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

C44H66F2N2O7 — CID 58311013

IUPAC(3R,13R,16S,17R,19S)-13-(3-cyclopropyl-2-oxopropanoyl)-3-[(4S)-4-[(4-ethyl-4-methyl-2,6-dioxopiperidin-1-yl)methyl]-5,5-dimethyl-2-oxohexyl]-6,6-difluoro-18,18-dimethyl-1-azatricyclo[14.4.0.017,19]icosane-2,15-dione
SMILESCCC1(C)CC(=O)N(C[C@@H](CC(=O)C[C@H]2CCC(F)(F)CCCCCC[C@@H](C(=O)C(=O)CC3CC3)CC(=O)[C@@H]3[C@@H]4[C@H](CN3C2=O)C4(C)C)C(C)(C)C)C(=O)C1
InChIInChI=1S/C44H66F2N2O7/c1-8-43(7)23-35(52)47(36(53)24-43)25-30(41(2,3)4)22-31(49)20-29-16-18-44(45,46)17-12-10-9-11-13-28(39(54)34(51)19-27-14-15-27)21-33(50)38-37-32(42(37,5)6)26-48(38)40(29)55/h27-30,32,37-38H,8-26H2,1-7H3/t28-,29-,30-,32+,37+,38-/m1/s1
InChIKeyYIYGNORZODODPJ-DTSFFQNDSA-N
MW773.01 g/mol
LogP7.95
Rot. Bonds11

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

(3R,13R,16S,17R,19S)-13-(3-cyclopropyl-2-oxopropanoyl)-3-[(4S)-4-[(4-ethyl-4-methyl-2,6-dioxopiperidin-1-yl)methyl]-5,5-dimethyl-2-oxohexyl]-6,6-difluoro-18,18-dimethyl-1-azatricyclo[14.4.0.017,19]icosane-2,15-dione (PubChem CID 58311013) has the molecular formula C44H66F2N2O7 and a molecular weight of 773.01 g/mol. Its IUPAC name is (3R,13R,16S,17R,19S)-13-(3-cyclopropyl-2-oxopropanoyl)-3-[(4S)-4-[(4-ethyl-4-methyl-2,6-dioxopiperidin-1-yl)methyl]-5,5-dimethyl-2-oxohexyl]-6,6-difluoro-18,18-dimethyl-1-azatricyclo[14.4.0.017,19]icosane-2,15-dione.

Molecular Properties

Compound Name(3R,13R,16S,17R,19S)-13-(3-cyclopropyl-2-oxopropanoyl)-3-[(4S)-4-[(4-ethyl-4-methyl-2,6-dioxopiperidin-1-yl)methyl]-5,5-dimethyl-2-oxohexyl]-6,6-difluoro-18,18-dimethyl-1-azatricyclo[14.4.0.017,19]icosane-2,15-dione
PubChem CID58311013
Molecular FormulaC44H66F2N2O7
Molecular Weight773.01 g/mol
Exact Mass772.48
IUPAC Name(3R,13R,16S,17R,19S)-13-(3-cyclopropyl-2-oxopropanoyl)-3-[(4S)-4-[(4-ethyl-4-methyl-2,6-dioxopiperidin-1-yl)methyl]-5,5-dimethyl-2-oxohexyl]-6,6-difluoro-18,18-dimethyl-1-azatricyclo[14.4.0.017,19]icosane-2,15-dione
SMILESCCC1(C)CC(=O)N(C[C@@H](CC(=O)C[C@H]2CCC(F)(F)CCCCCC[C@@H](C(=O)C(=O)CC3CC3)CC(=O)[C@@H]3[C@@H]4[C@H](CN3C2=O)C4(C)C)C(C)(C)C)C(=O)C1
InChIInChI=1S/C44H66F2N2O7/c1-8-43(7)23-35(52)47(36(53)24-43)25-30(41(2,3)4)22-31(49)20-29-16-18-44(45,46)17-12-10-9-11-13-28(39(54)34(51)19-27-14-15-27)21-33(50)38-37-32(42(37,5)6)26-48(38)40(29)55/h27-30,32,37-38H,8-26H2,1-7H3/t28-,29-,30-,32+,37+,38-/m1/s1
InChIKeyYIYGNORZODODPJ-DTSFFQNDSA-N
XLogP7.95
TPSA125.97 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms55
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500773.01
LogP ≤ 57.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_one_A(321)', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

