 44302960
4-Ethoxy-1-mercaptomethyl-cyclohexanecarboxylic acid [(S)-2-(4-methoxy-phenyl)-1-phenylcarbamoyl-ethyl]-amide
CID 44303159
2-(2-(4-methoxyphenyl)-4-oxo-3,4-dihydrobenzo[b][1,4]thiazepin-5(2H)-yl)-N-(4-(trifluoromethyl)phenyl)acetamide
CID 16010409
N-(4-{2-[(4-methoxybenzyl)amino]-2-oxoethyl}phenyl)-2-methyl-5,6-dihydro-1,4-oxathiine-3-carboxamide
CID 22554134
2-[(2-benzhydrylsulfanylacetyl)-methylamino]-N-(4-methoxyphenyl)acetamide
CID 25163128
N-(4-methoxyphenyl)-3-(3-methyl-1,4-dioxonaphthalen-2-yl)sulfanyl-N-[2-oxo-2-(3-phenyltellanylpropylamino)ethyl]propanamide
CID 44226544
N-[(2S)-1-anilino-3-(4-ethoxyphenyl)-1-oxopropan-2-yl]-4-ethoxy-1-(sulfanylmethyl)cyclohexane-1-carboxamide
CID 44303135
H-D-Ala-hPhe-Leu-NHPh(4-OMe)
CID 44356737
N'-[(2S)-1-[[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]-N-(4-heptoxyphenyl)butanediamide
CID 60150482
trans-(1R,2R)-N-[(2S)-2-amino-4-methylpentyl]-N-[4-(4-methoxyphenyl)phenyl]-2-phenylcyclopropane-1-carboxamide
CID 118727660
trans-(1R,2R)-N-[(2S,3S)-2-amino-3-methylpentyl]-N-[4-(4-methoxyphenyl)phenyl]-2-phenylcyclopropane-1-carboxamide
CID 118727677
decanoyl-Ala-Tyr(Me)-Leu-CONHPh
CID 162655840

Frequently Asked Questions

What is the IUPAC name of 2-benzylsulfanyl-2-(methoxymethyl)-N-[(2S)-3-(4-methoxyphenyl)-1-(methylamino)-1-oxopropan-2-yl]-4-methyl-N-phenylpentanamide?
The IUPAC name of 2-benzylsulfanyl-2-(methoxymethyl)-N-[(2S)-3-(4-methoxyphenyl)-1-(methylamino)-1-oxopropan-2-yl]-4-methyl-N-phenylpentanamide (CID 22844717) is 2-benzylsulfanyl-2-(methoxymethyl)-N-[(2S)-3-(4-methoxyphenyl)-1-(methylamino)-1-oxopropan-2-yl]-4-methyl-N-phenylpentanamide.
What is the SMILES notation for 2-benzylsulfanyl-2-(methoxymethyl)-N-[(2S)-3-(4-methoxyphenyl)-1-(methylamino)-1-oxopropan-2-yl]-4-methyl-N-phenylpentanamide?
The canonical SMILES for 2-benzylsulfanyl-2-(methoxymethyl)-N-[(2S)-3-(4-methoxyphenyl)-1-(methylamino)-1-oxopropan-2-yl]-4-methyl-N-phenylpentanamide is CNC(=O)[C@H](Cc1ccc(OC)cc1)N(C(=O)C(COC)(CC(C)C)SCc1ccccc1)c1ccccc1.
What is the InChIKey of 2-benzylsulfanyl-2-(methoxymethyl)-N-[(2S)-3-(4-methoxyphenyl)-1-(methylamino)-1-oxopropan-2-yl]-4-methyl-N-phenylpentanamide?
The InChIKey is OOSUTPHPTXMHQD-QGFKTNLFSA-N. The full InChI is InChI=1S/C32H40N2O4S/c1-24(2)21-32(23-37-4,39-22-26-12-8-6-9-13-26)31(36)34(27-14-10-7-11-15-27)29(30(35)33-3)20-25-16-18-28(38-5)19-17-25/h6-19,24,29H,20-23H2,1-5H3,(H,33,35)/t29-,32?/m0/s1.
What are the key properties of 2-benzylsulfanyl-2-(methoxymethyl)-N-[(2S)-3-(4-methoxyphenyl)-1-(methylamino)-1-oxopropan-2-yl]-4-methyl-N-phenylpentanamide?
2-benzylsulfanyl-2-(methoxymethyl)-N-[(2S)-3-(4-methoxyphenyl)-1-(methylamino)-1-oxopropan-2-yl]-4-methyl-N-phenylpentanamide has a molecular weight of 548.75 g/mol, XLogP of 5.75, 14 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-benzylsulfanyl-2-(methoxymethyl)-N-[(2S)-3-(4-methoxyphenyl)-1-(methylamino)-1-oxopropan-2-yl]-4-methyl-N-phenylpentanamide is sourced from PubChem (CID 22844717), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).