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

C24H23N3O6 — CID 57146384

IUPACmethyl 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
SMILESCC[C@@]1(O)C(=O)OCc2c1cc1n(c2=O)Cc2cc3c(CCC(=O)OC)c(N)ccc3nc2-1
InChIInChI=1S/C24H23N3O6/c1-3-24(31)16-9-19-21-12(10-27(19)22(29)15(16)11-33-23(24)30)8-14-13(4-7-20(28)32-2)17(25)5-6-18(14)26-21/h5-6,8-9,31H,3-4,7,10-11,25H2,1-2H3/t24-/m0/s1
InChIKeyOYGBRNNLZCCMON-DEOSSOPVSA-N
MW449.46 g/mol
LogP1.77
Rot. Bonds4

About 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

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 (PubChem CID 57146384) has the molecular formula C24H23N3O6 and a molecular weight of 449.46 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Namemethyl 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
PubChem CID57146384
Molecular FormulaC24H23N3O6
Molecular Weight449.46 g/mol
Exact Mass449.16
IUPAC Namemethyl 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
SMILESCC[C@@]1(O)C(=O)OCc2c1cc1n(c2=O)Cc2cc3c(CCC(=O)OC)c(N)ccc3nc2-1
InChIInChI=1S/C24H23N3O6/c1-3-24(31)16-9-19-21-12(10-27(19)22(29)15(16)11-33-23(24)30)8-14-13(4-7-20(28)32-2)17(25)5-6-18(14)26-21/h5-6,8-9,31H,3-4,7,10-11,25H2,1-2H3/t24-/m0/s1
InChIKeyOYGBRNNLZCCMON-DEOSSOPVSA-N
XLogP1.77
TPSA133.74 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.46
LogP ≤ 51.77
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze 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 with MolForge

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Related Compounds

methyl 3-[(19S)-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(11),3,5,7,9,15(20)-heptaen-7-yl]propanoate
CID 57141141
(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
[(19S)-8-(aminomethyl)-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-7-yl] acetate
CID 67767373
methyl 2-amino-3-[(19S)-19-ethyl-19-hydroxy-7-methoxy-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 67598096
19-ethyl-7,19-dihydroxy-8-(methylaminomethyl)-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 75085602
[(19S)-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] octadecanoate
CID 143527544
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
(19S)-8-[2-(dimethylamino)ethyl]-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 67767936
[(19S)-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(11),3,5,7,9,15(20)-heptaen-7-yl] hydrogen carbonate
CID 170426266
(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
19-ethyl-8-[[ethyl(methyl)amino]methyl]-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 72574185
sodium;19-ethyl-19-hydroxy-8-methoxy-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;chloride
CID 174754415

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CC[C@@]1(O)C(=O)OCc2c1cc1n(c2=O)Cc2cc3c(CCC(=O)OC)c(N)ccc3nc2-1.
What is the InChIKey of 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?
The InChIKey is OYGBRNNLZCCMON-DEOSSOPVSA-N. The full InChI is InChI=1S/C24H23N3O6/c1-3-24(31)16-9-19-21-12(10-27(19)22(29)15(16)11-33-23(24)30)8-14-13(4-7-20(28)32-2)17(25)5-6-18(14)26-21/h5-6,8-9,31H,3-4,7,10-11,25H2,1-2H3/t24-/m0/s1.
What are the key properties of 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?
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 has a molecular weight of 449.46 g/mol, XLogP of 1.77, 4 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 57146384), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).