3-cyclobutyl-N-[(1S)-1-(4-methylcyclohexyl)-2-oxo-2-[[2'-oxo-1'-(2-trimethylsilylethoxymethyl)spiro[oxane-4,3'-pyrrolo[3,2-c]pyridine]-6'-yl]amino]ethyl]-1,2-oxazole-4-carboxamide

C34H49N5O6Si — CID 150110774

IUPAC3-cyclobutyl-N-[(1S)-1-(4-methylcyclohexyl)-2-oxo-2-[[2'-oxo-1'-(2-trimethylsilylethoxymethyl)spiro[oxane-4,3'-pyrrolo[3,2-c]pyridine]-6'-yl]amino]ethyl]-1,2-oxazole-4-carboxamide
SMILESCC1CCC([C@H](NC(=O)c2conc2C2CCC2)C(=O)Nc2cc3c(cn2)C2(CCOCC2)C(=O)N3COCC[Si](C)(C)C)CC1
InChIInChI=1S/C34H49N5O6Si/c1-22-8-10-24(11-9-22)30(37-31(40)25-20-45-38-29(25)23-6-5-7-23)32(41)36-28-18-27-26(19-35-28)34(12-14-43-15-13-34)33(42)39(27)21-44-16-17-46(2,3)4/h18-20,22-24,30H,5-17,21H2,1-4H3,(H,37,40)(H,35,36,41)/t22?,24?,30-/m0/s1
InChIKeyDXFBICSQAXUTQB-XUOXIDSFSA-N
MW651.88 g/mol
LogP5.61
Rot. Bonds11

About 3-cyclobutyl-N-[(1S)-1-(4-methylcyclohexyl)-2-oxo-2-[[2'-oxo-1'-(2-trimethylsilylethoxymethyl)spiro[oxane-4,3'-pyrrolo[3,2-c]pyridine]-6'-yl]amino]ethyl]-1,2-oxazole-4-carboxamide

3-cyclobutyl-N-[(1S)-1-(4-methylcyclohexyl)-2-oxo-2-[[2'-oxo-1'-(2-trimethylsilylethoxymethyl)spiro[oxane-4,3'-pyrrolo[3,2-c]pyridine]-6'-yl]amino]ethyl]-1,2-oxazole-4-carboxamide (PubChem CID 150110774) has the molecular formula C34H49N5O6Si and a molecular weight of 651.88 g/mol. Its IUPAC name is 3-cyclobutyl-N-[(1S)-1-(4-methylcyclohexyl)-2-oxo-2-[[2'-oxo-1'-(2-trimethylsilylethoxymethyl)spiro[oxane-4,3'-pyrrolo[3,2-c]pyridine]-6'-yl]amino]ethyl]-1,2-oxazole-4-carboxamide.

