2-methylpropyl N-[[(10S,11S)-13-[(2S)-1-hydroxypropan-2-yl]-11-methyl-14-oxo-9-oxa-13-azatricyclo[13.4.0.02,7]nonadeca-1(19),2,4,6,15,17-hexaen-10-yl]methyl]-N-methylcarbamate

C28H38N2O5 — CID 54637656

IUPAC2-methylpropyl N-[[(10S,11S)-13-[(2S)-1-hydroxypropan-2-yl]-11-methyl-14-oxo-9-oxa-13-azatricyclo[13.4.0.02,7]nonadeca-1(19),2,4,6,15,17-hexaen-10-yl]methyl]-N-methylcarbamate
SMILESCC(C)COC(=O)N(C)C[C@H]1OCc2ccccc2-c2ccccc2C(=O)N([C@@H](C)CO)C[C@@H]1C
InChIInChI=1S/C28H38N2O5/c1-19(2)17-35-28(33)29(5)15-26-20(3)14-30(21(4)16-31)27(32)25-13-9-8-12-24(25)23-11-7-6-10-22(23)18-34-26/h6-13,19-21,26,31H,14-18H2,1-5H3/t20-,21-,26+/m0/s1
InChIKeyBBROUNWBLSFMDY-ISJBWFOZSA-N
MW482.62 g/mol
LogP4.44
Rot. Bonds6

About 2-methylpropyl N-[[(10S,11S)-13-[(2S)-1-hydroxypropan-2-yl]-11-methyl-14-oxo-9-oxa-13-azatricyclo[13.4.0.02,7]nonadeca-1(19),2,4,6,15,17-hexaen-10-yl]methyl]-N-methylcarbamate

2-methylpropyl N-[[(10S,11S)-13-[(2S)-1-hydroxypropan-2-yl]-11-methyl-14-oxo-9-oxa-13-azatricyclo[13.4.0.02,7]nonadeca-1(19),2,4,6,15,17-hexaen-10-yl]methyl]-N-methylcarbamate (PubChem CID 54637656) has the molecular formula C28H38N2O5 and a molecular weight of 482.62 g/mol. Its IUPAC name is 2-methylpropyl N-[[(10S,11S)-13-[(2S)-1-hydroxypropan-2-yl]-11-methyl-14-oxo-9-oxa-13-azatricyclo[13.4.0.02,7]nonadeca-1(19),2,4,6,15,17-hexaen-10-yl]methyl]-N-methylcarbamate.

