2-[(3R,14R,17S,18R,20S)-3-[(4S)-4-[(4,4-dimethyl-2-oxopiperidin-1-yl)methyl]-5,5-dimethyl-2-oxohexyl]-19,19-dimethyl-2,16-dioxo-1-azatricyclo[15.4.0.018,20]henicosan-14-yl]-2-oxo-N-propylacetamide

C43H71N3O6 — CID 58311105

IUPAC2-[(3R,14R,17S,18R,20S)-3-[(4S)-4-[(4,4-dimethyl-2-oxopiperidin-1-yl)methyl]-5,5-dimethyl-2-oxohexyl]-19,19-dimethyl-2,16-dioxo-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)C[C@H](CN2CCC(C)(C)CC2=O)C(C)(C)C)C(=O)N2C[C@H]3[C@@H]([C@H]2C(=O)C1)C3(C)C
InChIInChI=1S/C43H71N3O6/c1-9-21-44-39(51)38(50)29-18-16-14-12-10-11-13-15-17-19-30(40(52)46-28-33-36(43(33,7)8)37(46)34(48)24-29)23-32(47)25-31(41(2,3)4)27-45-22-20-42(5,6)26-35(45)49/h29-31,33,36-37H,9-28H2,1-8H3,(H,44,51)/t29-,30-,31-,33+,36+,37-/m1/s1
InChIKeyCFGVXPFWYMXKIH-FVKSWVPHSA-N
MW726.06 g/mol
LogP7.33
Rot. Bonds10

About 2-[(3R,14R,17S,18R,20S)-3-[(4S)-4-[(4,4-dimethyl-2-oxopiperidin-1-yl)methyl]-5,5-dimethyl-2-oxohexyl]-19,19-dimethyl-2,16-dioxo-1-azatricyclo[15.4.0.018,20]henicosan-14-yl]-2-oxo-N-propylacetamide

2-[(3R,14R,17S,18R,20S)-3-[(4S)-4-[(4,4-dimethyl-2-oxopiperidin-1-yl)methyl]-5,5-dimethyl-2-oxohexyl]-19,19-dimethyl-2,16-dioxo-1-azatricyclo[15.4.0.018,20]henicosan-14-yl]-2-oxo-N-propylacetamide (PubChem CID 58311105) has the molecular formula C43H71N3O6 and a molecular weight of 726.06 g/mol. Its IUPAC name is 2-[(3R,14R,17S,18R,20S)-3-[(4S)-4-[(4,4-dimethyl-2-oxopiperidin-1-yl)methyl]-5,5-dimethyl-2-oxohexyl]-19,19-dimethyl-2,16-dioxo-1-azatricyclo[15.4.0.018,20]henicosan-14-yl]-2-oxo-N-propylacetamide.