Molecular Properties

Compound Name3-cyclobutyl-N-[(1S)-1-(4-methylcyclohexyl)-2-oxo-2-[[2'-oxo-1'-(2-trimethylsilylethoxymethyl)spiro[oxane-4,3'-pyrrolo[3,2-c]pyridine]-6'-yl]amino]ethyl]-1,2-oxazole-4-carboxamide
PubChem CID150110774
Molecular FormulaC34H49N5O6Si
Molecular Weight651.88 g/mol
Exact Mass651.35
IUPAC Name3-cyclobutyl-N-[(1S)-1-(4-methylcyclohexyl)-2-oxo-2-[[2'-oxo-1'-(2-trimethylsilylethoxymethyl)spiro[oxane-4,3'-pyrrolo[3,2-c]pyridine]-6'-yl]amino]ethyl]-1,2-oxazole-4-carboxamide
SMILESCC1CCC([C@H](NC(=O)c2conc2C2CCC2)C(=O)Nc2cc3c(cn2)C2(CCOCC2)C(=O)N3COCC[Si](C)(C)C)CC1
InChIInChI=1S/C34H49N5O6Si/c1-22-8-10-24(11-9-22)30(37-31(40)25-20-45-38-29(25)23-6-5-7-23)32(41)36-28-18-27-26(19-35-28)34(12-14-43-15-13-34)33(42)39(27)21-44-16-17-46(2,3)4/h18-20,22-24,30H,5-17,21H2,1-4H3,(H,37,40)(H,35,36,41)/t22?,24?,30-/m0/s1
InChIKeyDXFBICSQAXUTQB-XUOXIDSFSA-N
XLogP5.61
TPSA135.89 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500651.88
LogP ≤ 55.61
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-cyclobutyl-N-[(1S)-1-(4-methylcyclohexyl)-2-oxo-2-[[2'-oxo-1'-(2-trimethylsilylethoxymethyl)spiro[oxane-4,3'-pyrrolo[3,2-c]pyridine]-6'-yl]amino]ethyl]-1,2-oxazole-4-carboxamide?
The IUPAC name of 3-cyclobutyl-N-[(1S)-1-(4-methylcyclohexyl)-2-oxo-2-[[2'-oxo-1'-(2-trimethylsilylethoxymethyl)spiro[oxane-4,3'-pyrrolo[3,2-c]pyridine]-6'-yl]amino]ethyl]-1,2-oxazole-4-carboxamide (CID 150110774) is 3-cyclobutyl-N-[(1S)-1-(4-methylcyclohexyl)-2-oxo-2-[[2'-oxo-1'-(2-trimethylsilylethoxymethyl)spiro[oxane-4,3'-pyrrolo[3,2-c]pyridine]-6'-yl]amino]ethyl]-1,2-oxazole-4-carboxamide.
What is the SMILES notation for 3-cyclobutyl-N-[(1S)-1-(4-methylcyclohexyl)-2-oxo-2-[[2'-oxo-1'-(2-trimethylsilylethoxymethyl)spiro[oxane-4,3'-pyrrolo[3,2-c]pyridine]-6'-yl]amino]ethyl]-1,2-oxazole-4-carboxamide?
The canonical SMILES for 3-cyclobutyl-N-[(1S)-1-(4-methylcyclohexyl)-2-oxo-2-[[2'-oxo-1'-(2-trimethylsilylethoxymethyl)spiro[oxane-4,3'-pyrrolo[3,2-c]pyridine]-6'-yl]amino]ethyl]-1,2-oxazole-4-carboxamide is CC1CCC([C@H](NC(=O)c2conc2C2CCC2)C(=O)Nc2cc3c(cn2)C2(CCOCC2)C(=O)N3COCC[Si](C)(C)C)CC1.
What is the InChIKey of 3-cyclobutyl-N-[(1S)-1-(4-methylcyclohexyl)-2-oxo-2-[[2'-oxo-1'-(2-trimethylsilylethoxymethyl)spiro[oxane-4,3'-pyrrolo[3,2-c]pyridine]-6'-yl]amino]ethyl]-1,2-oxazole-4-carboxamide?
The InChIKey is DXFBICSQAXUTQB-XUOXIDSFSA-N. The full InChI is InChI=1S/C34H49N5O6Si/c1-22-8-10-24(11-9-22)30(37-31(40)25-20-45-38-29(25)23-6-5-7-23)32(41)36-28-18-27-26(19-35-28)34(12-14-43-15-13-34)33(42)39(27)21-44-16-17-46(2,3)4/h18-20,22-24,30H,5-17,21H2,1-4H3,(H,37,40)(H,35,36,41)/t22?,24?,30-/m0/s1.
What are the key properties of 3-cyclobutyl-N-[(1S)-1-(4-methylcyclohexyl)-2-oxo-2-[[2'-oxo-1'-(2-trimethylsilylethoxymethyl)spiro[oxane-4,3'-pyrrolo[3,2-c]pyridine]-6'-yl]amino]ethyl]-1,2-oxazole-4-carboxamide?
3-cyclobutyl-N-[(1S)-1-(4-methylcyclohexyl)-2-oxo-2-[[2'-oxo-1'-(2-trimethylsilylethoxymethyl)spiro[oxane-4,3'-pyrrolo[3,2-c]pyridine]-6'-yl]amino]ethyl]-1,2-oxazole-4-carboxamide has a molecular weight of 651.88 g/mol, XLogP of 5.61, 11 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-cyclobutyl-N-[(1S)-1-(4-methylcyclohexyl)-2-oxo-2-[[2'-oxo-1'-(2-trimethylsilylethoxymethyl)spiro[oxane-4,3'-pyrrolo[3,2-c]pyridine]-6'-yl]amino]ethyl]-1,2-oxazole-4-carboxamide is sourced from PubChem (CID 150110774), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).