[(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

C21H19N3O5 — CID 163977305

IUPAC[(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
SMILESC[C@@]1(OC(=O)CN)C(=O)OCC2C(=O)N3Cc4cc5ccccc5nc4C3=CC21
InChIInChI=1S/C21H19N3O5/c1-21(29-17(25)8-22)14-7-16-18-12(6-11-4-2-3-5-15(11)23-18)9-24(16)19(26)13(14)10-28-20(21)27/h2-7,13-14H,8-10,22H2,1H3/t13?,14?,21-/m0/s1
InChIKeySVHLPLNCMBEURJ-ABNGFUMUSA-N
MW393.40 g/mol
LogP0.98
Rot. Bonds2

About [(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

[(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 (PubChem CID 163977305) has the molecular formula C21H19N3O5 and a molecular weight of 393.40 g/mol. Its IUPAC name is [(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.

Molecular Properties

Compound Name[(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
PubChem CID163977305
Molecular FormulaC21H19N3O5
Molecular Weight393.40 g/mol
Exact Mass393.13
IUPAC Name[(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
SMILESC[C@@]1(OC(=O)CN)C(=O)OCC2C(=O)N3Cc4cc5ccccc5nc4C3=CC21
InChIInChI=1S/C21H19N3O5/c1-21(29-17(25)8-22)14-7-16-18-12(6-11-4-2-3-5-15(11)23-18)9-24(16)19(26)13(14)10-28-20(21)27/h2-7,13-14H,8-10,22H2,1H3/t13?,14?,21-/m0/s1
InChIKeySVHLPLNCMBEURJ-ABNGFUMUSA-N
XLogP0.98
TPSA111.82 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.40
LogP ≤ 50.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze [(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 with MolForge

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Related Compounds

(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
[(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
[(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
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)-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
(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] 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
[(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
1-(8-methyl-9-oxo-11H-indolizino[1,2-b]quinolin-7-yl)propyl 2-aminoacetate;2,2,2-trifluoroacetic acid
CID 67874022
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

Frequently Asked Questions

What is the IUPAC name of [(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?
The IUPAC name of [(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) is [(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.
What is the SMILES notation for [(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?
The canonical SMILES for [(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 is C[C@@]1(OC(=O)CN)C(=O)OCC2C(=O)N3Cc4cc5ccccc5nc4C3=CC21.
What is the InChIKey of [(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?
The InChIKey is SVHLPLNCMBEURJ-ABNGFUMUSA-N. The full InChI is InChI=1S/C21H19N3O5/c1-21(29-17(25)8-22)14-7-16-18-12(6-11-4-2-3-5-15(11)23-18)9-24(16)19(26)13(14)10-28-20(21)27/h2-7,13-14H,8-10,22H2,1H3/t13?,14?,21-/m0/s1.
What are the key properties of [(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?
[(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 has a molecular weight of 393.40 g/mol, XLogP of 0.98, 2 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(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 is sourced from PubChem (CID 163977305), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).