N-cyclopropyl-2-[(3S,13R,16S,17R,19S)-3-[(4S)-4-[(4,4-dimethyl-2,6-dioxopiperidin-1-yl)methyl]-5,5-dimethyl-2-oxohexyl]-10,10-difluoro-18,18-dimethyl-2,15-dioxo-1-azatricyclo[14.4.0.017,19]icosan-13-yl]-2-oxoacetamide

C42H63F2N3O7 — CID 58311280

IUPACN-cyclopropyl-2-[(3S,13R,16S,17R,19S)-3-[(4S)-4-[(4,4-dimethyl-2,6-dioxopiperidin-1-yl)methyl]-5,5-dimethyl-2-oxohexyl]-10,10-difluoro-18,18-dimethyl-2,15-dioxo-1-azatricyclo[14.4.0.017,19]icosan-13-yl]-2-oxoacetamide
SMILESCC1(C)CC(=O)N(C[C@@H](CC(=O)C[C@@H]2CCCCCCC(F)(F)CC[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/C42H63F2N3O7/c1-39(2,3)27(23-46-32(50)21-40(4,5)22-33(46)51)20-29(48)18-26-12-10-8-9-11-16-42(43,44)17-15-25(36(52)37(53)45-28-13-14-28)19-31(49)35-34-30(41(34,6)7)24-47(35)38(26)54/h25-28,30,34-35H,8-24H2,1-7H3,(H,45,53)/t25-,26+,27-,30+,34+,35-/m1/s1
InChIKeyDJHPBUYNFFVBFN-KHIAPFPRSA-N
MW759.98 g/mol
LogP6.47
Rot. Bonds9

About N-cyclopropyl-2-[(3S,13R,16S,17R,19S)-3-[(4S)-4-[(4,4-dimethyl-2,6-dioxopiperidin-1-yl)methyl]-5,5-dimethyl-2-oxohexyl]-10,10-difluoro-18,18-dimethyl-2,15-dioxo-1-azatricyclo[14.4.0.017,19]icosan-13-yl]-2-oxoacetamide

N-cyclopropyl-2-[(3S,13R,16S,17R,19S)-3-[(4S)-4-[(4,4-dimethyl-2,6-dioxopiperidin-1-yl)methyl]-5,5-dimethyl-2-oxohexyl]-10,10-difluoro-18,18-dimethyl-2,15-dioxo-1-azatricyclo[14.4.0.017,19]icosan-13-yl]-2-oxoacetamide (PubChem CID 58311280) has the molecular formula C42H63F2N3O7 and a molecular weight of 759.98 g/mol. Its IUPAC name is N-cyclopropyl-2-[(3S,13R,16S,17R,19S)-3-[(4S)-4-[(4,4-dimethyl-2,6-dioxopiperidin-1-yl)methyl]-5,5-dimethyl-2-oxohexyl]-10,10-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-[(3S,13R,16S,17R,19S)-3-[(4S)-4-[(4,4-dimethyl-2,6-dioxopiperidin-1-yl)methyl]-5,5-dimethyl-2-oxohexyl]-10,10-difluoro-18,18-dimethyl-2,15-dioxo-1-azatricyclo[14.4.0.017,19]icosan-13-yl]-2-oxoacetamide
PubChem CID58311280
Molecular FormulaC42H63F2N3O7
Molecular Weight759.98 g/mol
Exact Mass759.46
IUPAC NameN-cyclopropyl-2-[(3S,13R,16S,17R,19S)-3-[(4S)-4-[(4,4-dimethyl-2,6-dioxopiperidin-1-yl)methyl]-5,5-dimethyl-2-oxohexyl]-10,10-difluoro-18,18-dimethyl-2,15-dioxo-1-azatricyclo[14.4.0.017,19]icosan-13-yl]-2-oxoacetamide
SMILESCC1(C)CC(=O)N(C[C@@H](CC(=O)C[C@@H]2CCCCCCC(F)(F)CC[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/C42H63F2N3O7/c1-39(2,3)27(23-46-32(50)21-40(4,5)22-33(46)51)20-29(48)18-26-12-10-8-9-11-16-42(43,44)17-15-25(36(52)37(53)45-28-13-14-28)19-31(49)35-34-30(41(34,6)7)24-47(35)38(26)54/h25-28,30,34-35H,8-24H2,1-7H3,(H,45,53)/t25-,26+,27-,30+,34+,35-/m1/s1
InChIKeyDJHPBUYNFFVBFN-KHIAPFPRSA-N
XLogP6.47
TPSA138.00 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms54
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500759.98
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'}