Molecular Properties

Compound Name2-[(3R,14R,17S,18R,20S)-3-[(4S)-4-[(4,4-dimethyl-2-oxopiperidin-1-yl)methyl]-5,5-dimethyl-2-oxohexyl]-19,19-dimethyl-2,16-dioxo-1-azatricyclo[15.4.0.018,20]henicosan-14-yl]-2-oxo-N-propylacetamide
PubChem CID58311105
Molecular FormulaC43H71N3O6
Molecular Weight726.06 g/mol
Exact Mass725.53
IUPAC Name2-[(3R,14R,17S,18R,20S)-3-[(4S)-4-[(4,4-dimethyl-2-oxopiperidin-1-yl)methyl]-5,5-dimethyl-2-oxohexyl]-19,19-dimethyl-2,16-dioxo-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)C[C@H](CN2CCC(C)(C)CC2=O)C(C)(C)C)C(=O)N2C[C@H]3[C@@H]([C@H]2C(=O)C1)C3(C)C
InChIInChI=1S/C43H71N3O6/c1-9-21-44-39(51)38(50)29-18-16-14-12-10-11-13-15-17-19-30(40(52)46-28-33-36(43(33,7)8)37(46)34(48)24-29)23-32(47)25-31(41(2,3)4)27-45-22-20-42(5,6)26-35(45)49/h29-31,33,36-37H,9-28H2,1-8H3,(H,44,51)/t29-,30-,31-,33+,36+,37-/m1/s1
InChIKeyCFGVXPFWYMXKIH-FVKSWVPHSA-N
XLogP7.33
TPSA120.93 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500726.06
LogP ≤ 57.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 2-[(3R,14R,17S,18R,20S)-3-[(4S)-4-[(4,4-dimethyl-2-oxopiperidin-1-yl)methyl]-5,5-dimethyl-2-oxohexyl]-19,19-dimethyl-2,16-dioxo-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)-3-[(4S)-4-[(4,4-dimethyl-2-oxopiperidin-1-yl)methyl]-5,5-dimethyl-2-oxohexyl]-19,19-dimethyl-2,16-dioxo-1-azatricyclo[15.4.0.018,20]henicosan-14-yl]-2-oxo-N-propylacetamide?
The IUPAC name of 2-[(3R,14R,17S,18R,20S)-3-[(4S)-4-[(4,4-dimethyl-2-oxopiperidin-1-yl)methyl]-5,5-dimethyl-2-oxohexyl]-19,19-dimethyl-2,16-dioxo-1-azatricyclo[15.4.0.018,20]henicosan-14-yl]-2-oxo-N-propylacetamide (CID 58311105) is 2-[(3R,14R,17S,18R,20S)-3-[(4S)-4-[(4,4-dimethyl-2-oxopiperidin-1-yl)methyl]-5,5-dimethyl-2-oxohexyl]-19,19-dimethyl-2,16-dioxo-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)-3-[(4S)-4-[(4,4-dimethyl-2-oxopiperidin-1-yl)methyl]-5,5-dimethyl-2-oxohexyl]-19,19-dimethyl-2,16-dioxo-1-azatricyclo[15.4.0.018,20]henicosan-14-yl]-2-oxo-N-propylacetamide?
The canonical SMILES for 2-[(3R,14R,17S,18R,20S)-3-[(4S)-4-[(4,4-dimethyl-2-oxopiperidin-1-yl)methyl]-5,5-dimethyl-2-oxohexyl]-19,19-dimethyl-2,16-dioxo-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)C[C@H](CN2CCC(C)(C)CC2=O)C(C)(C)C)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)-3-[(4S)-4-[(4,4-dimethyl-2-oxopiperidin-1-yl)methyl]-5,5-dimethyl-2-oxohexyl]-19,19-dimethyl-2,16-dioxo-1-azatricyclo[15.4.0.018,20]henicosan-14-yl]-2-oxo-N-propylacetamide?
The InChIKey is CFGVXPFWYMXKIH-FVKSWVPHSA-N. The full InChI is InChI=1S/C43H71N3O6/c1-9-21-44-39(51)38(50)29-18-16-14-12-10-11-13-15-17-19-30(40(52)46-28-33-36(43(33,7)8)37(46)34(48)24-29)23-32(47)25-31(41(2,3)4)27-45-22-20-42(5,6)26-35(45)49/h29-31,33,36-37H,9-28H2,1-8H3,(H,44,51)/t29-,30-,31-,33+,36+,37-/m1/s1.
What are the key properties of 2-[(3R,14R,17S,18R,20S)-3-[(4S)-4-[(4,4-dimethyl-2-oxopiperidin-1-yl)methyl]-5,5-dimethyl-2-oxohexyl]-19,19-dimethyl-2,16-dioxo-1-azatricyclo[15.4.0.018,20]henicosan-14-yl]-2-oxo-N-propylacetamide?
2-[(3R,14R,17S,18R,20S)-3-[(4S)-4-[(4,4-dimethyl-2-oxopiperidin-1-yl)methyl]-5,5-dimethyl-2-oxohexyl]-19,19-dimethyl-2,16-dioxo-1-azatricyclo[15.4.0.018,20]henicosan-14-yl]-2-oxo-N-propylacetamide has a molecular weight of 726.06 g/mol, XLogP of 7.33, 10 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3R,14R,17S,18R,20S)-3-[(4S)-4-[(4,4-dimethyl-2-oxopiperidin-1-yl)methyl]-5,5-dimethyl-2-oxohexyl]-19,19-dimethyl-2,16-dioxo-1-azatricyclo[15.4.0.018,20]henicosan-14-yl]-2-oxo-N-propylacetamide is sourced from PubChem (CID 58311105), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).