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

C42H67N3O7 — CID 58311362

IUPACN-cyclopropyl-2-[(3S,4S,13R,16S,17R,19S)-3-[(4S)-4-[(4,4-dimethyl-2-oxopiperidin-1-yl)methyl]-5,5-dimethyl-2-oxohexyl]-4,18,18-trimethyl-2,15-dioxo-5-oxa-1-azatricyclo[14.4.0.017,19]icosan-13-yl]-2-oxoacetamide
SMILESC[C@@H]1OCCCCCCC[C@@H](C(=O)C(=O)NC2CC2)CC(=O)[C@@H]2[C@@H]3[C@H](CN2C(=O)[C@H]1CC(=O)C[C@H](CN1CCC(C)(C)CC1=O)C(C)(C)C)C3(C)C
InChIInChI=1S/C42H67N3O7/c1-26-31(22-30(46)21-28(40(2,3)4)24-44-18-17-41(5,6)23-34(44)48)39(51)45-25-32-35(42(32,7)8)36(45)33(47)20-27(14-12-10-9-11-13-19-52-26)37(49)38(50)43-29-15-16-29/h26-29,31-32,35-36H,9-25H2,1-8H3,(H,43,50)/t26-,27+,28+,31-,32-,35-,36+/m0/s1
InChIKeyHHEOZCAJYQGCQL-JQSNTWDTSA-N
MW726.01 g/mol
LogP5.93
Rot. Bonds9

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

N-cyclopropyl-2-[(3S,4S,13R,16S,17R,19S)-3-[(4S)-4-[(4,4-dimethyl-2-oxopiperidin-1-yl)methyl]-5,5-dimethyl-2-oxohexyl]-4,18,18-trimethyl-2,15-dioxo-5-oxa-1-azatricyclo[14.4.0.017,19]icosan-13-yl]-2-oxoacetamide (PubChem CID 58311362) has the molecular formula C42H67N3O7 and a molecular weight of 726.01 g/mol. Its IUPAC name is N-cyclopropyl-2-[(3S,4S,13R,16S,17R,19S)-3-[(4S)-4-[(4,4-dimethyl-2-oxopiperidin-1-yl)methyl]-5,5-dimethyl-2-oxohexyl]-4,18,18-trimethyl-2,15-dioxo-5-oxa-1-azatricyclo[14.4.0.017,19]icosan-13-yl]-2-oxoacetamide.

Molecular Properties

Compound NameN-cyclopropyl-2-[(3S,4S,13R,16S,17R,19S)-3-[(4S)-4-[(4,4-dimethyl-2-oxopiperidin-1-yl)methyl]-5,5-dimethyl-2-oxohexyl]-4,18,18-trimethyl-2,15-dioxo-5-oxa-1-azatricyclo[14.4.0.017,19]icosan-13-yl]-2-oxoacetamide
PubChem CID58311362
Molecular FormulaC42H67N3O7
Molecular Weight726.01 g/mol
Exact Mass725.50
IUPAC NameN-cyclopropyl-2-[(3S,4S,13R,16S,17R,19S)-3-[(4S)-4-[(4,4-dimethyl-2-oxopiperidin-1-yl)methyl]-5,5-dimethyl-2-oxohexyl]-4,18,18-trimethyl-2,15-dioxo-5-oxa-1-azatricyclo[14.4.0.017,19]icosan-13-yl]-2-oxoacetamide
SMILESC[C@@H]1OCCCCCCC[C@@H](C(=O)C(=O)NC2CC2)CC(=O)[C@@H]2[C@@H]3[C@H](CN2C(=O)[C@H]1CC(=O)C[C@H](CN1CCC(C)(C)CC1=O)C(C)(C)C)C3(C)C
InChIInChI=1S/C42H67N3O7/c1-26-31(22-30(46)21-28(40(2,3)4)24-44-18-17-41(5,6)23-34(44)48)39(51)45-25-32-35(42(32,7)8)36(45)33(47)20-27(14-12-10-9-11-13-19-52-26)37(49)38(50)43-29-15-16-29/h26-29,31-32,35-36H,9-25H2,1-8H3,(H,43,50)/t26-,27+,28+,31-,32-,35-,36+/m0/s1
InChIKeyHHEOZCAJYQGCQL-JQSNTWDTSA-N
XLogP5.93
TPSA130.16 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500726.01
LogP ≤ 55.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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

