[(19S)-19-ethyl-19-hydroxy-14,18-dioxo-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2(11),3,5,7,9,15(20)-heptaen-7-yl] (2R,5S)-2,4,5-trimethylpiperazine-1-carboxylate

C28H30N4O6 — CID 174314136

IUPAC[(19S)-19-ethyl-19-hydroxy-14,18-dioxo-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2(11),3,5,7,9,15(20)-heptaen-7-yl] (2R,5S)-2,4,5-trimethylpiperazine-1-carboxylate
SMILESCC[C@@]1(O)C(=O)OCc2c1cc1n(c2=O)Cc2cc3cc(OC(=O)N4C[C@H](C)N(C)C[C@H]4C)ccc3nc2-1
InChIInChI=1S/C28H30N4O6/c1-5-28(36)21-10-23-24-18(13-32(23)25(33)20(21)14-37-26(28)34)8-17-9-19(6-7-22(17)29-24)38-27(35)31-12-15(2)30(4)11-16(31)3/h6-10,15-16,36H,5,11-14H2,1-4H3/t15-,16+,28-/m0/s1
InChIKeyZBUJZGVFPRAXFL-JMLKKNOCSA-N
MW518.57 g/mol
LogP2.60
Rot. Bonds2

About [(19S)-19-ethyl-19-hydroxy-14,18-dioxo-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2(11),3,5,7,9,15(20)-heptaen-7-yl] (2R,5S)-2,4,5-trimethylpiperazine-1-carboxylate

[(19S)-19-ethyl-19-hydroxy-14,18-dioxo-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2(11),3,5,7,9,15(20)-heptaen-7-yl] (2R,5S)-2,4,5-trimethylpiperazine-1-carboxylate (PubChem CID 174314136) has the molecular formula C28H30N4O6 and a molecular weight of 518.57 g/mol. Its IUPAC name is [(19S)-19-ethyl-19-hydroxy-14,18-dioxo-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2(11),3,5,7,9,15(20)-heptaen-7-yl] (2R,5S)-2,4,5-trimethylpiperazine-1-carboxylate.

Molecular Properties

Compound Name[(19S)-19-ethyl-19-hydroxy-14,18-dioxo-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2(11),3,5,7,9,15(20)-heptaen-7-yl] (2R,5S)-2,4,5-trimethylpiperazine-1-carboxylate
PubChem CID174314136
Molecular FormulaC28H30N4O6
Molecular Weight518.57 g/mol
Exact Mass518.22
IUPAC Name[(19S)-19-ethyl-19-hydroxy-14,18-dioxo-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2(11),3,5,7,9,15(20)-heptaen-7-yl] (2R,5S)-2,4,5-trimethylpiperazine-1-carboxylate
SMILESCC[C@@]1(O)C(=O)OCc2c1cc1n(c2=O)Cc2cc3cc(OC(=O)N4C[C@H](C)N(C)C[C@H]4C)ccc3nc2-1
InChIInChI=1S/C28H30N4O6/c1-5-28(36)21-10-23-24-18(13-32(23)25(33)20(21)14-37-26(28)34)8-17-9-19(6-7-22(17)29-24)38-27(35)31-12-15(2)30(4)11-16(31)3/h6-10,15-16,36H,5,11-14H2,1-4H3/t15-,16+,28-/m0/s1
InChIKeyZBUJZGVFPRAXFL-JMLKKNOCSA-N
XLogP2.60
TPSA114.20 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds2
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500518.57
LogP ≤ 52.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Analyze [(19S)-19-ethyl-19-hydroxy-14,18-dioxo-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2(11),3,5,7,9,15(20)-heptaen-7-yl] (2R,5S)-2,4,5-trimethylpiperazine-1-carboxylate with MolForge

