2-[(3R,14R,17S,18R,20S)-19,19-dimethyl-2,16-dioxo-3-[2-oxo-3-[1-(2-propan-2-ylsulfonylpropan-2-yl)cyclohexyl]propyl]-1-azatricyclo[15.4.0.018,20]henicosan-14-yl]-2-oxo-N-propylacetamide

C42H70N2O7S — CID 58311032

IUPAC2-[(3R,14R,17S,18R,20S)-19,19-dimethyl-2,16-dioxo-3-[2-oxo-3-[1-(2-propan-2-ylsulfonylpropan-2-yl)cyclohexyl]propyl]-1-azatricyclo[15.4.0.018,20]henicosan-14-yl]-2-oxo-N-propylacetamide
SMILESCCCNC(=O)C(=O)[C@@H]1CCCCCCCCCC[C@H](CC(=O)CC2(C(C)(C)S(=O)(=O)C(C)C)CCCCC2)C(=O)N2C[C@H]3[C@@H]([C@H]2C(=O)C1)C3(C)C
InChIInChI=1S/C42H70N2O7S/c1-8-24-43-38(48)37(47)30-20-16-13-11-9-10-12-14-17-21-31(39(49)44-28-33-35(40(33,4)5)36(44)34(46)26-30)25-32(45)27-42(22-18-15-19-23-42)41(6,7)52(50,51)29(2)3/h29-31,33,35-36H,8-28H2,1-7H3,(H,43,48)/t30-,31-,33+,35+,36-/m1/s1
InChIKeyVLLGHJZIZZGLSH-FZTZKYJBSA-N
MW747.10 g/mol
LogP7.57
Rot. Bonds11

About 2-[(3R,14R,17S,18R,20S)-19,19-dimethyl-2,16-dioxo-3-[2-oxo-3-[1-(2-propan-2-ylsulfonylpropan-2-yl)cyclohexyl]propyl]-1-azatricyclo[15.4.0.018,20]henicosan-14-yl]-2-oxo-N-propylacetamide

2-[(3R,14R,17S,18R,20S)-19,19-dimethyl-2,16-dioxo-3-[2-oxo-3-[1-(2-propan-2-ylsulfonylpropan-2-yl)cyclohexyl]propyl]-1-azatricyclo[15.4.0.018,20]henicosan-14-yl]-2-oxo-N-propylacetamide (PubChem CID 58311032) has the molecular formula C42H70N2O7S and a molecular weight of 747.10 g/mol. Its IUPAC name is 2-[(3R,14R,17S,18R,20S)-19,19-dimethyl-2,16-dioxo-3-[2-oxo-3-[1-(2-propan-2-ylsulfonylpropan-2-yl)cyclohexyl]propyl]-1-azatricyclo[15.4.0.018,20]henicosan-14-yl]-2-oxo-N-propylacetamide.

