ethyl (3S,13R,16S,17R,19S)-3,18,18-trimethyl-2,15-dioxo-1-azatricyclo[14.4.0.017,19]icosane-13-carboxylate

C25H41NO4 — CID 58311352

IUPACethyl (3S,13R,16S,17R,19S)-3,18,18-trimethyl-2,15-dioxo-1-azatricyclo[14.4.0.017,19]icosane-13-carboxylate
SMILESCCOC(=O)[C@@H]1CCCCCCCCC[C@H](C)C(=O)N2C[C@H]3[C@@H]([C@H]2C(=O)C1)C3(C)C
InChIInChI=1S/C25H41NO4/c1-5-30-24(29)18-14-12-10-8-6-7-9-11-13-17(2)23(28)26-16-19-21(25(19,3)4)22(26)20(27)15-18/h17-19,21-22H,5-16H2,1-4H3/t17-,18+,19-,21-,22+/m0/s1
InChIKeyQRKPCPUXUQFCRJ-HIHICTBBSA-N
MW419.61 g/mol
LogP4.77
Rot. Bonds2

About ethyl (3S,13R,16S,17R,19S)-3,18,18-trimethyl-2,15-dioxo-1-azatricyclo[14.4.0.017,19]icosane-13-carboxylate

ethyl (3S,13R,16S,17R,19S)-3,18,18-trimethyl-2,15-dioxo-1-azatricyclo[14.4.0.017,19]icosane-13-carboxylate (PubChem CID 58311352) has the molecular formula C25H41NO4 and a molecular weight of 419.61 g/mol. Its IUPAC name is ethyl (3S,13R,16S,17R,19S)-3,18,18-trimethyl-2,15-dioxo-1-azatricyclo[14.4.0.017,19]icosane-13-carboxylate.

Molecular Properties

Compound Nameethyl (3S,13R,16S,17R,19S)-3,18,18-trimethyl-2,15-dioxo-1-azatricyclo[14.4.0.017,19]icosane-13-carboxylate
PubChem CID58311352
Molecular FormulaC25H41NO4
Molecular Weight419.61 g/mol
Exact Mass419.30
IUPAC Nameethyl (3S,13R,16S,17R,19S)-3,18,18-trimethyl-2,15-dioxo-1-azatricyclo[14.4.0.017,19]icosane-13-carboxylate
SMILESCCOC(=O)[C@@H]1CCCCCCCCC[C@H](C)C(=O)N2C[C@H]3[C@@H]([C@H]2C(=O)C1)C3(C)C
InChIInChI=1S/C25H41NO4/c1-5-30-24(29)18-14-12-10-8-6-7-9-11-13-17(2)23(28)26-16-19-21(25(19,3)4)22(26)20(27)15-18/h17-19,21-22H,5-16H2,1-4H3/t17-,18+,19-,21-,22+/m0/s1
InChIKeyQRKPCPUXUQFCRJ-HIHICTBBSA-N
XLogP4.77
TPSA63.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.61
LogP ≤ 54.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze ethyl (3S,13R,16S,17R,19S)-3,18,18-trimethyl-2,15-dioxo-1-azatricyclo[14.4.0.017,19]icosane-13-carboxylate with MolForge

