[(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

C27H31N3O5 — CID 167271387

IUPAC[(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
SMILESCC[C@@]1(OC(=O)CN[C@@H](C)C(C)C)C(=O)OCC2C(=O)N3Cc4cc5ccccc5nc4C3=CC21
InChIInChI=1S/C27H31N3O5/c1-5-27(35-23(31)12-28-16(4)15(2)3)20-11-22-24-18(10-17-8-6-7-9-21(17)29-24)13-30(22)25(32)19(20)14-34-26(27)33/h6-11,15-16,19-20,28H,5,12-14H2,1-4H3/t16-,19?,20?,27-/m0/s1
InChIKeyARABGWGQWUCELG-ASPDTERDSA-N
MW477.56 g/mol
LogP3.05
Rot. Bonds6

About [(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

[(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 (PubChem CID 167271387) has the molecular formula C27H31N3O5 and a molecular weight of 477.56 g/mol. Its IUPAC name is [(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.

Molecular Properties

Compound Name[(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
PubChem CID167271387
Molecular FormulaC27H31N3O5
Molecular Weight477.56 g/mol
Exact Mass477.23
IUPAC Name[(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
SMILESCC[C@@]1(OC(=O)CN[C@@H](C)C(C)C)C(=O)OCC2C(=O)N3Cc4cc5ccccc5nc4C3=CC21
InChIInChI=1S/C27H31N3O5/c1-5-27(35-23(31)12-28-16(4)15(2)3)20-11-22-24-18(10-17-8-6-7-9-21(17)29-24)13-30(22)25(32)19(20)14-34-26(27)33/h6-11,15-16,19-20,28H,5,12-14H2,1-4H3/t16-,19?,20?,27-/m0/s1
InChIKeyARABGWGQWUCELG-ASPDTERDSA-N
XLogP3.05
TPSA97.83 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500477.56
LogP ≤ 53.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze [(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 with MolForge

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Related Compounds

[(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-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-(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-[[(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-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-acetamidoacetate
CID 11719289
(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
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),2,4,6,8,10,15(20)-heptaen-19-yl] 2-[(2-methylpropan-2-yl)oxycarbonylamino]acetate
CID 58960529
[(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-(methylamino)acetyl]amino]acetyl]amino]acetate
CID 58960513
(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-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

Frequently Asked Questions

What is the IUPAC name of [(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?
The IUPAC name of [(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) is [(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.
What is the SMILES notation for [(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?
The canonical SMILES for [(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 is CC[C@@]1(OC(=O)CN[C@@H](C)C(C)C)C(=O)OCC2C(=O)N3Cc4cc5ccccc5nc4C3=CC21.
What is the InChIKey of [(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?
The InChIKey is ARABGWGQWUCELG-ASPDTERDSA-N. The full InChI is InChI=1S/C27H31N3O5/c1-5-27(35-23(31)12-28-16(4)15(2)3)20-11-22-24-18(10-17-8-6-7-9-21(17)29-24)13-30(22)25(32)19(20)14-34-26(27)33/h6-11,15-16,19-20,28H,5,12-14H2,1-4H3/t16-,19?,20?,27-/m0/s1.
What are the key properties of [(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?
[(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 has a molecular weight of 477.56 g/mol, XLogP of 3.05, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(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 is sourced from PubChem (CID 167271387), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).