[(2S)-2-[[6,6-dimethyl-3-[(1-trimethylsilylcyclobutanecarbonyl)amino]-1,4-dihydropyrrolo[3,4-c]pyrrole-5-carbonyl]amino]-2-phenylethyl] hexadecanoate

C41H66N4O4Si — CID 158718642

IUPAC[(2S)-2-[[6,6-dimethyl-3-[(1-trimethylsilylcyclobutanecarbonyl)amino]-1,4-dihydropyrrolo[3,4-c]pyrrole-5-carbonyl]amino]-2-phenylethyl] hexadecanoate
SMILESCCCCCCCCCCCCCCCC(=O)OC[C@@H](NC(=O)N1CC2=C(CN=C2NC(=O)C2([Si](C)(C)C)CCC2)C1(C)C)c1ccccc1
InChIInChI=1S/C41H66N4O4Si/c1-7-8-9-10-11-12-13-14-15-16-17-18-22-26-36(46)49-31-35(32-24-20-19-21-25-32)43-39(48)45-30-33-34(40(45,2)3)29-42-37(33)44-38(47)41(27-23-28-41)50(4,5)6/h19-21,24-25,35H,7-18,22-23,26-31H2,1-6H3,(H,43,48)(H,42,44,47)/t35-/m1/s1
InChIKeyIJQDAEFKHLXLTN-PGUFJCEWSA-N
MW707.09 g/mol
LogP9.64
Rot. Bonds20

About [(2S)-2-[[6,6-dimethyl-3-[(1-trimethylsilylcyclobutanecarbonyl)amino]-1,4-dihydropyrrolo[3,4-c]pyrrole-5-carbonyl]amino]-2-phenylethyl] hexadecanoate

[(2S)-2-[[6,6-dimethyl-3-[(1-trimethylsilylcyclobutanecarbonyl)amino]-1,4-dihydropyrrolo[3,4-c]pyrrole-5-carbonyl]amino]-2-phenylethyl] hexadecanoate (PubChem CID 158718642) has the molecular formula C41H66N4O4Si and a molecular weight of 707.09 g/mol. Its IUPAC name is [(2S)-2-[[6,6-dimethyl-3-[(1-trimethylsilylcyclobutanecarbonyl)amino]-1,4-dihydropyrrolo[3,4-c]pyrrole-5-carbonyl]amino]-2-phenylethyl] hexadecanoate.

Molecular Properties

Compound Name[(2S)-2-[[6,6-dimethyl-3-[(1-trimethylsilylcyclobutanecarbonyl)amino]-1,4-dihydropyrrolo[3,4-c]pyrrole-5-carbonyl]amino]-2-phenylethyl] hexadecanoate
PubChem CID158718642
Molecular FormulaC41H66N4O4Si
Molecular Weight707.09 g/mol
Exact Mass706.49
IUPAC Name[(2S)-2-[[6,6-dimethyl-3-[(1-trimethylsilylcyclobutanecarbonyl)amino]-1,4-dihydropyrrolo[3,4-c]pyrrole-5-carbonyl]amino]-2-phenylethyl] hexadecanoate
SMILESCCCCCCCCCCCCCCCC(=O)OC[C@@H](NC(=O)N1CC2=C(CN=C2NC(=O)C2([Si](C)(C)C)CCC2)C1(C)C)c1ccccc1
InChIInChI=1S/C41H66N4O4Si/c1-7-8-9-10-11-12-13-14-15-16-17-18-22-26-36(46)49-31-35(32-24-20-19-21-25-32)43-39(48)45-30-33-34(40(45,2)3)29-42-37(33)44-38(47)41(27-23-28-41)50(4,5)6/h19-21,24-25,35H,7-18,22-23,26-31H2,1-6H3,(H,43,48)(H,42,44,47)/t35-/m1/s1
InChIKeyIJQDAEFKHLXLTN-PGUFJCEWSA-N
XLogP9.64
TPSA100.10 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds20
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500707.09
LogP ≤ 59.64
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}

Analyze [(2S)-2-[[6,6-dimethyl-3-[(1-trimethylsilylcyclobutanecarbonyl)amino]-1,4-dihydropyrrolo[3,4-c]pyrrole-5-carbonyl]amino]-2-phenylethyl] hexadecanoate 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