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Related Compounds

1-O-ethyl 3-O-fluoro 2-[2-[3-[(2-methylpropan-2-yl)oxycarbonyl]-3-azabicyclo[3.1.0]hexan-2-yl]-2-oxoethyl]propanedioate
CID 155734302
methyl (2S)-3-[(2S)-2-tert-butyl-6,6-dimethyl-4-oxoheptanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxylate
CID 58262728
ethyl (1S,4R,6S,14S,18S)-18-hydroxy-14-methyl-2,15-dioxo-16-azatricyclo[14.3.0.04,6]nonadecane-4-carboxylate
CID 58275630
tert-butyl (3S)-3-[(heptylamino)methyl]-4-[(1R,2S,5S)-2-[(3R)-4-methoxy-3-methyl-4-oxobutanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-3-yl]-4-oxobutanoate
CID 58311001
methyl (3S,8E,14R,17S,18R)-3,4,4,19,19-pentamethyl-2,16-dioxo-1-azatricyclo[15.4.0.018,20]henicos-8-ene-14-carboxylate
CID 58311043
methyl 5-acetyloxy-4-oxo-5-[(3S,14R,18R,20S)-3,19,19-trimethyl-2,16-dioxo-1-azatricyclo[15.4.0.018,20]henicosan-14-yl]pentanoate
CID 58311054
tert-butyl 2-[(3R,13R,16S,17R,19S)-13-(3-cyclopropyl-2-oxopropanoyl)-18,18-dimethyl-2,15-dioxo-1-azatricyclo[14.4.0.017,19]icosan-3-yl]acetate
CID 58311059
tert-butyl 2-[(3S,13R,16S,17R,19S)-13-formyl-18,18-dimethyl-2,15-dioxo-5-oxa-1-azatricyclo[14.4.0.017,19]icosan-3-yl]acetate
CID 58311070
(3S,14R,17S,18R)-14-(hydroxymethyl)-3,4,4,19,19-pentamethyl-1-azatricyclo[15.4.0.018,20]henicosane-2,16-dione
CID 58311071
ethyl (3S,4S,13R,16S,17R,19S)-4,18,18-trimethyl-3-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-2,15-dioxo-5-oxa-1-azatricyclo[14.4.0.017,19]icosane-13-carboxylate
CID 58311080
methyl 4-oxo-5-[(3S,14R,17S,18R)-3,4,4,19,19-pentamethyl-2,16-dioxo-1-azatricyclo[15.4.0.018,20]henicosan-14-yl]hexanoate
CID 58311087
methyl (2R)-2-[2-[(1R,2S)-6,6-dimethyl-3-[(2S)-2,3,3-trimethylnon-8-enoyl]-3-azabicyclo[3.1.0]hexan-2-yl]-2-oxoethyl]oct-7-enoate
CID 58311090

Frequently Asked Questions

What is the IUPAC name of ethyl (3S,13R,16S,17R,19S)-3,18,18-trimethyl-2,15-dioxo-1-azatricyclo[14.4.0.017,19]icosane-13-carboxylate?
The IUPAC name of ethyl (3S,13R,16S,17R,19S)-3,18,18-trimethyl-2,15-dioxo-1-azatricyclo[14.4.0.017,19]icosane-13-carboxylate (CID 58311352) is ethyl (3S,13R,16S,17R,19S)-3,18,18-trimethyl-2,15-dioxo-1-azatricyclo[14.4.0.017,19]icosane-13-carboxylate.
What is the SMILES notation for ethyl (3S,13R,16S,17R,19S)-3,18,18-trimethyl-2,15-dioxo-1-azatricyclo[14.4.0.017,19]icosane-13-carboxylate?
The canonical SMILES for ethyl (3S,13R,16S,17R,19S)-3,18,18-trimethyl-2,15-dioxo-1-azatricyclo[14.4.0.017,19]icosane-13-carboxylate is CCOC(=O)[C@@H]1CCCCCCCCC[C@H](C)C(=O)N2C[C@H]3[C@@H]([C@H]2C(=O)C1)C3(C)C.
What is the InChIKey of ethyl (3S,13R,16S,17R,19S)-3,18,18-trimethyl-2,15-dioxo-1-azatricyclo[14.4.0.017,19]icosane-13-carboxylate?
The InChIKey is QRKPCPUXUQFCRJ-HIHICTBBSA-N. The full InChI is InChI=1S/C25H41NO4/c1-5-30-24(29)18-14-12-10-8-6-7-9-11-13-17(2)23(28)26-16-19-21(25(19,3)4)22(26)20(27)15-18/h17-19,21-22H,5-16H2,1-4H3/t17-,18+,19-,21-,22+/m0/s1.
What are the key properties of ethyl (3S,13R,16S,17R,19S)-3,18,18-trimethyl-2,15-dioxo-1-azatricyclo[14.4.0.017,19]icosane-13-carboxylate?
ethyl (3S,13R,16S,17R,19S)-3,18,18-trimethyl-2,15-dioxo-1-azatricyclo[14.4.0.017,19]icosane-13-carboxylate has a molecular weight of 419.61 g/mol, XLogP of 4.77, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (3S,13R,16S,17R,19S)-3,18,18-trimethyl-2,15-dioxo-1-azatricyclo[14.4.0.017,19]icosane-13-carboxylate is sourced from PubChem (CID 58311352), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).