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

C43H65F2N3O7 — CID 58311089

IUPACN-cyclopropyl-2-[(3R,13R,16S,17R,19S)-3-[(4S)-4-[(4-ethyl-4-methyl-2,6-dioxopiperidin-1-yl)methyl]-5,5-dimethyl-2-oxohexyl]-6,6-difluoro-18,18-dimethyl-2,15-dioxo-1-azatricyclo[14.4.0.017,19]icosan-13-yl]-2-oxoacetamide
SMILESCCC1(C)CC(=O)N(C[C@@H](CC(=O)C[C@H]2CCC(F)(F)CCCCCC[C@@H](C(=O)C(=O)NC3CC3)CC(=O)[C@@H]3[C@@H]4[C@H](CN3C2=O)C4(C)C)C(C)(C)C)C(=O)C1
InChIInChI=1S/C43H65F2N3O7/c1-8-42(7)22-33(51)47(34(52)23-42)24-28(40(2,3)4)21-30(49)19-27-16-18-43(44,45)17-12-10-9-11-13-26(37(53)38(54)46-29-14-15-29)20-32(50)36-35-31(41(35,5)6)25-48(36)39(27)55/h26-29,31,35-36H,8-25H2,1-7H3,(H,46,54)/t26-,27-,28-,31+,35+,36-/m1/s1
InChIKeyGGPVHDFVEBFEFJ-XOVYNJOKSA-N
MW774.00 g/mol
LogP6.86
Rot. Bonds10

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

N-cyclopropyl-2-[(3R,13R,16S,17R,19S)-3-[(4S)-4-[(4-ethyl-4-methyl-2,6-dioxopiperidin-1-yl)methyl]-5,5-dimethyl-2-oxohexyl]-6,6-difluoro-18,18-dimethyl-2,15-dioxo-1-azatricyclo[14.4.0.017,19]icosan-13-yl]-2-oxoacetamide (PubChem CID 58311089) has the molecular formula C43H65F2N3O7 and a molecular weight of 774.00 g/mol. Its IUPAC name is N-cyclopropyl-2-[(3R,13R,16S,17R,19S)-3-[(4S)-4-[(4-ethyl-4-methyl-2,6-dioxopiperidin-1-yl)methyl]-5,5-dimethyl-2-oxohexyl]-6,6-difluoro-18,18-dimethyl-2,15-dioxo-1-azatricyclo[14.4.0.017,19]icosan-13-yl]-2-oxoacetamide.

