2-[(3R,13R,16S,17R,19S)-3-[(4S)-4-[(4,4-dimethyl-2,6-dioxopiperidin-1-yl)methyl]-5,5-dimethyl-2-oxohexyl]-18,18-dimethyl-2,15-dioxo-1-azatricyclo[14.4.0.017,19]icosan-13-yl]-2-oxo-N-propylacetamide

C42H67N3O7 — CID 58311109

IUPAC2-[(3R,13R,16S,17R,19S)-3-[(4S)-4-[(4,4-dimethyl-2,6-dioxopiperidin-1-yl)methyl]-5,5-dimethyl-2-oxohexyl]-18,18-dimethyl-2,15-dioxo-1-azatricyclo[14.4.0.017,19]icosan-13-yl]-2-oxo-N-propylacetamide
SMILESCCCNC(=O)C(=O)[C@@H]1CCCCCCCCC[C@H](CC(=O)C[C@H](CN2C(=O)CC(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/C42H67N3O7/c1-9-19-43-38(51)37(50)27-17-15-13-11-10-12-14-16-18-28(39(52)45-26-31-35(42(31,7)8)36(45)32(47)21-27)20-30(46)22-29(40(2,3)4)25-44-33(48)23-41(5,6)24-34(44)49/h27-29,31,35-36H,9-26H2,1-8H3,(H,43,51)/t27-,28-,29-,31+,35+,36-/m1/s1
InChIKeyWMKFIGIDRSECBE-RLDMVILMSA-N
MW726.01 g/mol
LogP6.47
Rot. Bonds10

About 2-[(3R,13R,16S,17R,19S)-3-[(4S)-4-[(4,4-dimethyl-2,6-dioxopiperidin-1-yl)methyl]-5,5-dimethyl-2-oxohexyl]-18,18-dimethyl-2,15-dioxo-1-azatricyclo[14.4.0.017,19]icosan-13-yl]-2-oxo-N-propylacetamide

2-[(3R,13R,16S,17R,19S)-3-[(4S)-4-[(4,4-dimethyl-2,6-dioxopiperidin-1-yl)methyl]-5,5-dimethyl-2-oxohexyl]-18,18-dimethyl-2,15-dioxo-1-azatricyclo[14.4.0.017,19]icosan-13-yl]-2-oxo-N-propylacetamide (PubChem CID 58311109) has the molecular formula C42H67N3O7 and a molecular weight of 726.01 g/mol. Its IUPAC name is 2-[(3R,13R,16S,17R,19S)-3-[(4S)-4-[(4,4-dimethyl-2,6-dioxopiperidin-1-yl)methyl]-5,5-dimethyl-2-oxohexyl]-18,18-dimethyl-2,15-dioxo-1-azatricyclo[14.4.0.017,19]icosan-13-yl]-2-oxo-N-propylacetamide.

