benzyl 2-[(8R,11S,14R)-8-ethyl-11-(2-methylpropyl)-10,13-dioxo-2-oxa-12-azabicyclo[14.2.2]icosa-1(18),16,19-trien-14-yl]acetate

C33H45NO5 — CID 58115108

IUPACbenzyl 2-[(8R,11S,14R)-8-ethyl-11-(2-methylpropyl)-10,13-dioxo-2-oxa-12-azabicyclo[14.2.2]icosa-1(18),16,19-trien-14-yl]acetate
SMILESCC[C@@H]1CCCCCOc2ccc(cc2)C[C@H](CC(=O)OCc2ccccc2)C(=O)N[C@@H](CC(C)C)C(=O)C1
InChIInChI=1S/C33H45NO5/c1-4-25-11-9-6-10-18-38-29-16-14-26(15-17-29)20-28(22-32(36)39-23-27-12-7-5-8-13-27)33(37)34-30(19-24(2)3)31(35)21-25/h5,7-8,12-17,24-25,28,30H,4,6,9-11,18-23H2,1-3H3,(H,34,37)/t25-,28-,30+/m1/s1
InChIKeyHMRUIQDRSFRSNN-CZMKHNCBSA-N
MW535.73 g/mol
LogP6.45
Rot. Bonds7

About benzyl 2-[(8R,11S,14R)-8-ethyl-11-(2-methylpropyl)-10,13-dioxo-2-oxa-12-azabicyclo[14.2.2]icosa-1(18),16,19-trien-14-yl]acetate

benzyl 2-[(8R,11S,14R)-8-ethyl-11-(2-methylpropyl)-10,13-dioxo-2-oxa-12-azabicyclo[14.2.2]icosa-1(18),16,19-trien-14-yl]acetate (PubChem CID 58115108) has the molecular formula C33H45NO5 and a molecular weight of 535.73 g/mol. Its IUPAC name is benzyl 2-[(8R,11S,14R)-8-ethyl-11-(2-methylpropyl)-10,13-dioxo-2-oxa-12-azabicyclo[14.2.2]icosa-1(18),16,19-trien-14-yl]acetate.

Molecular Properties

Compound Namebenzyl 2-[(8R,11S,14R)-8-ethyl-11-(2-methylpropyl)-10,13-dioxo-2-oxa-12-azabicyclo[14.2.2]icosa-1(18),16,19-trien-14-yl]acetate
PubChem CID58115108
Molecular FormulaC33H45NO5
Molecular Weight535.73 g/mol
Exact Mass535.33
IUPAC Namebenzyl 2-[(8R,11S,14R)-8-ethyl-11-(2-methylpropyl)-10,13-dioxo-2-oxa-12-azabicyclo[14.2.2]icosa-1(18),16,19-trien-14-yl]acetate
SMILESCC[C@@H]1CCCCCOc2ccc(cc2)C[C@H](CC(=O)OCc2ccccc2)C(=O)N[C@@H](CC(C)C)C(=O)C1
InChIInChI=1S/C33H45NO5/c1-4-25-11-9-6-10-18-38-29-16-14-26(15-17-29)20-28(22-32(36)39-23-27-12-7-5-8-13-27)33(37)34-30(19-24(2)3)31(35)21-25/h5,7-8,12-17,24-25,28,30H,4,6,9-11,18-23H2,1-3H3,(H,34,37)/t25-,28-,30+/m1/s1
InChIKeyHMRUIQDRSFRSNN-CZMKHNCBSA-N
XLogP6.45
TPSA81.70 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500535.73
LogP ≤ 56.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze benzyl 2-[(8R,11S,14R)-8-ethyl-11-(2-methylpropyl)-10,13-dioxo-2-oxa-12-azabicyclo[14.2.2]icosa-1(18),16,19-trien-14-yl]acetate with MolForge