Analyze N-cyclopropyl-2-[(3S,13R,16S,17R,19S)-3-[(4S)-4-[(4,4-dimethyl-2,6-dioxopiperidin-1-yl)methyl]-5,5-dimethyl-2-oxohexyl]-10,10-difluoro-18,18-dimethyl-2,15-dioxo-1-azatricyclo[14.4.0.017,19]icosan-13-yl]-2-oxoacetamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-cyclopropyl-2-[(3S,13R,16S,17R,19S)-3-[(4S)-4-[(4,4-dimethyl-2,6-dioxopiperidin-1-yl)methyl]-5,5-dimethyl-2-oxohexyl]-10,10-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-[(3S,13R,16S,17R,19S)-3-[(4S)-4-[(4,4-dimethyl-2,6-dioxopiperidin-1-yl)methyl]-5,5-dimethyl-2-oxohexyl]-10,10-difluoro-18,18-dimethyl-2,15-dioxo-1-azatricyclo[14.4.0.017,19]icosan-13-yl]-2-oxoacetamide (CID 58311280) is N-cyclopropyl-2-[(3S,13R,16S,17R,19S)-3-[(4S)-4-[(4,4-dimethyl-2,6-dioxopiperidin-1-yl)methyl]-5,5-dimethyl-2-oxohexyl]-10,10-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-[(3S,13R,16S,17R,19S)-3-[(4S)-4-[(4,4-dimethyl-2,6-dioxopiperidin-1-yl)methyl]-5,5-dimethyl-2-oxohexyl]-10,10-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-[(3S,13R,16S,17R,19S)-3-[(4S)-4-[(4,4-dimethyl-2,6-dioxopiperidin-1-yl)methyl]-5,5-dimethyl-2-oxohexyl]-10,10-difluoro-18,18-dimethyl-2,15-dioxo-1-azatricyclo[14.4.0.017,19]icosan-13-yl]-2-oxoacetamide is CC1(C)CC(=O)N(C[C@@H](CC(=O)C[C@@H]2CCCCCCC(F)(F)CC[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-[(3S,13R,16S,17R,19S)-3-[(4S)-4-[(4,4-dimethyl-2,6-dioxopiperidin-1-yl)methyl]-5,5-dimethyl-2-oxohexyl]-10,10-difluoro-18,18-dimethyl-2,15-dioxo-1-azatricyclo[14.4.0.017,19]icosan-13-yl]-2-oxoacetamide?
The InChIKey is DJHPBUYNFFVBFN-KHIAPFPRSA-N. The full InChI is InChI=1S/C42H63F2N3O7/c1-39(2,3)27(23-46-32(50)21-40(4,5)22-33(46)51)20-29(48)18-26-12-10-8-9-11-16-42(43,44)17-15-25(36(52)37(53)45-28-13-14-28)19-31(49)35-34-30(41(34,6)7)24-47(35)38(26)54/h25-28,30,34-35H,8-24H2,1-7H3,(H,45,53)/t25-,26+,27-,30+,34+,35-/m1/s1.
What are the key properties of N-cyclopropyl-2-[(3S,13R,16S,17R,19S)-3-[(4S)-4-[(4,4-dimethyl-2,6-dioxopiperidin-1-yl)methyl]-5,5-dimethyl-2-oxohexyl]-10,10-difluoro-18,18-dimethyl-2,15-dioxo-1-azatricyclo[14.4.0.017,19]icosan-13-yl]-2-oxoacetamide?
N-cyclopropyl-2-[(3S,13R,16S,17R,19S)-3-[(4S)-4-[(4,4-dimethyl-2,6-dioxopiperidin-1-yl)methyl]-5,5-dimethyl-2-oxohexyl]-10,10-difluoro-18,18-dimethyl-2,15-dioxo-1-azatricyclo[14.4.0.017,19]icosan-13-yl]-2-oxoacetamide has a molecular weight of 759.98 g/mol, XLogP of 6.47, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-cyclopropyl-2-[(3S,13R,16S,17R,19S)-3-[(4S)-4-[(4,4-dimethyl-2,6-dioxopiperidin-1-yl)methyl]-5,5-dimethyl-2-oxohexyl]-10,10-difluoro-18,18-dimethyl-2,15-dioxo-1-azatricyclo[14.4.0.017,19]icosan-13-yl]-2-oxoacetamide is sourced from PubChem (CID 58311280), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).