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Related Compounds

[(19S)-19-ethyl-19-hydroxy-14,18-dioxo-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2(11),3,5,7,9,15(20)-heptaen-7-yl] hydrogen carbonate
CID 170426266
[(19S)-19-ethyl-19-hydroxy-14,18-dioxo-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2(11),3,5,7,9,15(20)-heptaen-7-yl] 2-heptylundecanoate
CID 69402879
(19-ethyl-19-hydroxy-14,18-dioxo-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2(11),3,5,7,9,15(20)-heptaen-7-yl) trifluoromethanesulfonate
CID 14680462
[(19R)-19-ethyl-19-hydroxy-14,18-dioxo-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2(11),3,5,7,9,15(20)-heptaen-7-yl] N-[6-(methylcarbamoylamino)hexyl]carbamate
CID 58599012
(19S)-19-ethyl-19-hydroxy-7-[4-(4-pentylpiperazin-1-yl)butoxy]-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2(11),3,5,7,9,15(20)-heptaene-14,18-dione
CID 167253334
2-[[(19S)-19-ethyl-19-hydroxy-14,18-dioxo-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2(11),3,5,7,9,15(20)-heptaen-7-yl]oxymethyl]prop-2-enoic acid
CID 178152601
(19S)-19-ethyl-19-hydroxy-7-(2-oxo-2-pyrrolidin-1-ylethoxy)-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2(11),3,5,7,9,15(20)-heptaene-14,18-dione
CID 162645726
7,19-diethyl-19-hydroxy-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2(11),3,5,7,9,15(20)-heptaene-14,18-dione;hydrochloride
CID 174832043
methyl 3-[(19S)-19-ethyl-19-hydroxy-14,18-dioxo-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2(11),3,5,7,9,15(20)-heptaen-7-yl]propanoate
CID 57141141
(19S)-19-ethyl-19-hydroxy-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4,6,8,10,15(20)-heptaene-14,18-dione;propanoic acid
CID 67096558
ethane;19-ethyl-19-hydroxy-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4,6,8,10,15(20)-heptaene-14,18-dione;sulfanol
CID 143616490
(19S)-19-ethyl-19-hydroxy-7-(3-oxobutyl)-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2(11),3,5,7,9,15(20)-heptaene-14,18-dione
CID 56980976

Frequently Asked Questions

What is the IUPAC name of [(19S)-19-ethyl-19-hydroxy-14,18-dioxo-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2(11),3,5,7,9,15(20)-heptaen-7-yl] (2R,5S)-2,4,5-trimethylpiperazine-1-carboxylate?
The IUPAC name of [(19S)-19-ethyl-19-hydroxy-14,18-dioxo-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2(11),3,5,7,9,15(20)-heptaen-7-yl] (2R,5S)-2,4,5-trimethylpiperazine-1-carboxylate (CID 174314136) is [(19S)-19-ethyl-19-hydroxy-14,18-dioxo-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2(11),3,5,7,9,15(20)-heptaen-7-yl] (2R,5S)-2,4,5-trimethylpiperazine-1-carboxylate.
What is the SMILES notation for [(19S)-19-ethyl-19-hydroxy-14,18-dioxo-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2(11),3,5,7,9,15(20)-heptaen-7-yl] (2R,5S)-2,4,5-trimethylpiperazine-1-carboxylate?
The canonical SMILES for [(19S)-19-ethyl-19-hydroxy-14,18-dioxo-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2(11),3,5,7,9,15(20)-heptaen-7-yl] (2R,5S)-2,4,5-trimethylpiperazine-1-carboxylate is CC[C@@]1(O)C(=O)OCc2c1cc1n(c2=O)Cc2cc3cc(OC(=O)N4C[C@H](C)N(C)C[C@H]4C)ccc3nc2-1.
What is the InChIKey of [(19S)-19-ethyl-19-hydroxy-14,18-dioxo-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2(11),3,5,7,9,15(20)-heptaen-7-yl] (2R,5S)-2,4,5-trimethylpiperazine-1-carboxylate?
The InChIKey is ZBUJZGVFPRAXFL-JMLKKNOCSA-N. The full InChI is InChI=1S/C28H30N4O6/c1-5-28(36)21-10-23-24-18(13-32(23)25(33)20(21)14-37-26(28)34)8-17-9-19(6-7-22(17)29-24)38-27(35)31-12-15(2)30(4)11-16(31)3/h6-10,15-16,36H,5,11-14H2,1-4H3/t15-,16+,28-/m0/s1.
What are the key properties of [(19S)-19-ethyl-19-hydroxy-14,18-dioxo-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2(11),3,5,7,9,15(20)-heptaen-7-yl] (2R,5S)-2,4,5-trimethylpiperazine-1-carboxylate?
[(19S)-19-ethyl-19-hydroxy-14,18-dioxo-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2(11),3,5,7,9,15(20)-heptaen-7-yl] (2R,5S)-2,4,5-trimethylpiperazine-1-carboxylate has a molecular weight of 518.57 g/mol, XLogP of 2.60, 2 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [(19S)-19-ethyl-19-hydroxy-14,18-dioxo-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2(11),3,5,7,9,15(20)-heptaen-7-yl] (2R,5S)-2,4,5-trimethylpiperazine-1-carboxylate is sourced from PubChem (CID 174314136), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).