Molecular Properties

Compound NameN-cyclopropyl-2-[(3R,13R,16S,17R,19S)-3-[(4S)-4-[(4-ethyl-4-methyl-2,6-dioxopiperidin-1-yl)methyl]-5,5-dimethyl-2-oxohexyl]-6,6-difluoro-18,18-dimethyl-2,15-dioxo-1-azatricyclo[14.4.0.017,19]icosan-13-yl]-2-oxoacetamide
PubChem CID58311089
Molecular FormulaC43H65F2N3O7
Molecular Weight774.00 g/mol
Exact Mass773.48
IUPAC NameN-cyclopropyl-2-[(3R,13R,16S,17R,19S)-3-[(4S)-4-[(4-ethyl-4-methyl-2,6-dioxopiperidin-1-yl)methyl]-5,5-dimethyl-2-oxohexyl]-6,6-difluoro-18,18-dimethyl-2,15-dioxo-1-azatricyclo[14.4.0.017,19]icosan-13-yl]-2-oxoacetamide
SMILESCCC1(C)CC(=O)N(C[C@@H](CC(=O)C[C@H]2CCC(F)(F)CCCCCC[C@@H](C(=O)C(=O)NC3CC3)CC(=O)[C@@H]3[C@@H]4[C@H](CN3C2=O)C4(C)C)C(C)(C)C)C(=O)C1
InChIInChI=1S/C43H65F2N3O7/c1-8-42(7)22-33(51)47(34(52)23-42)24-28(40(2,3)4)21-30(49)19-27-16-18-43(44,45)17-12-10-9-11-13-26(37(53)38(54)46-29-14-15-29)20-32(50)36-35-31(41(35,5)6)25-48(36)39(27)55/h26-29,31,35-36H,8-25H2,1-7H3,(H,46,54)/t26-,27-,28-,31+,35+,36-/m1/s1
InChIKeyGGPVHDFVEBFEFJ-XOVYNJOKSA-N
XLogP6.86
TPSA138.00 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms55
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500774.00
LogP ≤ 56.86
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 N-cyclopropyl-2-[(3R,13R,16S,17R,19S)-3-[(4S)-4-[(4-ethyl-4-methyl-2,6-dioxopiperidin-1-yl)methyl]-5,5-dimethyl-2-oxohexyl]-6,6-difluoro-18,18-dimethyl-2,15-dioxo-1-azatricyclo[14.4.0.017,19]icosan-13-yl]-2-oxoacetamide?
The IUPAC name of N-cyclopropyl-2-[(3R,13R,16S,17R,19S)-3-[(4S)-4-[(4-ethyl-4-methyl-2,6-dioxopiperidin-1-yl)methyl]-5,5-dimethyl-2-oxohexyl]-6,6-difluoro-18,18-dimethyl-2,15-dioxo-1-azatricyclo[14.4.0.017,19]icosan-13-yl]-2-oxoacetamide (CID 58311089) is N-cyclopropyl-2-[(3R,13R,16S,17R,19S)-3-[(4S)-4-[(4-ethyl-4-methyl-2,6-dioxopiperidin-1-yl)methyl]-5,5-dimethyl-2-oxohexyl]-6,6-difluoro-18,18-dimethyl-2,15-dioxo-1-azatricyclo[14.4.0.017,19]icosan-13-yl]-2-oxoacetamide.
What is the SMILES notation for N-cyclopropyl-2-[(3R,13R,16S,17R,19S)-3-[(4S)-4-[(4-ethyl-4-methyl-2,6-dioxopiperidin-1-yl)methyl]-5,5-dimethyl-2-oxohexyl]-6,6-difluoro-18,18-dimethyl-2,15-dioxo-1-azatricyclo[14.4.0.017,19]icosan-13-yl]-2-oxoacetamide?
The canonical SMILES for N-cyclopropyl-2-[(3R,13R,16S,17R,19S)-3-[(4S)-4-[(4-ethyl-4-methyl-2,6-dioxopiperidin-1-yl)methyl]-5,5-dimethyl-2-oxohexyl]-6,6-difluoro-18,18-dimethyl-2,15-dioxo-1-azatricyclo[14.4.0.017,19]icosan-13-yl]-2-oxoacetamide is CCC1(C)CC(=O)N(C[C@@H](CC(=O)C[C@H]2CCC(F)(F)CCCCCC[C@@H](C(=O)C(=O)NC3CC3)CC(=O)[C@@H]3[C@@H]4[C@H](CN3C2=O)C4(C)C)C(C)(C)C)C(=O)C1.
What is the InChIKey of N-cyclopropyl-2-[(3R,13R,16S,17R,19S)-3-[(4S)-4-[(4-ethyl-4-methyl-2,6-dioxopiperidin-1-yl)methyl]-5,5-dimethyl-2-oxohexyl]-6,6-difluoro-18,18-dimethyl-2,15-dioxo-1-azatricyclo[14.4.0.017,19]icosan-13-yl]-2-oxoacetamide?
The InChIKey is GGPVHDFVEBFEFJ-XOVYNJOKSA-N. The full InChI is InChI=1S/C43H65F2N3O7/c1-8-42(7)22-33(51)47(34(52)23-42)24-28(40(2,3)4)21-30(49)19-27-16-18-43(44,45)17-12-10-9-11-13-26(37(53)38(54)46-29-14-15-29)20-32(50)36-35-31(41(35,5)6)25-48(36)39(27)55/h26-29,31,35-36H,8-25H2,1-7H3,(H,46,54)/t26-,27-,28-,31+,35+,36-/m1/s1.
What are the key properties of N-cyclopropyl-2-[(3R,13R,16S,17R,19S)-3-[(4S)-4-[(4-ethyl-4-methyl-2,6-dioxopiperidin-1-yl)methyl]-5,5-dimethyl-2-oxohexyl]-6,6-difluoro-18,18-dimethyl-2,15-dioxo-1-azatricyclo[14.4.0.017,19]icosan-13-yl]-2-oxoacetamide?
N-cyclopropyl-2-[(3R,13R,16S,17R,19S)-3-[(4S)-4-[(4-ethyl-4-methyl-2,6-dioxopiperidin-1-yl)methyl]-5,5-dimethyl-2-oxohexyl]-6,6-difluoro-18,18-dimethyl-2,15-dioxo-1-azatricyclo[14.4.0.017,19]icosan-13-yl]-2-oxoacetamide has a molecular weight of 774.00 g/mol, XLogP of 6.86, 10 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-cyclopropyl-2-[(3R,13R,16S,17R,19S)-3-[(4S)-4-[(4-ethyl-4-methyl-2,6-dioxopiperidin-1-yl)methyl]-5,5-dimethyl-2-oxohexyl]-6,6-difluoro-18,18-dimethyl-2,15-dioxo-1-azatricyclo[14.4.0.017,19]icosan-13-yl]-2-oxoacetamide is sourced from PubChem (CID 58311089), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).