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Related Compounds

(7R,10S,13S)-7-acetyl-13-[(4-fluorophenyl)sulfonylmethyl]-10-(2-methylpropyl)-2-oxa-11-azabicyclo[13.2.2]nonadeca-1(17),15,18-triene-9,12-dione;(7R,10S,13R)-7-acetyl-13-[2-oxo-2-(1H-pyrrol-2-yl)ethyl]-10-propan-2-yl-2-oxa-11-azabicyclo[13.2.2]nonadeca-1(17),15,18-triene-9,12-dione;benzyl 2-[(7R,10S,13R)-7-acetyl-9,12-dioxo-10-propan-2-yl-2-oxa-11-azabicyclo[13.2.2]nonadeca-1(17),15,18-trien-13-yl]acetate;benzyl 2-[(9R,12S,15R)-9-acetyl-11,14-dioxo-12-propan-2-yl-2-oxa-7-thia-13-azabicyclo[15.2.2]henicosa-1(19),17,20-trien-15-yl]acetate;benzyl 2-[(8R,11S,14R)-8-acetyl-11-(2-methylpropyl)-10,13-dioxo-2-oxa-12-azabicyclo[14.2.2]icosa-1(18),16,19-trien-14-yl]acetate
CID 158789759
benzyl 2-(2-oxooxolan-3-yl)acetate
CID 91271905
methyl (7R,10S,13S)-13-methyl-10-(2-methylpropyl)-9,12-dioxo-2-oxa-11-azabicyclo[13.2.2]nonadeca-1(17),4,15,18-tetraene-7-carboxylate
CID 123493726
benzyl 2-(2-oxocyclobutyl)acetate
CID 58062904
(7R,10S,13R)-7-acetyl-13-[2-oxo-2-(1H-pyrrol-2-yl)ethyl]-10-propan-2-yl-2-oxa-11-azabicyclo[13.2.2]nonadeca-1(17),15,18-triene-9,12-dione
CID 58115062
(7S,8R,11R)-11-benzoyl-N-hydroxy-8-(2-methylpropyl)-9-oxo-2-oxabicyclo[11.2.2]heptadeca-1(15),13,16-triene-7-carboxamide
CID 160913729
benzyl 2-[3-(1-fluoroethyl)-4-oxoazetidin-2-yl]acetate
CID 13471581
benzyl 2-(2,4,6-trioxo-1,3-diazinan-5-yl)acetate
CID 146279077
benzyl 2-(4-oxocyclohexyl)acetate
CID 58069819
(3R,6S)-3-(2-methylpropyl)-6-(phenylmethoxymethyl)piperazine-2,5-dione
CID 131931267
(7S,8R,11S)-11-benzoyl-N-hydroxy-9-oxo-8-(4-phenylmethoxybutyl)-2-oxa-10-azabicyclo[11.2.2]heptadeca-1(15),13,16-triene-7-carboxamide
CID 10460704
benzyl 2-[(3S,6R,9S,12S,15R,18S,21S,25R)-21-(3-amino-3-oxopropyl)-3-[(2S)-butan-2-yl]-6,15,18-tris(2-methylpropyl)-25-(10-methylundecyl)-2,5,8,11,14,17,20,23-octaoxo-12-propan-2-yl-1-oxa-4,7,10,13,16,19,22-heptazacyclopentacos-9-yl]acetate
CID 10701427

Frequently Asked Questions

What is the IUPAC name of benzyl 2-[(8R,11S,14R)-8-ethyl-11-(2-methylpropyl)-10,13-dioxo-2-oxa-12-azabicyclo[14.2.2]icosa-1(18),16,19-trien-14-yl]acetate?
The IUPAC name of benzyl 2-[(8R,11S,14R)-8-ethyl-11-(2-methylpropyl)-10,13-dioxo-2-oxa-12-azabicyclo[14.2.2]icosa-1(18),16,19-trien-14-yl]acetate (CID 58115108) is benzyl 2-[(8R,11S,14R)-8-ethyl-11-(2-methylpropyl)-10,13-dioxo-2-oxa-12-azabicyclo[14.2.2]icosa-1(18),16,19-trien-14-yl]acetate.
What is the SMILES notation for benzyl 2-[(8R,11S,14R)-8-ethyl-11-(2-methylpropyl)-10,13-dioxo-2-oxa-12-azabicyclo[14.2.2]icosa-1(18),16,19-trien-14-yl]acetate?
The canonical SMILES for benzyl 2-[(8R,11S,14R)-8-ethyl-11-(2-methylpropyl)-10,13-dioxo-2-oxa-12-azabicyclo[14.2.2]icosa-1(18),16,19-trien-14-yl]acetate is CC[C@@H]1CCCCCOc2ccc(cc2)C[C@H](CC(=O)OCc2ccccc2)C(=O)N[C@@H](CC(C)C)C(=O)C1.
What is the InChIKey of benzyl 2-[(8R,11S,14R)-8-ethyl-11-(2-methylpropyl)-10,13-dioxo-2-oxa-12-azabicyclo[14.2.2]icosa-1(18),16,19-trien-14-yl]acetate?
The InChIKey is HMRUIQDRSFRSNN-CZMKHNCBSA-N. The full InChI is InChI=1S/C33H45NO5/c1-4-25-11-9-6-10-18-38-29-16-14-26(15-17-29)20-28(22-32(36)39-23-27-12-7-5-8-13-27)33(37)34-30(19-24(2)3)31(35)21-25/h5,7-8,12-17,24-25,28,30H,4,6,9-11,18-23H2,1-3H3,(H,34,37)/t25-,28-,30+/m1/s1.
What are the key properties of benzyl 2-[(8R,11S,14R)-8-ethyl-11-(2-methylpropyl)-10,13-dioxo-2-oxa-12-azabicyclo[14.2.2]icosa-1(18),16,19-trien-14-yl]acetate?
benzyl 2-[(8R,11S,14R)-8-ethyl-11-(2-methylpropyl)-10,13-dioxo-2-oxa-12-azabicyclo[14.2.2]icosa-1(18),16,19-trien-14-yl]acetate has a molecular weight of 535.73 g/mol, XLogP of 6.45, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 2-[(8R,11S,14R)-8-ethyl-11-(2-methylpropyl)-10,13-dioxo-2-oxa-12-azabicyclo[14.2.2]icosa-1(18),16,19-trien-14-yl]acetate is sourced from PubChem (CID 58115108), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).