Molecular Properties

Compound Name2-methylpropyl N-[[(10S,11S)-13-[(2S)-1-hydroxypropan-2-yl]-11-methyl-14-oxo-9-oxa-13-azatricyclo[13.4.0.02,7]nonadeca-1(19),2,4,6,15,17-hexaen-10-yl]methyl]-N-methylcarbamate
PubChem CID54637656
Molecular FormulaC28H38N2O5
Molecular Weight482.62 g/mol
Exact Mass482.28
IUPAC Name2-methylpropyl N-[[(10S,11S)-13-[(2S)-1-hydroxypropan-2-yl]-11-methyl-14-oxo-9-oxa-13-azatricyclo[13.4.0.02,7]nonadeca-1(19),2,4,6,15,17-hexaen-10-yl]methyl]-N-methylcarbamate
SMILESCC(C)COC(=O)N(C)C[C@H]1OCc2ccccc2-c2ccccc2C(=O)N([C@@H](C)CO)C[C@@H]1C
InChIInChI=1S/C28H38N2O5/c1-19(2)17-35-28(33)29(5)15-26-20(3)14-30(21(4)16-31)27(32)25-13-9-8-12-24(25)23-11-7-6-10-22(23)18-34-26/h6-13,19-21,26,31H,14-18H2,1-5H3/t20-,21-,26+/m0/s1
InChIKeyBBROUNWBLSFMDY-ISJBWFOZSA-N
XLogP4.44
TPSA79.31 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500482.62
LogP ≤ 54.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 2-methylpropyl N-[[(10S,11S)-13-[(2S)-1-hydroxypropan-2-yl]-11-methyl-14-oxo-9-oxa-13-azatricyclo[13.4.0.02,7]nonadeca-1(19),2,4,6,15,17-hexaen-10-yl]methyl]-N-methylcarbamate with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-methylpropyl N-[[(10S,11S)-13-[(2S)-1-hydroxypropan-2-yl]-11-methyl-14-oxo-9-oxa-13-azatricyclo[13.4.0.02,7]nonadeca-1(19),2,4,6,15,17-hexaen-10-yl]methyl]-N-methylcarbamate?
The IUPAC name of 2-methylpropyl N-[[(10S,11S)-13-[(2S)-1-hydroxypropan-2-yl]-11-methyl-14-oxo-9-oxa-13-azatricyclo[13.4.0.02,7]nonadeca-1(19),2,4,6,15,17-hexaen-10-yl]methyl]-N-methylcarbamate (CID 54637656) is 2-methylpropyl N-[[(10S,11S)-13-[(2S)-1-hydroxypropan-2-yl]-11-methyl-14-oxo-9-oxa-13-azatricyclo[13.4.0.02,7]nonadeca-1(19),2,4,6,15,17-hexaen-10-yl]methyl]-N-methylcarbamate.
What is the SMILES notation for 2-methylpropyl N-[[(10S,11S)-13-[(2S)-1-hydroxypropan-2-yl]-11-methyl-14-oxo-9-oxa-13-azatricyclo[13.4.0.02,7]nonadeca-1(19),2,4,6,15,17-hexaen-10-yl]methyl]-N-methylcarbamate?
The canonical SMILES for 2-methylpropyl N-[[(10S,11S)-13-[(2S)-1-hydroxypropan-2-yl]-11-methyl-14-oxo-9-oxa-13-azatricyclo[13.4.0.02,7]nonadeca-1(19),2,4,6,15,17-hexaen-10-yl]methyl]-N-methylcarbamate is CC(C)COC(=O)N(C)C[C@H]1OCc2ccccc2-c2ccccc2C(=O)N([C@@H](C)CO)C[C@@H]1C.
What is the InChIKey of 2-methylpropyl N-[[(10S,11S)-13-[(2S)-1-hydroxypropan-2-yl]-11-methyl-14-oxo-9-oxa-13-azatricyclo[13.4.0.02,7]nonadeca-1(19),2,4,6,15,17-hexaen-10-yl]methyl]-N-methylcarbamate?
The InChIKey is BBROUNWBLSFMDY-ISJBWFOZSA-N. The full InChI is InChI=1S/C28H38N2O5/c1-19(2)17-35-28(33)29(5)15-26-20(3)14-30(21(4)16-31)27(32)25-13-9-8-12-24(25)23-11-7-6-10-22(23)18-34-26/h6-13,19-21,26,31H,14-18H2,1-5H3/t20-,21-,26+/m0/s1.
What are the key properties of 2-methylpropyl N-[[(10S,11S)-13-[(2S)-1-hydroxypropan-2-yl]-11-methyl-14-oxo-9-oxa-13-azatricyclo[13.4.0.02,7]nonadeca-1(19),2,4,6,15,17-hexaen-10-yl]methyl]-N-methylcarbamate?
2-methylpropyl N-[[(10S,11S)-13-[(2S)-1-hydroxypropan-2-yl]-11-methyl-14-oxo-9-oxa-13-azatricyclo[13.4.0.02,7]nonadeca-1(19),2,4,6,15,17-hexaen-10-yl]methyl]-N-methylcarbamate has a molecular weight of 482.62 g/mol, XLogP of 4.44, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methylpropyl N-[[(10S,11S)-13-[(2S)-1-hydroxypropan-2-yl]-11-methyl-14-oxo-9-oxa-13-azatricyclo[13.4.0.02,7]nonadeca-1(19),2,4,6,15,17-hexaen-10-yl]methyl]-N-methylcarbamate is sourced from PubChem (CID 54637656), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).