Analyze (3R,13R,16S,17R,19S)-13-(3-cyclopropyl-2-oxopropanoyl)-3-[(4S)-4-[(4-ethyl-4-methyl-2,6-dioxopiperidin-1-yl)methyl]-5,5-dimethyl-2-oxohexyl]-6,6-difluoro-18,18-dimethyl-1-azatricyclo[14.4.0.017,19]icosane-2,15-dione with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3R,13R,16S,17R,19S)-13-(3-cyclopropyl-2-oxopropanoyl)-3-[(4S)-4-[(4-ethyl-4-methyl-2,6-dioxopiperidin-1-yl)methyl]-5,5-dimethyl-2-oxohexyl]-6,6-difluoro-18,18-dimethyl-1-azatricyclo[14.4.0.017,19]icosane-2,15-dione?
The IUPAC name of (3R,13R,16S,17R,19S)-13-(3-cyclopropyl-2-oxopropanoyl)-3-[(4S)-4-[(4-ethyl-4-methyl-2,6-dioxopiperidin-1-yl)methyl]-5,5-dimethyl-2-oxohexyl]-6,6-difluoro-18,18-dimethyl-1-azatricyclo[14.4.0.017,19]icosane-2,15-dione (CID 58311013) is (3R,13R,16S,17R,19S)-13-(3-cyclopropyl-2-oxopropanoyl)-3-[(4S)-4-[(4-ethyl-4-methyl-2,6-dioxopiperidin-1-yl)methyl]-5,5-dimethyl-2-oxohexyl]-6,6-difluoro-18,18-dimethyl-1-azatricyclo[14.4.0.017,19]icosane-2,15-dione.
What is the SMILES notation for (3R,13R,16S,17R,19S)-13-(3-cyclopropyl-2-oxopropanoyl)-3-[(4S)-4-[(4-ethyl-4-methyl-2,6-dioxopiperidin-1-yl)methyl]-5,5-dimethyl-2-oxohexyl]-6,6-difluoro-18,18-dimethyl-1-azatricyclo[14.4.0.017,19]icosane-2,15-dione?
The canonical SMILES for (3R,13R,16S,17R,19S)-13-(3-cyclopropyl-2-oxopropanoyl)-3-[(4S)-4-[(4-ethyl-4-methyl-2,6-dioxopiperidin-1-yl)methyl]-5,5-dimethyl-2-oxohexyl]-6,6-difluoro-18,18-dimethyl-1-azatricyclo[14.4.0.017,19]icosane-2,15-dione is CCC1(C)CC(=O)N(C[C@@H](CC(=O)C[C@H]2CCC(F)(F)CCCCCC[C@@H](C(=O)C(=O)CC3CC3)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 (3R,13R,16S,17R,19S)-13-(3-cyclopropyl-2-oxopropanoyl)-3-[(4S)-4-[(4-ethyl-4-methyl-2,6-dioxopiperidin-1-yl)methyl]-5,5-dimethyl-2-oxohexyl]-6,6-difluoro-18,18-dimethyl-1-azatricyclo[14.4.0.017,19]icosane-2,15-dione?
The InChIKey is YIYGNORZODODPJ-DTSFFQNDSA-N. The full InChI is InChI=1S/C44H66F2N2O7/c1-8-43(7)23-35(52)47(36(53)24-43)25-30(41(2,3)4)22-31(49)20-29-16-18-44(45,46)17-12-10-9-11-13-28(39(54)34(51)19-27-14-15-27)21-33(50)38-37-32(42(37,5)6)26-48(38)40(29)55/h27-30,32,37-38H,8-26H2,1-7H3/t28-,29-,30-,32+,37+,38-/m1/s1.
What are the key properties of (3R,13R,16S,17R,19S)-13-(3-cyclopropyl-2-oxopropanoyl)-3-[(4S)-4-[(4-ethyl-4-methyl-2,6-dioxopiperidin-1-yl)methyl]-5,5-dimethyl-2-oxohexyl]-6,6-difluoro-18,18-dimethyl-1-azatricyclo[14.4.0.017,19]icosane-2,15-dione?
(3R,13R,16S,17R,19S)-13-(3-cyclopropyl-2-oxopropanoyl)-3-[(4S)-4-[(4-ethyl-4-methyl-2,6-dioxopiperidin-1-yl)methyl]-5,5-dimethyl-2-oxohexyl]-6,6-difluoro-18,18-dimethyl-1-azatricyclo[14.4.0.017,19]icosane-2,15-dione has a molecular weight of 773.01 g/mol, XLogP of 7.95, 11 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,13R,16S,17R,19S)-13-(3-cyclopropyl-2-oxopropanoyl)-3-[(4S)-4-[(4-ethyl-4-methyl-2,6-dioxopiperidin-1-yl)methyl]-5,5-dimethyl-2-oxohexyl]-6,6-difluoro-18,18-dimethyl-1-azatricyclo[14.4.0.017,19]icosane-2,15-dione is sourced from PubChem (CID 58311013), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).