N-cyclopropyl-2-[(3R,13R,16S,17R,19S)-3-[(4S)-4-[(2,4-dioxo-3-azabicyclo[3.2.1]octan-3-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

C42H61F2N3O7 — CID 58311117

IUPACN-cyclopropyl-2-[(3R,13R,16S,17R,19S)-3-[(4S)-4-[(2,4-dioxo-3-azabicyclo[3.2.1]octan-3-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
SMILESCC(C)(C)[C@H](CC(=O)C[C@H]1CCC(F)(F)CCCCCC[C@@H](C(=O)C(=O)NC2CC2)CC(=O)[C@@H]2[C@@H]3[C@H](CN2C1=O)C3(C)C)CN1C(=O)C2CCC(C2)C1=O
InChIInChI=1S/C42H61F2N3O7/c1-40(2,3)28(22-47-38(53)25-11-12-26(18-25)39(47)54)21-30(48)19-27-15-17-42(43,44)16-9-7-6-8-10-24(35(50)36(51)45-29-13-14-29)20-32(49)34-33-31(41(33,4)5)23-46(34)37(27)52/h24-29,31,33-34H,6-23H2,1-5H3,(H,45,51)/t24-,25?,26?,27-,28-,31+,33+,34-/m1/s1
InChIKeyGNNLKXUEMUPRJH-MMERMFRRSA-N
MW757.96 g/mol
LogP6.08
Rot. Bonds9

About N-cyclopropyl-2-[(3R,13R,16S,17R,19S)-3-[(4S)-4-[(2,4-dioxo-3-azabicyclo[3.2.1]octan-3-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-[(2,4-dioxo-3-azabicyclo[3.2.1]octan-3-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 58311117) has the molecular formula C42H61F2N3O7 and a molecular weight of 757.96 g/mol. Its IUPAC name is N-cyclopropyl-2-[(3R,13R,16S,17R,19S)-3-[(4S)-4-[(2,4-dioxo-3-azabicyclo[3.2.1]octan-3-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-[(2,4-dioxo-3-azabicyclo[3.2.1]octan-3-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 CID58311117
Molecular FormulaC42H61F2N3O7
Molecular Weight757.96 g/mol
Exact Mass757.45
IUPAC NameN-cyclopropyl-2-[(3R,13R,16S,17R,19S)-3-[(4S)-4-[(2,4-dioxo-3-azabicyclo[3.2.1]octan-3-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
SMILESCC(C)(C)[C@H](CC(=O)C[C@H]1CCC(F)(F)CCCCCC[C@@H](C(=O)C(=O)NC2CC2)CC(=O)[C@@H]2[C@@H]3[C@H](CN2C1=O)C3(C)C)CN1C(=O)C2CCC(C2)C1=O
InChIInChI=1S/C42H61F2N3O7/c1-40(2,3)28(22-47-38(53)25-11-12-26(18-25)39(47)54)21-30(48)19-27-15-17-42(43,44)16-9-7-6-8-10-24(35(50)36(51)45-29-13-14-29)20-32(49)34-33-31(41(33,4)5)23-46(34)37(27)52/h24-29,31,33-34H,6-23H2,1-5H3,(H,45,51)/t24-,25?,26?,27-,28-,31+,33+,34-/m1/s1
InChIKeyGNNLKXUEMUPRJH-MMERMFRRSA-N
XLogP6.08
TPSA138.00 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms54
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500757.96
LogP ≤ 56.08
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-[(3R,13R,16S,17R,19S)-3-[(4S)-4-[(2,4-dioxo-3-azabicyclo[3.2.1]octan-3-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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-cyclopropyl-2-[(3R,13R,16S,17R,19S)-3-[(4S)-4-[(2,4-dioxo-3-azabicyclo[3.2.1]octan-3-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-[(2,4-dioxo-3-azabicyclo[3.2.1]octan-3-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 58311117) is N-cyclopropyl-2-[(3R,13R,16S,17R,19S)-3-[(4S)-4-[(2,4-dioxo-3-azabicyclo[3.2.1]octan-3-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-[(2,4-dioxo-3-azabicyclo[3.2.1]octan-3-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-[(2,4-dioxo-3-azabicyclo[3.2.1]octan-3-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 CC(C)(C)[C@H](CC(=O)C[C@H]1CCC(F)(F)CCCCCC[C@@H](C(=O)C(=O)NC2CC2)CC(=O)[C@@H]2[C@@H]3[C@H](CN2C1=O)C3(C)C)CN1C(=O)C2CCC(C2)C1=O.
What is the InChIKey of N-cyclopropyl-2-[(3R,13R,16S,17R,19S)-3-[(4S)-4-[(2,4-dioxo-3-azabicyclo[3.2.1]octan-3-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 GNNLKXUEMUPRJH-MMERMFRRSA-N. The full InChI is InChI=1S/C42H61F2N3O7/c1-40(2,3)28(22-47-38(53)25-11-12-26(18-25)39(47)54)21-30(48)19-27-15-17-42(43,44)16-9-7-6-8-10-24(35(50)36(51)45-29-13-14-29)20-32(49)34-33-31(41(33,4)5)23-46(34)37(27)52/h24-29,31,33-34H,6-23H2,1-5H3,(H,45,51)/t24-,25?,26?,27-,28-,31+,33+,34-/m1/s1.
What are the key properties of N-cyclopropyl-2-[(3R,13R,16S,17R,19S)-3-[(4S)-4-[(2,4-dioxo-3-azabicyclo[3.2.1]octan-3-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-[(2,4-dioxo-3-azabicyclo[3.2.1]octan-3-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 757.96 g/mol, XLogP of 6.08, 9 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-[(2,4-dioxo-3-azabicyclo[3.2.1]octan-3-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 58311117), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).