2-(8-amino-19-ethyl-19-hydroxy-14,18-dioxo-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4,6,8,10,15(20)-heptaen-5-yl)acetic acid

C22H19N3O6 — CID 174370008

IUPAC2-(8-amino-19-ethyl-19-hydroxy-14,18-dioxo-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4,6,8,10,15(20)-heptaen-5-yl)acetic acid
SMILESCCC1(O)C(=O)OCc2c1cc1n(c2=O)Cc2cc3c(N)ccc(CC(=O)O)c3nc2-1
InChIInChI=1S/C22H19N3O6/c1-2-22(30)14-7-16-19-11(8-25(16)20(28)13(14)9-31-21(22)29)5-12-15(23)4-3-10(6-17(26)27)18(12)24-19/h3-5,7,30H,2,6,8-9,23H2,1H3,(H,26,27)
InChIKeyBJGFTALGFDNAKF-UHFFFAOYSA-N
MW421.41 g/mol
LogP1.29
Rot. Bonds3

About 2-(8-amino-19-ethyl-19-hydroxy-14,18-dioxo-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4,6,8,10,15(20)-heptaen-5-yl)acetic acid

2-(8-amino-19-ethyl-19-hydroxy-14,18-dioxo-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4,6,8,10,15(20)-heptaen-5-yl)acetic acid (PubChem CID 174370008) has the molecular formula C22H19N3O6 and a molecular weight of 421.41 g/mol. Its IUPAC name is 2-(8-amino-19-ethyl-19-hydroxy-14,18-dioxo-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4,6,8,10,15(20)-heptaen-5-yl)acetic acid.

Molecular Properties

Compound Name2-(8-amino-19-ethyl-19-hydroxy-14,18-dioxo-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4,6,8,10,15(20)-heptaen-5-yl)acetic acid
PubChem CID174370008
Molecular FormulaC22H19N3O6
Molecular Weight421.41 g/mol
Exact Mass421.13
IUPAC Name2-(8-amino-19-ethyl-19-hydroxy-14,18-dioxo-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4,6,8,10,15(20)-heptaen-5-yl)acetic acid
SMILESCCC1(O)C(=O)OCc2c1cc1n(c2=O)Cc2cc3c(N)ccc(CC(=O)O)c3nc2-1
InChIInChI=1S/C22H19N3O6/c1-2-22(30)14-7-16-19-11(8-25(16)20(28)13(14)9-31-21(22)29)5-12-15(23)4-3-10(6-17(26)27)18(12)24-19/h3-5,7,30H,2,6,8-9,23H2,1H3,(H,26,27)
InChIKeyBJGFTALGFDNAKF-UHFFFAOYSA-N
XLogP1.29
TPSA144.74 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.41
LogP ≤ 51.29
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze 2-(8-amino-19-ethyl-19-hydroxy-14,18-dioxo-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4,6,8,10,15(20)-heptaen-5-yl)acetic acid with MolForge

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Related Compounds

(19S)-8-[1-(dimethylamino)ethyl]-5,19-diethyl-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
CID 143527554
methyl 3-[(19S)-7-amino-19-ethyl-19-hydroxy-14,18-dioxo-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4(9),5,7,10,15(20)-heptaen-8-yl]propanoate
CID 57146384
(19S)-19-ethyl-8,19-dihydroxy-7-prop-2-enyl-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4(9),5,7,10,15(20)-heptaene-14,18-dione
CID 139219282
(19S)-19-ethyl-19-hydroxy-8-(trimethylsilylmethyl)-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
CID 57253747
(19S)-8-(aminomethyl)-19-ethyl-7,19-dihydroxy-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4(9),5,7,10,15(20)-heptaene-14,18-dione
CID 56602815
7-[(dimethylamino)methyl]-19-ethyl-8,19-dihydroxy-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4(9),5,7,10,15(20)-heptaene-14,18-dione
CID 135939737
8-bromo-19-ethyl-19-hydroxy-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4(9),5,7,10,15(20)-heptaene-14,18-dione
CID 15589451
(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
(19S)-19-ethyl-19-hydroxy-5-(3-oxo-3-phenylpropyl)-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 57019363
5-[tert-butyl(dimethyl)silyl]-19-ethyl-8,19-dihydroxy-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
CID 135939733
(19S)-8-tert-butyl-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
CID 121459583
(19S)-19-ethyl-7,19-dihydroxy-8-[hydroxy(dimethyl)silyl]-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4(9),5,7,10,15(20)-heptaene-14,18-dione
CID 162165259

Frequently Asked Questions

What is the IUPAC name of 2-(8-amino-19-ethyl-19-hydroxy-14,18-dioxo-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4,6,8,10,15(20)-heptaen-5-yl)acetic acid?
The IUPAC name of 2-(8-amino-19-ethyl-19-hydroxy-14,18-dioxo-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4,6,8,10,15(20)-heptaen-5-yl)acetic acid (CID 174370008) is 2-(8-amino-19-ethyl-19-hydroxy-14,18-dioxo-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4,6,8,10,15(20)-heptaen-5-yl)acetic acid.
What is the SMILES notation for 2-(8-amino-19-ethyl-19-hydroxy-14,18-dioxo-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4,6,8,10,15(20)-heptaen-5-yl)acetic acid?
The canonical SMILES for 2-(8-amino-19-ethyl-19-hydroxy-14,18-dioxo-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4,6,8,10,15(20)-heptaen-5-yl)acetic acid is CCC1(O)C(=O)OCc2c1cc1n(c2=O)Cc2cc3c(N)ccc(CC(=O)O)c3nc2-1.
What is the InChIKey of 2-(8-amino-19-ethyl-19-hydroxy-14,18-dioxo-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4,6,8,10,15(20)-heptaen-5-yl)acetic acid?
The InChIKey is BJGFTALGFDNAKF-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H19N3O6/c1-2-22(30)14-7-16-19-11(8-25(16)20(28)13(14)9-31-21(22)29)5-12-15(23)4-3-10(6-17(26)27)18(12)24-19/h3-5,7,30H,2,6,8-9,23H2,1H3,(H,26,27).
What are the key properties of 2-(8-amino-19-ethyl-19-hydroxy-14,18-dioxo-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4,6,8,10,15(20)-heptaen-5-yl)acetic acid?
2-(8-amino-19-ethyl-19-hydroxy-14,18-dioxo-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4,6,8,10,15(20)-heptaen-5-yl)acetic acid has a molecular weight of 421.41 g/mol, XLogP of 1.29, 3 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(8-amino-19-ethyl-19-hydroxy-14,18-dioxo-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4,6,8,10,15(20)-heptaen-5-yl)acetic acid is sourced from PubChem (CID 174370008), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).