[(19S)-19-ethyl-12,18-dioxo-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4,6,8,10,15(20)-heptaen-19-yl] 2-hydroxyacetate

C22H18N2O6 — CID 126730836

IUPAC[(19S)-19-ethyl-12,18-dioxo-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4,6,8,10,15(20)-heptaen-19-yl] 2-hydroxyacetate
SMILESCC[C@@]1(OC(=O)CO)C(=O)OCC2=C1C=C1c3nc4ccccc4cc3C(=O)N1C2
InChIInChI=1S/C22H18N2O6/c1-2-22(30-18(26)10-25)15-8-17-19-14(7-12-5-3-4-6-16(12)23-19)20(27)24(17)9-13(15)11-29-21(22)28/h3-8,25H,2,9-11H2,1H3/t22-/m0/s1
InChIKeyFUPWZCKTCNWUKO-QFIPXVFZSA-N
MW406.39 g/mol
LogP1.58
Rot. Bonds3

About [(19S)-19-ethyl-12,18-dioxo-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4,6,8,10,15(20)-heptaen-19-yl] 2-hydroxyacetate

[(19S)-19-ethyl-12,18-dioxo-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4,6,8,10,15(20)-heptaen-19-yl] 2-hydroxyacetate (PubChem CID 126730836) has the molecular formula C22H18N2O6 and a molecular weight of 406.39 g/mol. Its IUPAC name is [(19S)-19-ethyl-12,18-dioxo-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4,6,8,10,15(20)-heptaen-19-yl] 2-hydroxyacetate.

Molecular Properties

Compound Name[(19S)-19-ethyl-12,18-dioxo-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4,6,8,10,15(20)-heptaen-19-yl] 2-hydroxyacetate
PubChem CID126730836
Molecular FormulaC22H18N2O6
Molecular Weight406.39 g/mol
Exact Mass406.12
IUPAC Name[(19S)-19-ethyl-12,18-dioxo-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4,6,8,10,15(20)-heptaen-19-yl] 2-hydroxyacetate
SMILESCC[C@@]1(OC(=O)CO)C(=O)OCC2=C1C=C1c3nc4ccccc4cc3C(=O)N1C2
InChIInChI=1S/C22H18N2O6/c1-2-22(30-18(26)10-25)15-8-17-19-14(7-12-5-3-4-6-16(12)23-19)20(27)24(17)9-13(15)11-29-21(22)28/h3-8,25H,2,9-11H2,1H3/t22-/m0/s1
InChIKeyFUPWZCKTCNWUKO-QFIPXVFZSA-N
XLogP1.58
TPSA106.03 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.39
LogP ≤ 51.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze [(19S)-19-ethyl-12,18-dioxo-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4,6,8,10,15(20)-heptaen-19-yl] 2-hydroxyacetate with MolForge

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Related Compounds

[(19S)-19-ethyl-14,18-dioxo-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4,6,8,10,15(20)-heptaen-19-yl] 2-[2-[2-[[(19S)-19-ethyl-14,18-dioxo-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4,6,8,10,15(20)-heptaen-19-yl]oxy]-2-oxoethoxy]ethoxy]acetate
CID 10463223
19-ethyl-19-hydroxy-14-methylidene-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4,6,8,10,15(20)-heptaen-18-one
CID 145499267
[(19S)-19-ethyl-14,18-dioxo-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4,6,8,10,15(20)-heptaen-19-yl] 4-bromobutanoate
CID 16662974
[(19S)-19-ethyl-14,18-dioxo-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4,6,8,10,15(20)-heptaen-19-yl] 2-acetamidoacetate
CID 11719289
4-O-(2,5-dioxopyrrolidin-1-yl) 1-O-(19-ethyl-14,18-dioxo-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4,6,8,10,15(20)-heptaen-19-yl) butanedioate
CID 175355301
[(19S)-19-ethyl-14,18-dioxo-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4,6,8,10,15(20)-heptaen-19-yl] 2-[(2-methylpropan-2-yl)oxycarbonylamino]acetate
CID 58960529
(19-ethyl-14,18-dioxo-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4,6,8,10,15(20)-heptaen-19-yl) (2S)-2-aminopropanoate
CID 174382040
[(19S)-19-ethyl-14,18-dioxo-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4,6,8,10,15(20)-heptaen-19-yl] 4-(4-methylpiperazin-1-yl)-4-oxobutanoate
CID 163807373
[(19S)-19-ethyl-14,18-dioxo-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4,6,8,10,15(20)-heptaen-19-yl] 2-[[2-[[2-(methylamino)acetyl]amino]acetyl]amino]acetate
CID 58960513
[(19S)-19-ethyl-14,18-dioxo-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4,6,8,10,15(20)-heptaen-19-yl] 2-piperazin-1-ylacetate;hydrochloride
CID 54604663
[(19S)-19-ethyl-14,18-dioxo-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4,6,8,10,15(20)-heptaen-19-yl] 2-piperazin-4-ium-1-ylacetate chloride
CID 5458889
[(19S)-19-ethyl-14,18-dioxo-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4,6,8,10,15(20)-heptaen-19-yl] (2R)-2-methylbutanoate
CID 71197661

Frequently Asked Questions

What is the IUPAC name of [(19S)-19-ethyl-12,18-dioxo-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4,6,8,10,15(20)-heptaen-19-yl] 2-hydroxyacetate?
The IUPAC name of [(19S)-19-ethyl-12,18-dioxo-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4,6,8,10,15(20)-heptaen-19-yl] 2-hydroxyacetate (CID 126730836) is [(19S)-19-ethyl-12,18-dioxo-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4,6,8,10,15(20)-heptaen-19-yl] 2-hydroxyacetate.
What is the SMILES notation for [(19S)-19-ethyl-12,18-dioxo-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4,6,8,10,15(20)-heptaen-19-yl] 2-hydroxyacetate?
The canonical SMILES for [(19S)-19-ethyl-12,18-dioxo-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4,6,8,10,15(20)-heptaen-19-yl] 2-hydroxyacetate is CC[C@@]1(OC(=O)CO)C(=O)OCC2=C1C=C1c3nc4ccccc4cc3C(=O)N1C2.
What is the InChIKey of [(19S)-19-ethyl-12,18-dioxo-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4,6,8,10,15(20)-heptaen-19-yl] 2-hydroxyacetate?
The InChIKey is FUPWZCKTCNWUKO-QFIPXVFZSA-N. The full InChI is InChI=1S/C22H18N2O6/c1-2-22(30-18(26)10-25)15-8-17-19-14(7-12-5-3-4-6-16(12)23-19)20(27)24(17)9-13(15)11-29-21(22)28/h3-8,25H,2,9-11H2,1H3/t22-/m0/s1.
What are the key properties of [(19S)-19-ethyl-12,18-dioxo-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4,6,8,10,15(20)-heptaen-19-yl] 2-hydroxyacetate?
[(19S)-19-ethyl-12,18-dioxo-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4,6,8,10,15(20)-heptaen-19-yl] 2-hydroxyacetate has a molecular weight of 406.39 g/mol, XLogP of 1.58, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(19S)-19-ethyl-12,18-dioxo-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4,6,8,10,15(20)-heptaen-19-yl] 2-hydroxyacetate is sourced from PubChem (CID 126730836), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).