methyl 2-acetamido-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-6-yl]prop-2-enoate

C26H23N3O7 — CID 57086629

IUPACmethyl 2-acetamido-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-6-yl]prop-2-enoate
SMILESCC[C@@]1(O)C(=O)OCc2c1cc1n(c2=O)Cc2cc3ccc(C=C(NC(C)=O)C(=O)OC)cc3nc2-1
InChIInChI=1S/C26H23N3O7/c1-4-26(34)18-10-21-22-16(11-29(21)23(31)17(18)12-36-25(26)33)9-15-6-5-14(7-19(15)28-22)8-20(24(32)35-3)27-13(2)30/h5-10,34H,4,11-12H2,1-3H3,(H,27,30)/t26-/m0/s1
InChIKeyFYHQFNVUVCSKOA-SANMLTNESA-N
MW489.48 g/mol
LogP1.73
Rot. Bonds4

About methyl 2-acetamido-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-6-yl]prop-2-enoate

methyl 2-acetamido-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-6-yl]prop-2-enoate (PubChem CID 57086629) has the molecular formula C26H23N3O7 and a molecular weight of 489.48 g/mol. Its IUPAC name is methyl 2-acetamido-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-6-yl]prop-2-enoate.

Molecular Properties

Compound Namemethyl 2-acetamido-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-6-yl]prop-2-enoate
PubChem CID57086629
Molecular FormulaC26H23N3O7
Molecular Weight489.48 g/mol
Exact Mass489.15
IUPAC Namemethyl 2-acetamido-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-6-yl]prop-2-enoate
SMILESCC[C@@]1(O)C(=O)OCc2c1cc1n(c2=O)Cc2cc3ccc(C=C(NC(C)=O)C(=O)OC)cc3nc2-1
InChIInChI=1S/C26H23N3O7/c1-4-26(34)18-10-21-22-16(11-29(21)23(31)17(18)12-36-25(26)33)9-15-6-5-14(7-19(15)28-22)8-20(24(32)35-3)27-13(2)30/h5-10,34H,4,11-12H2,1-3H3,(H,27,30)/t26-/m0/s1
InChIKeyFYHQFNVUVCSKOA-SANMLTNESA-N
XLogP1.73
TPSA136.82 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500489.48
LogP ≤ 51.73
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze methyl 2-acetamido-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-6-yl]prop-2-enoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(19S)-6-ethenyl-19-ethyl-19-hydroxy-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)-heptaene-14,18-dione
CID 57082105
(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
ethane;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;sulfanol
CID 143616490
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-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
[(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
7,19-diethyl-19-hydroxy-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)-heptaene-14,18-dione;hydrochloride
CID 174832043
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;2H-tetrazole
CID 174529130
18-ethyl-18-hydroxy-16-oxa-7-thia-3,12-diazapentacyclo[10.8.0.02,10.04,8.014,19]icosa-1(20),2,4(8),5,9,14(19)-hexaene-13,17-dione
CID 15077099
N'-[(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]-N,N-dimethylmethanimidamide;hydrochloride
CID 45259269
(19S)-8-tert-butyl-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 121459583
(19S)-19-ethyl-19-hydroxy-7-(2-oxo-2-pyrrolidin-1-ylethoxy)-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)-heptaene-14,18-dione
CID 162645726

Frequently Asked Questions

What is the IUPAC name of methyl 2-acetamido-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-6-yl]prop-2-enoate?
The IUPAC name of methyl 2-acetamido-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-6-yl]prop-2-enoate (CID 57086629) is methyl 2-acetamido-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-6-yl]prop-2-enoate.
What is the SMILES notation for methyl 2-acetamido-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-6-yl]prop-2-enoate?
The canonical SMILES for methyl 2-acetamido-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-6-yl]prop-2-enoate is CC[C@@]1(O)C(=O)OCc2c1cc1n(c2=O)Cc2cc3ccc(C=C(NC(C)=O)C(=O)OC)cc3nc2-1.
What is the InChIKey of methyl 2-acetamido-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-6-yl]prop-2-enoate?
The InChIKey is FYHQFNVUVCSKOA-SANMLTNESA-N. The full InChI is InChI=1S/C26H23N3O7/c1-4-26(34)18-10-21-22-16(11-29(21)23(31)17(18)12-36-25(26)33)9-15-6-5-14(7-19(15)28-22)8-20(24(32)35-3)27-13(2)30/h5-10,34H,4,11-12H2,1-3H3,(H,27,30)/t26-/m0/s1.
What are the key properties of methyl 2-acetamido-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-6-yl]prop-2-enoate?
methyl 2-acetamido-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-6-yl]prop-2-enoate has a molecular weight of 489.48 g/mol, XLogP of 1.73, 4 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-acetamido-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-6-yl]prop-2-enoate is sourced from PubChem (CID 57086629), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).