N-[2-[4-[[2-[2,2-dimethyl-3-(methylamino)propoxy]-2-methylpropyl]amino]-2,2-dimethyl-4-oxobutoxy]-2-methylpropyl]-4-[4,4-dimethyl-2-[(4-methylphenyl)sulfanylmethyl]pentanoyl]benzamide

C42H67N3O5S — CID 139307078

IUPACN-[2-[4-[[2-[2,2-dimethyl-3-(methylamino)propoxy]-2-methylpropyl]amino]-2,2-dimethyl-4-oxobutoxy]-2-methylpropyl]-4-[4,4-dimethyl-2-[(4-methylphenyl)sulfanylmethyl]pentanoyl]benzamide
SMILESCNCC(C)(C)COC(C)(C)CNC(=O)CC(C)(C)COC(C)(C)CNC(=O)c1ccc(C(=O)C(CSc2ccc(C)cc2)CC(C)(C)C)cc1
InChIInChI=1S/C42H67N3O5S/c1-30-14-20-34(21-15-30)51-24-33(22-38(2,3)4)36(47)31-16-18-32(19-17-31)37(48)45-27-42(11,12)49-28-39(5,6)23-35(46)44-26-41(9,10)50-29-40(7,8)25-43-13/h14-21,33,43H,22-29H2,1-13H3,(H,44,46)(H,45,48)
InChIKeyZUDPDHQSJCBCRT-UHFFFAOYSA-N
MW726.08 g/mol
LogP8.12
Rot. Bonds21

About N-[2-[4-[[2-[2,2-dimethyl-3-(methylamino)propoxy]-2-methylpropyl]amino]-2,2-dimethyl-4-oxobutoxy]-2-methylpropyl]-4-[4,4-dimethyl-2-[(4-methylphenyl)sulfanylmethyl]pentanoyl]benzamide

N-[2-[4-[[2-[2,2-dimethyl-3-(methylamino)propoxy]-2-methylpropyl]amino]-2,2-dimethyl-4-oxobutoxy]-2-methylpropyl]-4-[4,4-dimethyl-2-[(4-methylphenyl)sulfanylmethyl]pentanoyl]benzamide (PubChem CID 139307078) has the molecular formula C42H67N3O5S and a molecular weight of 726.08 g/mol. Its IUPAC name is N-[2-[4-[[2-[2,2-dimethyl-3-(methylamino)propoxy]-2-methylpropyl]amino]-2,2-dimethyl-4-oxobutoxy]-2-methylpropyl]-4-[4,4-dimethyl-2-[(4-methylphenyl)sulfanylmethyl]pentanoyl]benzamide.

Molecular Properties

Compound NameN-[2-[4-[[2-[2,2-dimethyl-3-(methylamino)propoxy]-2-methylpropyl]amino]-2,2-dimethyl-4-oxobutoxy]-2-methylpropyl]-4-[4,4-dimethyl-2-[(4-methylphenyl)sulfanylmethyl]pentanoyl]benzamide
PubChem CID139307078
Molecular FormulaC42H67N3O5S
Molecular Weight726.08 g/mol
Exact Mass725.48
IUPAC NameN-[2-[4-[[2-[2,2-dimethyl-3-(methylamino)propoxy]-2-methylpropyl]amino]-2,2-dimethyl-4-oxobutoxy]-2-methylpropyl]-4-[4,4-dimethyl-2-[(4-methylphenyl)sulfanylmethyl]pentanoyl]benzamide
SMILESCNCC(C)(C)COC(C)(C)CNC(=O)CC(C)(C)COC(C)(C)CNC(=O)c1ccc(C(=O)C(CSc2ccc(C)cc2)CC(C)(C)C)cc1
InChIInChI=1S/C42H67N3O5S/c1-30-14-20-34(21-15-30)51-24-33(22-38(2,3)4)36(47)31-16-18-32(19-17-31)37(48)45-27-42(11,12)49-28-39(5,6)23-35(46)44-26-41(9,10)50-29-40(7,8)25-43-13/h14-21,33,43H,22-29H2,1-13H3,(H,44,46)(H,45,48)
InChIKeyZUDPDHQSJCBCRT-UHFFFAOYSA-N
XLogP8.12
TPSA105.76 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds21
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500726.08
LogP ≤ 58.12
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Analyze N-[2-[4-[[2-[2,2-dimethyl-3-(methylamino)propoxy]-2-methylpropyl]amino]-2,2-dimethyl-4-oxobutoxy]-2-methylpropyl]-4-[4,4-dimethyl-2-[(4-methylphenyl)sulfanylmethyl]pentanoyl]benzamide with MolForge