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Related Compounds

tert-butyl 2-[(3S,4S,13R,16S,17R,19S)-4,18,18-trimethyl-2,15-dioxo-13-(2-oxohexanoyl)-5-oxa-1-azatricyclo[14.4.0.017,19]icosan-3-yl]acetate
CID 58311103
(3S,13R,16S,17R,19S)-13-(3-cyclopropyl-2-oxopropanoyl)-3-[(4S)-4-[(4,4-dimethyl-2,6-dioxopiperidin-1-yl)methyl]-5,5-dimethyl-2-oxohexyl]-10,10-difluoro-18,18-dimethyl-1-azatricyclo[14.4.0.017,19]icosane-2,15-dione
CID 58311368
N-cyclopropyl-2-[(3R,12R,15S,16R,18S)-17,17-dimethyl-2,14-dioxo-3-[2-oxo-3-[1-(2-propan-2-ylsulfonylpropan-2-yl)cyclohexyl]propyl]-1-azatricyclo[13.4.0.016,18]nonadecan-12-yl]-2-oxoacetamide
CID 58311146
tert-butyl 2-[(3S,4S,13R,16S,17R,19S)-13-(1-hydroxy-2-oxohex-5-enyl)-4,18,18-trimethyl-2,15-dioxo-5-oxa-1-azatricyclo[14.4.0.017,19]icosan-3-yl]acetate
CID 58311289
tert-butyl 2-[(3S,4S,13R,16S,17R,19S)-13-formyl-4,18,18-trimethyl-2,15-dioxo-5-oxa-1-azatricyclo[14.4.0.017,19]icosan-3-yl]acetate;tert-butyl 2-[(3S,4S,13R,16S,17R,19S)-13-(hydroxymethyl)-4,18,18-trimethyl-2,15-dioxo-5-oxa-1-azatricyclo[14.4.0.017,19]icosan-3-yl]acetate
CID 161466551
(3S,13R,16S,17R,19S)-3-[(2S)-3,3-dimethyl-2-[(2-oxopiperidin-1-yl)methyl]butyl]-18,18-dimethyl-13-(2-oxohex-5-enoyl)-5-oxa-1-azatricyclo[14.4.0.017,19]icosane-2,15-dione
CID 58311262
N-cyclopropyl-2-[(3S,13R,16S,17R,19S)-18,18-dimethyl-3-[3-[1-[(5R)-2-methyl-1,1-dioxo-1,2-thiazolidin-5-yl]cyclohexyl]-2-oxopropyl]-2,15-dioxo-5-oxa-1-azatricyclo[14.4.0.017,19]icosan-13-yl]-2-oxoacetamide
CID 58310998
N-cyclopropyl-2-[(3R,14R,17S,18R,20S)-3-[3-[1-[(2S)-1,1-dioxothiolan-2-yl]cyclohexyl]-2-oxopropyl]-19,19-dimethyl-2,16-dioxo-1-azatricyclo[15.4.0.018,20]henicosan-14-yl]-2-oxoacetamide
CID 58311267
N-cyclopropyl-2-[(3R,13R,16S,17R,19S)-3-[3-[1-[(2R)-1,1-dioxothiolan-2-yl]cyclohexyl]-2-oxopropyl]-6,6-difluoro-18,18-dimethyl-2,15-dioxo-1-azatricyclo[14.4.0.017,19]icosan-13-yl]-2-oxoacetamide
CID 58311315
N-[(2S)-2-tert-butyl-5-[(3S,13R,16S,17R,19S)-18,18-dimethyl-2,15-dioxo-13-(2-oxohex-5-enoyl)-5-oxa-1-azatricyclo[14.4.0.017,19]icosan-3-yl]-4-oxopentyl]-N-methylethanesulfonamide
CID 58311143
2-[(3R,14R,17S,18R,20S)-3-[[(2S)-1-(4,4-dimethyl-2-oxopiperidin-1-yl)-3,3-dimethylbutan-2-yl]carbamoylamino]-19,19-dimethyl-2,16-dioxo-1,15-diazatricyclo[15.4.0.018,20]henicosan-14-yl]-2-oxo-N-propylacetamide
CID 42600355
2-[(3R,13R,16S,17R,19S)-3-[[(2S)-1-(4,4-dimethyl-2-oxopiperidin-1-yl)-3,3-dimethylbutan-2-yl]carbamoylamino]-18,18-dimethyl-2,15-dioxo-1,14-diazatricyclo[14.4.0.017,19]icosan-13-yl]-2-oxo-N-prop-2-enylacetamide
CID 11158364