Molecular Properties

Compound Name2-[(3R,13R,16S,17R,19S)-3-[(4S)-4-[(4,4-dimethyl-2,6-dioxopiperidin-1-yl)methyl]-5,5-dimethyl-2-oxohexyl]-18,18-dimethyl-2,15-dioxo-1-azatricyclo[14.4.0.017,19]icosan-13-yl]-2-oxo-N-propylacetamide
PubChem CID58311109
Molecular FormulaC42H67N3O7
Molecular Weight726.01 g/mol
Exact Mass725.50
IUPAC Name2-[(3R,13R,16S,17R,19S)-3-[(4S)-4-[(4,4-dimethyl-2,6-dioxopiperidin-1-yl)methyl]-5,5-dimethyl-2-oxohexyl]-18,18-dimethyl-2,15-dioxo-1-azatricyclo[14.4.0.017,19]icosan-13-yl]-2-oxo-N-propylacetamide
SMILESCCCNC(=O)C(=O)[C@@H]1CCCCCCCCC[C@H](CC(=O)C[C@H](CN2C(=O)CC(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/C42H67N3O7/c1-9-19-43-38(51)37(50)27-17-15-13-11-10-12-14-16-18-28(39(52)45-26-31-35(42(31,7)8)36(45)32(47)21-27)20-30(46)22-29(40(2,3)4)25-44-33(48)23-41(5,6)24-34(44)49/h27-29,31,35-36H,9-26H2,1-8H3,(H,43,51)/t27-,28-,29-,31+,35+,36-/m1/s1
InChIKeyWMKFIGIDRSECBE-RLDMVILMSA-N
XLogP6.47
TPSA138.00 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500726.01
LogP ≤ 56.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[(3R,13R,16S,17R,19S)-3-[(4S)-4-[(4,4-dimethyl-2,6-dioxopiperidin-1-yl)methyl]-5,5-dimethyl-2-oxohexyl]-18,18-dimethyl-2,15-dioxo-1-azatricyclo[14.4.0.017,19]icosan-13-yl]-2-oxo-N-propylacetamide?
The IUPAC name of 2-[(3R,13R,16S,17R,19S)-3-[(4S)-4-[(4,4-dimethyl-2,6-dioxopiperidin-1-yl)methyl]-5,5-dimethyl-2-oxohexyl]-18,18-dimethyl-2,15-dioxo-1-azatricyclo[14.4.0.017,19]icosan-13-yl]-2-oxo-N-propylacetamide (CID 58311109) is 2-[(3R,13R,16S,17R,19S)-3-[(4S)-4-[(4,4-dimethyl-2,6-dioxopiperidin-1-yl)methyl]-5,5-dimethyl-2-oxohexyl]-18,18-dimethyl-2,15-dioxo-1-azatricyclo[14.4.0.017,19]icosan-13-yl]-2-oxo-N-propylacetamide.
What is the SMILES notation for 2-[(3R,13R,16S,17R,19S)-3-[(4S)-4-[(4,4-dimethyl-2,6-dioxopiperidin-1-yl)methyl]-5,5-dimethyl-2-oxohexyl]-18,18-dimethyl-2,15-dioxo-1-azatricyclo[14.4.0.017,19]icosan-13-yl]-2-oxo-N-propylacetamide?
The canonical SMILES for 2-[(3R,13R,16S,17R,19S)-3-[(4S)-4-[(4,4-dimethyl-2,6-dioxopiperidin-1-yl)methyl]-5,5-dimethyl-2-oxohexyl]-18,18-dimethyl-2,15-dioxo-1-azatricyclo[14.4.0.017,19]icosan-13-yl]-2-oxo-N-propylacetamide is CCCNC(=O)C(=O)[C@@H]1CCCCCCCCC[C@H](CC(=O)C[C@H](CN2C(=O)CC(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,13R,16S,17R,19S)-3-[(4S)-4-[(4,4-dimethyl-2,6-dioxopiperidin-1-yl)methyl]-5,5-dimethyl-2-oxohexyl]-18,18-dimethyl-2,15-dioxo-1-azatricyclo[14.4.0.017,19]icosan-13-yl]-2-oxo-N-propylacetamide?
The InChIKey is WMKFIGIDRSECBE-RLDMVILMSA-N. The full InChI is InChI=1S/C42H67N3O7/c1-9-19-43-38(51)37(50)27-17-15-13-11-10-12-14-16-18-28(39(52)45-26-31-35(42(31,7)8)36(45)32(47)21-27)20-30(46)22-29(40(2,3)4)25-44-33(48)23-41(5,6)24-34(44)49/h27-29,31,35-36H,9-26H2,1-8H3,(H,43,51)/t27-,28-,29-,31+,35+,36-/m1/s1.
What are the key properties of 2-[(3R,13R,16S,17R,19S)-3-[(4S)-4-[(4,4-dimethyl-2,6-dioxopiperidin-1-yl)methyl]-5,5-dimethyl-2-oxohexyl]-18,18-dimethyl-2,15-dioxo-1-azatricyclo[14.4.0.017,19]icosan-13-yl]-2-oxo-N-propylacetamide?
2-[(3R,13R,16S,17R,19S)-3-[(4S)-4-[(4,4-dimethyl-2,6-dioxopiperidin-1-yl)methyl]-5,5-dimethyl-2-oxohexyl]-18,18-dimethyl-2,15-dioxo-1-azatricyclo[14.4.0.017,19]icosan-13-yl]-2-oxo-N-propylacetamide has a molecular weight of 726.01 g/mol, XLogP of 6.47, 10 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3R,13R,16S,17R,19S)-3-[(4S)-4-[(4,4-dimethyl-2,6-dioxopiperidin-1-yl)methyl]-5,5-dimethyl-2-oxohexyl]-18,18-dimethyl-2,15-dioxo-1-azatricyclo[14.4.0.017,19]icosan-13-yl]-2-oxo-N-propylacetamide is sourced from PubChem (CID 58311109), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).