(2Z)-4-[[2-[(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-oxoethyl]amino]penta-2,4-dienoic acid

C27H23N3O7 — CID 89231703

IUPAC(2Z)-4-[[2-[(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-oxoethyl]amino]penta-2,4-dienoic acid
SMILESC=C(/C=C\C(=O)O)NCC(=O)OC1(CC)C(=O)OCc2c1cc1n(c2=O)Cc2cc3ccccc3nc2-1
InChIInChI=1S/C27H23N3O7/c1-3-27(37-23(33)12-28-15(2)8-9-22(31)32)19-11-21-24-17(10-16-6-4-5-7-20(16)29-24)13-30(21)25(34)18(19)14-36-26(27)35/h4-11,28H,2-3,12-14H2,1H3,(H,31,32)/b9-8-
InChIKeyUSFVDUBTPYQTHU-HJWRWDBZSA-N
MW501.50 g/mol
LogP2.37
Rot. Bonds7

About (2Z)-4-[[2-[(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-oxoethyl]amino]penta-2,4-dienoic acid

(2Z)-4-[[2-[(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-oxoethyl]amino]penta-2,4-dienoic acid (PubChem CID 89231703) has the molecular formula C27H23N3O7 and a molecular weight of 501.50 g/mol. Its IUPAC name is (2Z)-4-[[2-[(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-oxoethyl]amino]penta-2,4-dienoic acid.

Molecular Properties

Compound Name(2Z)-4-[[2-[(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-oxoethyl]amino]penta-2,4-dienoic acid
PubChem CID89231703
Molecular FormulaC27H23N3O7
Molecular Weight501.50 g/mol
Exact Mass501.15
IUPAC Name(2Z)-4-[[2-[(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-oxoethyl]amino]penta-2,4-dienoic acid
SMILESC=C(/C=C\C(=O)O)NCC(=O)OC1(CC)C(=O)OCc2c1cc1n(c2=O)Cc2cc3ccccc3nc2-1
InChIInChI=1S/C27H23N3O7/c1-3-27(37-23(33)12-28-15(2)8-9-22(31)32)19-11-21-24-17(10-16-6-4-5-7-20(16)29-24)13-30(21)25(34)18(19)14-36-26(27)35/h4-11,28H,2-3,12-14H2,1H3,(H,31,32)/b9-8-
InChIKeyUSFVDUBTPYQTHU-HJWRWDBZSA-N
XLogP2.37
TPSA136.82 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500501.50
LogP ≤ 52.37
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

Analyze (2Z)-4-[[2-[(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-oxoethyl]amino]penta-2,4-dienoic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2Z)-4-[[2-[(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-oxoethyl]amino]penta-2,4-dienoic acid?
The IUPAC name of (2Z)-4-[[2-[(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-oxoethyl]amino]penta-2,4-dienoic acid (CID 89231703) is (2Z)-4-[[2-[(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-oxoethyl]amino]penta-2,4-dienoic acid.
What is the SMILES notation for (2Z)-4-[[2-[(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-oxoethyl]amino]penta-2,4-dienoic acid?
The canonical SMILES for (2Z)-4-[[2-[(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-oxoethyl]amino]penta-2,4-dienoic acid is C=C(/C=C\C(=O)O)NCC(=O)OC1(CC)C(=O)OCc2c1cc1n(c2=O)Cc2cc3ccccc3nc2-1.
What is the InChIKey of (2Z)-4-[[2-[(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-oxoethyl]amino]penta-2,4-dienoic acid?
The InChIKey is USFVDUBTPYQTHU-HJWRWDBZSA-N. The full InChI is InChI=1S/C27H23N3O7/c1-3-27(37-23(33)12-28-15(2)8-9-22(31)32)19-11-21-24-17(10-16-6-4-5-7-20(16)29-24)13-30(21)25(34)18(19)14-36-26(27)35/h4-11,28H,2-3,12-14H2,1H3,(H,31,32)/b9-8-.
What are the key properties of (2Z)-4-[[2-[(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-oxoethyl]amino]penta-2,4-dienoic acid?
(2Z)-4-[[2-[(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-oxoethyl]amino]penta-2,4-dienoic acid has a molecular weight of 501.50 g/mol, XLogP of 2.37, 7 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (2Z)-4-[[2-[(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-oxoethyl]amino]penta-2,4-dienoic acid is sourced from PubChem (CID 89231703), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).