Frequently Asked Questions

What is the IUPAC name of N-cyclopropyl-2-[(3S,4S,13R,16S,17R,19S)-3-[(4S)-4-[(4,4-dimethyl-2-oxopiperidin-1-yl)methyl]-5,5-dimethyl-2-oxohexyl]-4,18,18-trimethyl-2,15-dioxo-5-oxa-1-azatricyclo[14.4.0.017,19]icosan-13-yl]-2-oxoacetamide?
The IUPAC name of N-cyclopropyl-2-[(3S,4S,13R,16S,17R,19S)-3-[(4S)-4-[(4,4-dimethyl-2-oxopiperidin-1-yl)methyl]-5,5-dimethyl-2-oxohexyl]-4,18,18-trimethyl-2,15-dioxo-5-oxa-1-azatricyclo[14.4.0.017,19]icosan-13-yl]-2-oxoacetamide (CID 58311362) is N-cyclopropyl-2-[(3S,4S,13R,16S,17R,19S)-3-[(4S)-4-[(4,4-dimethyl-2-oxopiperidin-1-yl)methyl]-5,5-dimethyl-2-oxohexyl]-4,18,18-trimethyl-2,15-dioxo-5-oxa-1-azatricyclo[14.4.0.017,19]icosan-13-yl]-2-oxoacetamide.
What is the SMILES notation for N-cyclopropyl-2-[(3S,4S,13R,16S,17R,19S)-3-[(4S)-4-[(4,4-dimethyl-2-oxopiperidin-1-yl)methyl]-5,5-dimethyl-2-oxohexyl]-4,18,18-trimethyl-2,15-dioxo-5-oxa-1-azatricyclo[14.4.0.017,19]icosan-13-yl]-2-oxoacetamide?
The canonical SMILES for N-cyclopropyl-2-[(3S,4S,13R,16S,17R,19S)-3-[(4S)-4-[(4,4-dimethyl-2-oxopiperidin-1-yl)methyl]-5,5-dimethyl-2-oxohexyl]-4,18,18-trimethyl-2,15-dioxo-5-oxa-1-azatricyclo[14.4.0.017,19]icosan-13-yl]-2-oxoacetamide is C[C@@H]1OCCCCCCC[C@@H](C(=O)C(=O)NC2CC2)CC(=O)[C@@H]2[C@@H]3[C@H](CN2C(=O)[C@H]1CC(=O)C[C@H](CN1CCC(C)(C)CC1=O)C(C)(C)C)C3(C)C.
What is the InChIKey of N-cyclopropyl-2-[(3S,4S,13R,16S,17R,19S)-3-[(4S)-4-[(4,4-dimethyl-2-oxopiperidin-1-yl)methyl]-5,5-dimethyl-2-oxohexyl]-4,18,18-trimethyl-2,15-dioxo-5-oxa-1-azatricyclo[14.4.0.017,19]icosan-13-yl]-2-oxoacetamide?
The InChIKey is HHEOZCAJYQGCQL-JQSNTWDTSA-N. The full InChI is InChI=1S/C42H67N3O7/c1-26-31(22-30(46)21-28(40(2,3)4)24-44-18-17-41(5,6)23-34(44)48)39(51)45-25-32-35(42(32,7)8)36(45)33(47)20-27(14-12-10-9-11-13-19-52-26)37(49)38(50)43-29-15-16-29/h26-29,31-32,35-36H,9-25H2,1-8H3,(H,43,50)/t26-,27+,28+,31-,32-,35-,36+/m0/s1.
What are the key properties of N-cyclopropyl-2-[(3S,4S,13R,16S,17R,19S)-3-[(4S)-4-[(4,4-dimethyl-2-oxopiperidin-1-yl)methyl]-5,5-dimethyl-2-oxohexyl]-4,18,18-trimethyl-2,15-dioxo-5-oxa-1-azatricyclo[14.4.0.017,19]icosan-13-yl]-2-oxoacetamide?
N-cyclopropyl-2-[(3S,4S,13R,16S,17R,19S)-3-[(4S)-4-[(4,4-dimethyl-2-oxopiperidin-1-yl)methyl]-5,5-dimethyl-2-oxohexyl]-4,18,18-trimethyl-2,15-dioxo-5-oxa-1-azatricyclo[14.4.0.017,19]icosan-13-yl]-2-oxoacetamide has a molecular weight of 726.01 g/mol, XLogP of 5.93, 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,4S,13R,16S,17R,19S)-3-[(4S)-4-[(4,4-dimethyl-2-oxopiperidin-1-yl)methyl]-5,5-dimethyl-2-oxohexyl]-4,18,18-trimethyl-2,15-dioxo-5-oxa-1-azatricyclo[14.4.0.017,19]icosan-13-yl]-2-oxoacetamide is sourced from PubChem (CID 58311362), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).