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Related Compounds

2-[2-[[4-[3-(4-methylphenyl)sulfanyl-2-[(4-methylphenyl)sulfanylmethyl]propanoyl]benzoyl]amino]ethoxy]ethyl 2-bromo-2-methylpropanoate
CID 42602520
N-(2,5-dioxohexan-3-yl)-4-[3-(4-methylphenyl)sulfanyl-2-[(4-methylphenyl)sulfanylmethyl]propanoyl]benzamide
CID 129133580
ditert-butyl 2-[[4-[3-(4-methylphenyl)sulfanyl-2-[(4-methylphenyl)sulfanylmethyl]propanoyl]benzoyl]amino]butanedioate
CID 90111474
ethane;4-methyl-N-(2,2,2-trifluoroethyl)benzamide
CID 145192130
ethane;formic acid;4-methyl-N-(2,2,4-trimethyl-4-propan-2-yloxypentyl)benzamide
CID 168967177
N-(3-amino-2,2-dimethylpropyl)-4-ethylsulfanylbenzamide
CID 115271024
2-[2,2,4,4-tetramethyl-5-[2-[2-[[4-[3-(4-methylphenyl)sulfanyl-2-[(4-methylphenyl)sulfanylmethyl]propanoyl]benzoyl]amino]ethoxy]ethoxy]-5-oxopentanoyl]oxyethyl 2-(trimethylazaniumyl)ethyl phosphate
CID 59319483
N-[2,2-dimethyl-3-(methylamino)propyl]-4-ethylbenzamide
CID 115271137
N-(2-hydroxy-2-methylbutyl)-4-methylbenzamide
CID 65109665
4-amino-N-(2-ethoxy-2-methylpropyl)benzamide
CID 114940355
N-(2-amino-2-methylpropyl)-2-(4-methylphenyl)sulfanylacetamide;hydrochloride
CID 119625677
[(2S)-1-(4-methylphenyl)-1-oxopropan-2-yl] 2-[(4-chlorobenzoyl)amino]acetate
CID 7878798

Frequently Asked Questions

What is the IUPAC name of N-[2-[4-[[2-[2,2-dimethyl-3-(methylamino)propoxy]-2-methylpropyl]amino]-2,2-dimethyl-4-oxobutoxy]-2-methylpropyl]-4-[4,4-dimethyl-2-[(4-methylphenyl)sulfanylmethyl]pentanoyl]benzamide?
The IUPAC name of N-[2-[4-[[2-[2,2-dimethyl-3-(methylamino)propoxy]-2-methylpropyl]amino]-2,2-dimethyl-4-oxobutoxy]-2-methylpropyl]-4-[4,4-dimethyl-2-[(4-methylphenyl)sulfanylmethyl]pentanoyl]benzamide (CID 139307078) is N-[2-[4-[[2-[2,2-dimethyl-3-(methylamino)propoxy]-2-methylpropyl]amino]-2,2-dimethyl-4-oxobutoxy]-2-methylpropyl]-4-[4,4-dimethyl-2-[(4-methylphenyl)sulfanylmethyl]pentanoyl]benzamide.
What is the SMILES notation for N-[2-[4-[[2-[2,2-dimethyl-3-(methylamino)propoxy]-2-methylpropyl]amino]-2,2-dimethyl-4-oxobutoxy]-2-methylpropyl]-4-[4,4-dimethyl-2-[(4-methylphenyl)sulfanylmethyl]pentanoyl]benzamide?
The canonical SMILES for N-[2-[4-[[2-[2,2-dimethyl-3-(methylamino)propoxy]-2-methylpropyl]amino]-2,2-dimethyl-4-oxobutoxy]-2-methylpropyl]-4-[4,4-dimethyl-2-[(4-methylphenyl)sulfanylmethyl]pentanoyl]benzamide is CNCC(C)(C)COC(C)(C)CNC(=O)CC(C)(C)COC(C)(C)CNC(=O)c1ccc(C(=O)C(CSc2ccc(C)cc2)CC(C)(C)C)cc1.
What is the InChIKey of N-[2-[4-[[2-[2,2-dimethyl-3-(methylamino)propoxy]-2-methylpropyl]amino]-2,2-dimethyl-4-oxobutoxy]-2-methylpropyl]-4-[4,4-dimethyl-2-[(4-methylphenyl)sulfanylmethyl]pentanoyl]benzamide?
The InChIKey is ZUDPDHQSJCBCRT-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H67N3O5S/c1-30-14-20-34(21-15-30)51-24-33(22-38(2,3)4)36(47)31-16-18-32(19-17-31)37(48)45-27-42(11,12)49-28-39(5,6)23-35(46)44-26-41(9,10)50-29-40(7,8)25-43-13/h14-21,33,43H,22-29H2,1-13H3,(H,44,46)(H,45,48).
What are the key properties of N-[2-[4-[[2-[2,2-dimethyl-3-(methylamino)propoxy]-2-methylpropyl]amino]-2,2-dimethyl-4-oxobutoxy]-2-methylpropyl]-4-[4,4-dimethyl-2-[(4-methylphenyl)sulfanylmethyl]pentanoyl]benzamide?
N-[2-[4-[[2-[2,2-dimethyl-3-(methylamino)propoxy]-2-methylpropyl]amino]-2,2-dimethyl-4-oxobutoxy]-2-methylpropyl]-4-[4,4-dimethyl-2-[(4-methylphenyl)sulfanylmethyl]pentanoyl]benzamide has a molecular weight of 726.08 g/mol, XLogP of 8.12, 21 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[4-[[2-[2,2-dimethyl-3-(methylamino)propoxy]-2-methylpropyl]amino]-2,2-dimethyl-4-oxobutoxy]-2-methylpropyl]-4-[4,4-dimethyl-2-[(4-methylphenyl)sulfanylmethyl]pentanoyl]benzamide is sourced from PubChem (CID 139307078), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).