[(19S)-10-ethyl-7-hydroxy-14,18-dioxo-19-prop-1-en-2-yl-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-19-yl] 2-aminoacetate

C25H23N3O6 — CID 145402064

IUPAC[(19S)-10-ethyl-7-hydroxy-14,18-dioxo-19-prop-1-en-2-yl-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-19-yl] 2-aminoacetate
SMILESC=C(C)[C@@]1(OC(=O)CN)C(=O)OCc2c1cc1n(c2=O)Cc2c-1nc1ccc(O)cc1c2CC
InChIInChI=1S/C25H23N3O6/c1-4-14-15-7-13(29)5-6-19(15)27-22-16(14)10-28-20(22)8-18-17(23(28)31)11-33-24(32)25(18,12(2)3)34-21(30)9-26/h5-8,29H,2,4,9-11,26H2,1,3H3/t25-/m0/s1
InChIKeyARNOHHKMHDYVAD-VWLOTQADSA-N
MW461.47 g/mol
LogP2.02
Rot. Bonds4

About [(19S)-10-ethyl-7-hydroxy-14,18-dioxo-19-prop-1-en-2-yl-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-19-yl] 2-aminoacetate

[(19S)-10-ethyl-7-hydroxy-14,18-dioxo-19-prop-1-en-2-yl-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-19-yl] 2-aminoacetate (PubChem CID 145402064) has the molecular formula C25H23N3O6 and a molecular weight of 461.47 g/mol. Its IUPAC name is [(19S)-10-ethyl-7-hydroxy-14,18-dioxo-19-prop-1-en-2-yl-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-19-yl] 2-aminoacetate.

Molecular Properties

Compound Name[(19S)-10-ethyl-7-hydroxy-14,18-dioxo-19-prop-1-en-2-yl-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-19-yl] 2-aminoacetate
PubChem CID145402064
Molecular FormulaC25H23N3O6
Molecular Weight461.47 g/mol
Exact Mass461.16
IUPAC Name[(19S)-10-ethyl-7-hydroxy-14,18-dioxo-19-prop-1-en-2-yl-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-19-yl] 2-aminoacetate
SMILESC=C(C)[C@@]1(OC(=O)CN)C(=O)OCc2c1cc1n(c2=O)Cc2c-1nc1ccc(O)cc1c2CC
InChIInChI=1S/C25H23N3O6/c1-4-14-15-7-13(29)5-6-19(15)27-22-16(14)10-28-20(22)8-18-17(23(28)31)11-33-24(32)25(18,12(2)3)34-21(30)9-26/h5-8,29H,2,4,9-11,26H2,1,3H3/t25-/m0/s1
InChIKeyARNOHHKMHDYVAD-VWLOTQADSA-N
XLogP2.02
TPSA133.74 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500461.47
LogP ≤ 52.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze [(19S)-10-ethyl-7-hydroxy-14,18-dioxo-19-prop-1-en-2-yl-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-19-yl] 2-aminoacetate with MolForge

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Related Compounds

(19S)-10,19-diethyl-7-hydroxy-19-methyl-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 166974475
[(19S)-10,19-diethyl-7-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-19-yl] carbamate
CID 139468397
[(19S)-10,19-diethyl-7-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-19-yl] hydrogen carbonate
CID 126663211
[(19S)-10-ethyl-7-hydroxy-19-methyl-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-19-yl] methyl carbonate
CID 163542628
(10,19-diethyl-7-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-19-yl) carbonochloridate
CID 90191282
[(19S)-10,19-diethyl-7-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-19-yl] 4-oxohexanoate
CID 58387812
CID 58291588
CID 58291588
(19S)-10,19-diethyl-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;[(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),5,7,10,15(20)-heptaen-7-yl] propanoate;propanoic acid
CID 159441978
CID 58332818
CID 58332818
[(19S)-10,19-diethyl-7-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-19-yl] 2-(propanoylamino)acetate;molecular hydrogen
CID 143734630
[(19S)-10,19-diethyl-7-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-19-yl] 2-(ethyldisulfanyl)ethyl carbonate
CID 167631649
[(19S)-10,19-diethyl-7-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-19-yl] 2-[(4-methylphenyl)methoxycarbonylamino]acetate
CID 59758183

Frequently Asked Questions

What is the IUPAC name of [(19S)-10-ethyl-7-hydroxy-14,18-dioxo-19-prop-1-en-2-yl-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-19-yl] 2-aminoacetate?
The IUPAC name of [(19S)-10-ethyl-7-hydroxy-14,18-dioxo-19-prop-1-en-2-yl-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-19-yl] 2-aminoacetate (CID 145402064) is [(19S)-10-ethyl-7-hydroxy-14,18-dioxo-19-prop-1-en-2-yl-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-19-yl] 2-aminoacetate.
What is the SMILES notation for [(19S)-10-ethyl-7-hydroxy-14,18-dioxo-19-prop-1-en-2-yl-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-19-yl] 2-aminoacetate?
The canonical SMILES for [(19S)-10-ethyl-7-hydroxy-14,18-dioxo-19-prop-1-en-2-yl-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-19-yl] 2-aminoacetate is C=C(C)[C@@]1(OC(=O)CN)C(=O)OCc2c1cc1n(c2=O)Cc2c-1nc1ccc(O)cc1c2CC.
What is the InChIKey of [(19S)-10-ethyl-7-hydroxy-14,18-dioxo-19-prop-1-en-2-yl-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-19-yl] 2-aminoacetate?
The InChIKey is ARNOHHKMHDYVAD-VWLOTQADSA-N. The full InChI is InChI=1S/C25H23N3O6/c1-4-14-15-7-13(29)5-6-19(15)27-22-16(14)10-28-20(22)8-18-17(23(28)31)11-33-24(32)25(18,12(2)3)34-21(30)9-26/h5-8,29H,2,4,9-11,26H2,1,3H3/t25-/m0/s1.
What are the key properties of [(19S)-10-ethyl-7-hydroxy-14,18-dioxo-19-prop-1-en-2-yl-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-19-yl] 2-aminoacetate?
[(19S)-10-ethyl-7-hydroxy-14,18-dioxo-19-prop-1-en-2-yl-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-19-yl] 2-aminoacetate has a molecular weight of 461.47 g/mol, XLogP of 2.02, 4 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [(19S)-10-ethyl-7-hydroxy-14,18-dioxo-19-prop-1-en-2-yl-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-19-yl] 2-aminoacetate is sourced from PubChem (CID 145402064), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).