methyl (1R,12S,13R,15S,16R,20R)-12-ethyl-16-(2-oxopropyl)-14-oxa-8,17-diazahexacyclo[10.7.1.01,9.02,7.013,15.017,20]icosa-2,4,6,9-tetraene-10-carboxylate

C24H28N2O4 — CID 57333163

IUPACmethyl (1R,12S,13R,15S,16R,20R)-12-ethyl-16-(2-oxopropyl)-14-oxa-8,17-diazahexacyclo[10.7.1.01,9.02,7.013,15.017,20]icosa-2,4,6,9-tetraene-10-carboxylate
SMILESCC[C@@]12CC(C(=O)OC)=C3Nc4ccccc4[C@@]34CCN([C@H](CC(C)=O)[C@@H]3O[C@@H]31)[C@@H]24
InChIInChI=1S/C24H28N2O4/c1-4-23-12-14(21(28)29-3)19-24(15-7-5-6-8-16(15)25-19)9-10-26(22(23)24)17(11-13(2)27)18-20(23)30-18/h5-8,17-18,20,22,25H,4,9-12H2,1-3H3/t17-,18+,20+,22+,23-,24+/m1/s1
InChIKeyXWFITHBMHMJLJH-VAUGZCKVSA-N
MW408.50 g/mol
LogP2.78
Rot. Bonds4

About methyl (1R,12S,13R,15S,16R,20R)-12-ethyl-16-(2-oxopropyl)-14-oxa-8,17-diazahexacyclo[10.7.1.01,9.02,7.013,15.017,20]icosa-2,4,6,9-tetraene-10-carboxylate

methyl (1R,12S,13R,15S,16R,20R)-12-ethyl-16-(2-oxopropyl)-14-oxa-8,17-diazahexacyclo[10.7.1.01,9.02,7.013,15.017,20]icosa-2,4,6,9-tetraene-10-carboxylate (PubChem CID 57333163) has the molecular formula C24H28N2O4 and a molecular weight of 408.50 g/mol. Its IUPAC name is methyl (1R,12S,13R,15S,16R,20R)-12-ethyl-16-(2-oxopropyl)-14-oxa-8,17-diazahexacyclo[10.7.1.01,9.02,7.013,15.017,20]icosa-2,4,6,9-tetraene-10-carboxylate.

Molecular Properties

Compound Namemethyl (1R,12S,13R,15S,16R,20R)-12-ethyl-16-(2-oxopropyl)-14-oxa-8,17-diazahexacyclo[10.7.1.01,9.02,7.013,15.017,20]icosa-2,4,6,9-tetraene-10-carboxylate
PubChem CID57333163
Molecular FormulaC24H28N2O4
Molecular Weight408.50 g/mol
Exact Mass408.20
IUPAC Namemethyl (1R,12S,13R,15S,16R,20R)-12-ethyl-16-(2-oxopropyl)-14-oxa-8,17-diazahexacyclo[10.7.1.01,9.02,7.013,15.017,20]icosa-2,4,6,9-tetraene-10-carboxylate
SMILESCC[C@@]12CC(C(=O)OC)=C3Nc4ccccc4[C@@]34CCN([C@H](CC(C)=O)[C@@H]3O[C@@H]31)[C@@H]24
InChIInChI=1S/C24H28N2O4/c1-4-23-12-14(21(28)29-3)19-24(15-7-5-6-8-16(15)25-19)9-10-26(22(23)24)17(11-13(2)27)18-20(23)30-18/h5-8,17-18,20,22,25H,4,9-12H2,1-3H3/t17-,18+,20+,22+,23-,24+/m1/s1
InChIKeyXWFITHBMHMJLJH-VAUGZCKVSA-N
XLogP2.78
TPSA71.17 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.50
LogP ≤ 52.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

Analyze methyl (1R,12S,13R,15S,16R,20R)-12-ethyl-16-(2-oxopropyl)-14-oxa-8,17-diazahexacyclo[10.7.1.01,9.02,7.013,15.017,20]icosa-2,4,6,9-tetraene-10-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl (1R,12S,13R,15S,16R,20R)-12-ethyl-16-(2-oxopropyl)-14-oxa-8,17-diazahexacyclo[10.7.1.01,9.02,7.013,15.017,20]icosa-2,4,6,9-tetraene-10-carboxylate?
The IUPAC name of methyl (1R,12S,13R,15S,16R,20R)-12-ethyl-16-(2-oxopropyl)-14-oxa-8,17-diazahexacyclo[10.7.1.01,9.02,7.013,15.017,20]icosa-2,4,6,9-tetraene-10-carboxylate (CID 57333163) is methyl (1R,12S,13R,15S,16R,20R)-12-ethyl-16-(2-oxopropyl)-14-oxa-8,17-diazahexacyclo[10.7.1.01,9.02,7.013,15.017,20]icosa-2,4,6,9-tetraene-10-carboxylate.
What is the SMILES notation for methyl (1R,12S,13R,15S,16R,20R)-12-ethyl-16-(2-oxopropyl)-14-oxa-8,17-diazahexacyclo[10.7.1.01,9.02,7.013,15.017,20]icosa-2,4,6,9-tetraene-10-carboxylate?
The canonical SMILES for methyl (1R,12S,13R,15S,16R,20R)-12-ethyl-16-(2-oxopropyl)-14-oxa-8,17-diazahexacyclo[10.7.1.01,9.02,7.013,15.017,20]icosa-2,4,6,9-tetraene-10-carboxylate is CC[C@@]12CC(C(=O)OC)=C3Nc4ccccc4[C@@]34CCN([C@H](CC(C)=O)[C@@H]3O[C@@H]31)[C@@H]24.
What is the InChIKey of methyl (1R,12S,13R,15S,16R,20R)-12-ethyl-16-(2-oxopropyl)-14-oxa-8,17-diazahexacyclo[10.7.1.01,9.02,7.013,15.017,20]icosa-2,4,6,9-tetraene-10-carboxylate?
The InChIKey is XWFITHBMHMJLJH-VAUGZCKVSA-N. The full InChI is InChI=1S/C24H28N2O4/c1-4-23-12-14(21(28)29-3)19-24(15-7-5-6-8-16(15)25-19)9-10-26(22(23)24)17(11-13(2)27)18-20(23)30-18/h5-8,17-18,20,22,25H,4,9-12H2,1-3H3/t17-,18+,20+,22+,23-,24+/m1/s1.
What are the key properties of methyl (1R,12S,13R,15S,16R,20R)-12-ethyl-16-(2-oxopropyl)-14-oxa-8,17-diazahexacyclo[10.7.1.01,9.02,7.013,15.017,20]icosa-2,4,6,9-tetraene-10-carboxylate?
methyl (1R,12S,13R,15S,16R,20R)-12-ethyl-16-(2-oxopropyl)-14-oxa-8,17-diazahexacyclo[10.7.1.01,9.02,7.013,15.017,20]icosa-2,4,6,9-tetraene-10-carboxylate has a molecular weight of 408.50 g/mol, XLogP of 2.78, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (1R,12S,13R,15S,16R,20R)-12-ethyl-16-(2-oxopropyl)-14-oxa-8,17-diazahexacyclo[10.7.1.01,9.02,7.013,15.017,20]icosa-2,4,6,9-tetraene-10-carboxylate is sourced from PubChem (CID 57333163), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).