(2S)-2-[[6,6-dimethyl-3-[(1-trimethylsilylcyclobutanecarbonyl)amino]-1,4-dihydropyrrolo[3,4-c]pyrrole-5-carbonyl]amino]-2-phenylacetic acid
CID 159427353
N-[5-[(2R)-3-hydroxy-2-phenylpropanoyl]-6,6-dimethyl-1,4-dihydropyrrolo[3,4-c]pyrrol-3-yl]-1-trimethylsilylcyclobutane-1-carboxamide
CID 162158103
[(4R)-4-methyl-2-phenyl-5H-1,3-oxazol-4-yl]methyl dodecanoate
CID 98564890
N-[2-(dimethylamino)ethyl]-6,6-dimethyl-3-[3-[[4-(prop-2-enoylamino)benzoyl]amino]anilino]-1,4-dihydropyrrolo[3,4-c]pyrrole-5-carboxamide;N-[(1S)-2-(dimethylamino)-1-phenylethyl]-6,6-dimethyl-3-[3-[[3-(prop-2-enoylamino)benzoyl]amino]anilino]-1,4-dihydropyrrolo[3,4-c]pyrrole-5-carboxamide
CID 162175235
3-[(2-chlorothieno[3,2-d]pyrimidin-4-yl)amino]-N-[(R)-dimethylamino(phenyl)methyl]-6,6-dimethyl-1,4-dihydropyrrolo[3,4-c]pyrrole-5-carboxamide;sulfane
CID 158292873
4-[1-(2-dodecanoyloxy-1-phenylethoxy)-2,2,6,6-tetramethylpiperidin-4-yl]oxy-4-oxobutanoic acid
CID 139948137
3-hexadecanoyloxy-2-phenylpropanoic acid;8-methyl-8-azabicyclo[3.2.1]octane
CID 168994934
3-decanoyloxy-2-phenylpropanoic acid;8-methyl-8-azabicyclo[3.2.1]octane
CID 168994981
ethyl 5-[[2-(1,1-difluoroethyl)phenyl]carbamoyl]-6,6-dimethyl-3-[(1-trimethylsilylcyclobutanecarbonyl)amino]-4H-pyrrolo[3,4-c]pyrazole-2-carboxylate
CID 140883023
3-octadec-6-ynoyloxy-2-phenylpropanoic acid
CID 168994956
[(2S)-2-[[(1S,2S,5R,6R,7R)-3-(6-hydroxyhexyl)-4-oxo-2-[pentyl(prop-2-enyl)carbamoyl]-10-oxa-3-azatricyclo[5.2.1.01,5]decane-6-carbonyl]amino]-2-phenylethyl] pent-4-enoate
CID 23756916
8-methyl-8-azabicyclo[3.2.1]octane;3-[(E)-octadec-11-enoyl]oxy-2-phenylpropanoic acid
CID 168994946

Frequently Asked Questions

What is the IUPAC name of [(2S)-2-[[6,6-dimethyl-3-[(1-trimethylsilylcyclobutanecarbonyl)amino]-1,4-dihydropyrrolo[3,4-c]pyrrole-5-carbonyl]amino]-2-phenylethyl] hexadecanoate?
The IUPAC name of [(2S)-2-[[6,6-dimethyl-3-[(1-trimethylsilylcyclobutanecarbonyl)amino]-1,4-dihydropyrrolo[3,4-c]pyrrole-5-carbonyl]amino]-2-phenylethyl] hexadecanoate (CID 158718642) is [(2S)-2-[[6,6-dimethyl-3-[(1-trimethylsilylcyclobutanecarbonyl)amino]-1,4-dihydropyrrolo[3,4-c]pyrrole-5-carbonyl]amino]-2-phenylethyl] hexadecanoate.
What is the SMILES notation for [(2S)-2-[[6,6-dimethyl-3-[(1-trimethylsilylcyclobutanecarbonyl)amino]-1,4-dihydropyrrolo[3,4-c]pyrrole-5-carbonyl]amino]-2-phenylethyl] hexadecanoate?
The canonical SMILES for [(2S)-2-[[6,6-dimethyl-3-[(1-trimethylsilylcyclobutanecarbonyl)amino]-1,4-dihydropyrrolo[3,4-c]pyrrole-5-carbonyl]amino]-2-phenylethyl] hexadecanoate is CCCCCCCCCCCCCCCC(=O)OC[C@@H](NC(=O)N1CC2=C(CN=C2NC(=O)C2([Si](C)(C)C)CCC2)C1(C)C)c1ccccc1.
What is the InChIKey of [(2S)-2-[[6,6-dimethyl-3-[(1-trimethylsilylcyclobutanecarbonyl)amino]-1,4-dihydropyrrolo[3,4-c]pyrrole-5-carbonyl]amino]-2-phenylethyl] hexadecanoate?
The InChIKey is IJQDAEFKHLXLTN-PGUFJCEWSA-N. The full InChI is InChI=1S/C41H66N4O4Si/c1-7-8-9-10-11-12-13-14-15-16-17-18-22-26-36(46)49-31-35(32-24-20-19-21-25-32)43-39(48)45-30-33-34(40(45,2)3)29-42-37(33)44-38(47)41(27-23-28-41)50(4,5)6/h19-21,24-25,35H,7-18,22-23,26-31H2,1-6H3,(H,43,48)(H,42,44,47)/t35-/m1/s1.
What are the key properties of [(2S)-2-[[6,6-dimethyl-3-[(1-trimethylsilylcyclobutanecarbonyl)amino]-1,4-dihydropyrrolo[3,4-c]pyrrole-5-carbonyl]amino]-2-phenylethyl] hexadecanoate?
[(2S)-2-[[6,6-dimethyl-3-[(1-trimethylsilylcyclobutanecarbonyl)amino]-1,4-dihydropyrrolo[3,4-c]pyrrole-5-carbonyl]amino]-2-phenylethyl] hexadecanoate has a molecular weight of 707.09 g/mol, XLogP of 9.64, 20 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-2-[[6,6-dimethyl-3-[(1-trimethylsilylcyclobutanecarbonyl)amino]-1,4-dihydropyrrolo[3,4-c]pyrrole-5-carbonyl]amino]-2-phenylethyl] hexadecanoate is sourced from PubChem (CID 158718642), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).