(19S)-19-(3-amino-2-oxopropyl)-19-ethyl-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4,6,8,10-hexaene-14,18-dione

C23H23N3O4 — CID 144818552

IUPAC(19S)-19-(3-amino-2-oxopropyl)-19-ethyl-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4,6,8,10-hexaene-14,18-dione
SMILESCC[C@@]1(CC(=O)CN)C(=O)OCC2C(=O)N3Cc4cc5ccccc5nc4C3=CC21
InChIInChI=1S/C23H23N3O4/c1-2-23(9-15(27)10-24)17-8-19-20-14(7-13-5-3-4-6-18(13)25-20)11-26(19)21(28)16(17)12-30-22(23)29/h3-8,16-17H,2,9-12,24H2,1H3/t16?,17?,23-/m0/s1
InChIKeyCPAMPUJSGURHOU-OCJFHSIUSA-N
MW405.45 g/mol
LogP2.04
Rot. Bonds4

About (19S)-19-(3-amino-2-oxopropyl)-19-ethyl-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4,6,8,10-hexaene-14,18-dione

(19S)-19-(3-amino-2-oxopropyl)-19-ethyl-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4,6,8,10-hexaene-14,18-dione (PubChem CID 144818552) has the molecular formula C23H23N3O4 and a molecular weight of 405.45 g/mol. Its IUPAC name is (19S)-19-(3-amino-2-oxopropyl)-19-ethyl-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4,6,8,10-hexaene-14,18-dione.

Molecular Properties

Compound Name(19S)-19-(3-amino-2-oxopropyl)-19-ethyl-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4,6,8,10-hexaene-14,18-dione
PubChem CID144818552
Molecular FormulaC23H23N3O4
Molecular Weight405.45 g/mol
Exact Mass405.17
IUPAC Name(19S)-19-(3-amino-2-oxopropyl)-19-ethyl-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4,6,8,10-hexaene-14,18-dione
SMILESCC[C@@]1(CC(=O)CN)C(=O)OCC2C(=O)N3Cc4cc5ccccc5nc4C3=CC21
InChIInChI=1S/C23H23N3O4/c1-2-23(9-15(27)10-24)17-8-19-20-14(7-13-5-3-4-6-18(13)25-20)11-26(19)21(28)16(17)12-30-22(23)29/h3-8,16-17H,2,9-12,24H2,1H3/t16?,17?,23-/m0/s1
InChIKeyCPAMPUJSGURHOU-OCJFHSIUSA-N
XLogP2.04
TPSA102.59 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.45
LogP ≤ 52.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze (19S)-19-(3-amino-2-oxopropyl)-19-ethyl-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4,6,8,10-hexaene-14,18-dione with MolForge

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Related Compounds

[(19S)-19-methyl-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-hexaen-19-yl] 2-aminoacetate
CID 163977305
[(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-hexaen-19-yl] 2-aminopropanoate
CID 59032616
[(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-hexaen-19-yl] 2-[[(2S)-3-methylbutan-2-yl]amino]acetate
CID 167271387
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)-10,19-diethyl-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-hexaen-7-yl] 1-benzhydrylpyrrolidine-2-carboxylate
CID 167031141
[(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-hexaen-19-yl] 2-[[(2S)-2-[[(1S,3S,6S,8R,11S,16S,18R,21S,23R,26S,28S,33S,36R,38R,40R,42R,44R,45S,46R,48R)-25-[[(2S)-3-[[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-hexaen-19-yl]oxy]-2-oxoethyl]amino]-2-(methylamino)-3-oxopropyl]sulfanylmethyl]-36,37,38,39,40,41,42,43,44,45,46,47,48,49-tetradecahydroxy-10,15,20,30,35-pentakis(hydroxymethyl)-2,4,7,9,12,14,17,19,22,24,27,29,32,34-tetradecaoxaoctacyclo[31.2.2.23,6.28,11.213,16.218,21.223,26.228,31]nonatetracontan-5-yl]methylsulfanylmethyl]-4-oxo-6-[2-(3-oxobutoxy)ethoxy]hexanoyl]amino]acetate
CID 159807073
(19S)-19-ethyl-19-hydroxy-5,6,7,8,10-pentamethyl-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4,6,8,10-hexaene-14,18-dione
CID 59876161
(19S)-19-cyclopropyl-19-ethyl-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 145418842
(19R)-19-ethyl-19-(hydroxymethyl)-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 72941830
(18R,19S)-19-ethyl-18,19-dihydroxy-16-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4,6,8,10,15(20)-heptaen-14-one
CID 71614079
(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)-21-chloro-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 6711820

Frequently Asked Questions

What is the IUPAC name of (19S)-19-(3-amino-2-oxopropyl)-19-ethyl-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4,6,8,10-hexaene-14,18-dione?
The IUPAC name of (19S)-19-(3-amino-2-oxopropyl)-19-ethyl-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4,6,8,10-hexaene-14,18-dione (CID 144818552) is (19S)-19-(3-amino-2-oxopropyl)-19-ethyl-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4,6,8,10-hexaene-14,18-dione.
What is the SMILES notation for (19S)-19-(3-amino-2-oxopropyl)-19-ethyl-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4,6,8,10-hexaene-14,18-dione?
The canonical SMILES for (19S)-19-(3-amino-2-oxopropyl)-19-ethyl-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4,6,8,10-hexaene-14,18-dione is CC[C@@]1(CC(=O)CN)C(=O)OCC2C(=O)N3Cc4cc5ccccc5nc4C3=CC21.
What is the InChIKey of (19S)-19-(3-amino-2-oxopropyl)-19-ethyl-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4,6,8,10-hexaene-14,18-dione?
The InChIKey is CPAMPUJSGURHOU-OCJFHSIUSA-N. The full InChI is InChI=1S/C23H23N3O4/c1-2-23(9-15(27)10-24)17-8-19-20-14(7-13-5-3-4-6-18(13)25-20)11-26(19)21(28)16(17)12-30-22(23)29/h3-8,16-17H,2,9-12,24H2,1H3/t16?,17?,23-/m0/s1.
What are the key properties of (19S)-19-(3-amino-2-oxopropyl)-19-ethyl-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4,6,8,10-hexaene-14,18-dione?
(19S)-19-(3-amino-2-oxopropyl)-19-ethyl-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4,6,8,10-hexaene-14,18-dione has a molecular weight of 405.45 g/mol, XLogP of 2.04, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (19S)-19-(3-amino-2-oxopropyl)-19-ethyl-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4,6,8,10-hexaene-14,18-dione is sourced from PubChem (CID 144818552), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).