Molecular Properties

Compound Name2-[(3R,14R,17S,18R,20S)-19,19-dimethyl-2,16-dioxo-3-[2-oxo-3-[1-(2-propan-2-ylsulfonylpropan-2-yl)cyclohexyl]propyl]-1-azatricyclo[15.4.0.018,20]henicosan-14-yl]-2-oxo-N-propylacetamide
PubChem CID58311032
Molecular FormulaC42H70N2O7S
Molecular Weight747.10 g/mol
Exact Mass746.49
IUPAC Name2-[(3R,14R,17S,18R,20S)-19,19-dimethyl-2,16-dioxo-3-[2-oxo-3-[1-(2-propan-2-ylsulfonylpropan-2-yl)cyclohexyl]propyl]-1-azatricyclo[15.4.0.018,20]henicosan-14-yl]-2-oxo-N-propylacetamide
SMILESCCCNC(=O)C(=O)[C@@H]1CCCCCCCCCC[C@H](CC(=O)CC2(C(C)(C)S(=O)(=O)C(C)C)CCCCC2)C(=O)N2C[C@H]3[C@@H]([C@H]2C(=O)C1)C3(C)C
InChIInChI=1S/C42H70N2O7S/c1-8-24-43-38(48)37(47)30-20-16-13-11-9-10-12-14-17-21-31(39(49)44-28-33-35(40(33,4)5)36(44)34(46)26-30)25-32(45)27-42(22-18-15-19-23-42)41(6,7)52(50,51)29(2)3/h29-31,33,35-36H,8-28H2,1-7H3,(H,43,48)/t30-,31-,33+,35+,36-/m1/s1
InChIKeyVLLGHJZIZZGLSH-FZTZKYJBSA-N
XLogP7.57
TPSA134.76 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500747.10
LogP ≤ 57.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze 2-[(3R,14R,17S,18R,20S)-19,19-dimethyl-2,16-dioxo-3-[2-oxo-3-[1-(2-propan-2-ylsulfonylpropan-2-yl)cyclohexyl]propyl]-1-azatricyclo[15.4.0.018,20]henicosan-14-yl]-2-oxo-N-propylacetamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[(3R,14R,17S,18R,20S)-19,19-dimethyl-2,16-dioxo-3-[2-oxo-3-[1-(2-propan-2-ylsulfonylpropan-2-yl)cyclohexyl]propyl]-1-azatricyclo[15.4.0.018,20]henicosan-14-yl]-2-oxo-N-propylacetamide?
The IUPAC name of 2-[(3R,14R,17S,18R,20S)-19,19-dimethyl-2,16-dioxo-3-[2-oxo-3-[1-(2-propan-2-ylsulfonylpropan-2-yl)cyclohexyl]propyl]-1-azatricyclo[15.4.0.018,20]henicosan-14-yl]-2-oxo-N-propylacetamide (CID 58311032) is 2-[(3R,14R,17S,18R,20S)-19,19-dimethyl-2,16-dioxo-3-[2-oxo-3-[1-(2-propan-2-ylsulfonylpropan-2-yl)cyclohexyl]propyl]-1-azatricyclo[15.4.0.018,20]henicosan-14-yl]-2-oxo-N-propylacetamide.
What is the SMILES notation for 2-[(3R,14R,17S,18R,20S)-19,19-dimethyl-2,16-dioxo-3-[2-oxo-3-[1-(2-propan-2-ylsulfonylpropan-2-yl)cyclohexyl]propyl]-1-azatricyclo[15.4.0.018,20]henicosan-14-yl]-2-oxo-N-propylacetamide?
The canonical SMILES for 2-[(3R,14R,17S,18R,20S)-19,19-dimethyl-2,16-dioxo-3-[2-oxo-3-[1-(2-propan-2-ylsulfonylpropan-2-yl)cyclohexyl]propyl]-1-azatricyclo[15.4.0.018,20]henicosan-14-yl]-2-oxo-N-propylacetamide is CCCNC(=O)C(=O)[C@@H]1CCCCCCCCCC[C@H](CC(=O)CC2(C(C)(C)S(=O)(=O)C(C)C)CCCCC2)C(=O)N2C[C@H]3[C@@H]([C@H]2C(=O)C1)C3(C)C.
What is the InChIKey of 2-[(3R,14R,17S,18R,20S)-19,19-dimethyl-2,16-dioxo-3-[2-oxo-3-[1-(2-propan-2-ylsulfonylpropan-2-yl)cyclohexyl]propyl]-1-azatricyclo[15.4.0.018,20]henicosan-14-yl]-2-oxo-N-propylacetamide?
The InChIKey is VLLGHJZIZZGLSH-FZTZKYJBSA-N. The full InChI is InChI=1S/C42H70N2O7S/c1-8-24-43-38(48)37(47)30-20-16-13-11-9-10-12-14-17-21-31(39(49)44-28-33-35(40(33,4)5)36(44)34(46)26-30)25-32(45)27-42(22-18-15-19-23-42)41(6,7)52(50,51)29(2)3/h29-31,33,35-36H,8-28H2,1-7H3,(H,43,48)/t30-,31-,33+,35+,36-/m1/s1.
What are the key properties of 2-[(3R,14R,17S,18R,20S)-19,19-dimethyl-2,16-dioxo-3-[2-oxo-3-[1-(2-propan-2-ylsulfonylpropan-2-yl)cyclohexyl]propyl]-1-azatricyclo[15.4.0.018,20]henicosan-14-yl]-2-oxo-N-propylacetamide?
2-[(3R,14R,17S,18R,20S)-19,19-dimethyl-2,16-dioxo-3-[2-oxo-3-[1-(2-propan-2-ylsulfonylpropan-2-yl)cyclohexyl]propyl]-1-azatricyclo[15.4.0.018,20]henicosan-14-yl]-2-oxo-N-propylacetamide has a molecular weight of 747.10 g/mol, XLogP of 7.57, 11 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3R,14R,17S,18R,20S)-19,19-dimethyl-2,16-dioxo-3-[2-oxo-3-[1-(2-propan-2-ylsulfonylpropan-2-yl)cyclohexyl]propyl]-1-azatricyclo[15.4.0.018,20]henicosan-14-yl]-2-oxo-N-propylacetamide is sourced from PubChem (CID 58311032), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).