phenyl N-[[(8R,9S)-6-[(2S)-1-hydroxypropan-2-yl]-8-methyl-5-oxo-10-oxa-1,6,14,15-tetrazabicyclo[10.3.0]pentadeca-12,14-dien-9-yl]methyl]-N-methylcarbamate

C23H33N5O5 — CID 44505195

IUPACphenyl N-[[(8R,9S)-6-[(2S)-1-hydroxypropan-2-yl]-8-methyl-5-oxo-10-oxa-1,6,14,15-tetrazabicyclo[10.3.0]pentadeca-12,14-dien-9-yl]methyl]-N-methylcarbamate
SMILESC[C@@H]1CN([C@@H](C)CO)C(=O)CCCn2nncc2CO[C@@H]1CN(C)C(=O)Oc1ccccc1
InChIInChI=1S/C23H33N5O5/c1-17-13-27(18(2)15-29)22(30)10-7-11-28-19(12-24-25-28)16-32-21(17)14-26(3)23(31)33-20-8-5-4-6-9-20/h4-6,8-9,12,17-18,21,29H,7,10-11,13-16H2,1-3H3/t17-,18+,21-/m1/s1
InChIKeyVVYGNONDBDDRFX-LVCYWYKZSA-N
MW459.55 g/mol
LogP1.93
Rot. Bonds5

About phenyl N-[[(8R,9S)-6-[(2S)-1-hydroxypropan-2-yl]-8-methyl-5-oxo-10-oxa-1,6,14,15-tetrazabicyclo[10.3.0]pentadeca-12,14-dien-9-yl]methyl]-N-methylcarbamate

phenyl N-[[(8R,9S)-6-[(2S)-1-hydroxypropan-2-yl]-8-methyl-5-oxo-10-oxa-1,6,14,15-tetrazabicyclo[10.3.0]pentadeca-12,14-dien-9-yl]methyl]-N-methylcarbamate (PubChem CID 44505195) has the molecular formula C23H33N5O5 and a molecular weight of 459.55 g/mol. Its IUPAC name is phenyl N-[[(8R,9S)-6-[(2S)-1-hydroxypropan-2-yl]-8-methyl-5-oxo-10-oxa-1,6,14,15-tetrazabicyclo[10.3.0]pentadeca-12,14-dien-9-yl]methyl]-N-methylcarbamate.

Molecular Properties

Compound Namephenyl N-[[(8R,9S)-6-[(2S)-1-hydroxypropan-2-yl]-8-methyl-5-oxo-10-oxa-1,6,14,15-tetrazabicyclo[10.3.0]pentadeca-12,14-dien-9-yl]methyl]-N-methylcarbamate
PubChem CID44505195
Molecular FormulaC23H33N5O5
Molecular Weight459.55 g/mol
Exact Mass459.25
IUPAC Namephenyl N-[[(8R,9S)-6-[(2S)-1-hydroxypropan-2-yl]-8-methyl-5-oxo-10-oxa-1,6,14,15-tetrazabicyclo[10.3.0]pentadeca-12,14-dien-9-yl]methyl]-N-methylcarbamate
SMILESC[C@@H]1CN([C@@H](C)CO)C(=O)CCCn2nncc2CO[C@@H]1CN(C)C(=O)Oc1ccccc1
InChIInChI=1S/C23H33N5O5/c1-17-13-27(18(2)15-29)22(30)10-7-11-28-19(12-24-25-28)16-32-21(17)14-26(3)23(31)33-20-8-5-4-6-9-20/h4-6,8-9,12,17-18,21,29H,7,10-11,13-16H2,1-3H3/t17-,18+,21-/m1/s1
InChIKeyVVYGNONDBDDRFX-LVCYWYKZSA-N
XLogP1.93
TPSA110.02 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500459.55
LogP ≤ 51.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze phenyl N-[[(8R,9S)-6-[(2S)-1-hydroxypropan-2-yl]-8-methyl-5-oxo-10-oxa-1,6,14,15-tetrazabicyclo[10.3.0]pentadeca-12,14-dien-9-yl]methyl]-N-methylcarbamate with MolForge

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Frequently Asked Questions

What is the IUPAC name of phenyl N-[[(8R,9S)-6-[(2S)-1-hydroxypropan-2-yl]-8-methyl-5-oxo-10-oxa-1,6,14,15-tetrazabicyclo[10.3.0]pentadeca-12,14-dien-9-yl]methyl]-N-methylcarbamate?
The IUPAC name of phenyl N-[[(8R,9S)-6-[(2S)-1-hydroxypropan-2-yl]-8-methyl-5-oxo-10-oxa-1,6,14,15-tetrazabicyclo[10.3.0]pentadeca-12,14-dien-9-yl]methyl]-N-methylcarbamate (CID 44505195) is phenyl N-[[(8R,9S)-6-[(2S)-1-hydroxypropan-2-yl]-8-methyl-5-oxo-10-oxa-1,6,14,15-tetrazabicyclo[10.3.0]pentadeca-12,14-dien-9-yl]methyl]-N-methylcarbamate.
What is the SMILES notation for phenyl N-[[(8R,9S)-6-[(2S)-1-hydroxypropan-2-yl]-8-methyl-5-oxo-10-oxa-1,6,14,15-tetrazabicyclo[10.3.0]pentadeca-12,14-dien-9-yl]methyl]-N-methylcarbamate?
The canonical SMILES for phenyl N-[[(8R,9S)-6-[(2S)-1-hydroxypropan-2-yl]-8-methyl-5-oxo-10-oxa-1,6,14,15-tetrazabicyclo[10.3.0]pentadeca-12,14-dien-9-yl]methyl]-N-methylcarbamate is C[C@@H]1CN([C@@H](C)CO)C(=O)CCCn2nncc2CO[C@@H]1CN(C)C(=O)Oc1ccccc1.
What is the InChIKey of phenyl N-[[(8R,9S)-6-[(2S)-1-hydroxypropan-2-yl]-8-methyl-5-oxo-10-oxa-1,6,14,15-tetrazabicyclo[10.3.0]pentadeca-12,14-dien-9-yl]methyl]-N-methylcarbamate?
The InChIKey is VVYGNONDBDDRFX-LVCYWYKZSA-N. The full InChI is InChI=1S/C23H33N5O5/c1-17-13-27(18(2)15-29)22(30)10-7-11-28-19(12-24-25-28)16-32-21(17)14-26(3)23(31)33-20-8-5-4-6-9-20/h4-6,8-9,12,17-18,21,29H,7,10-11,13-16H2,1-3H3/t17-,18+,21-/m1/s1.
What are the key properties of phenyl N-[[(8R,9S)-6-[(2S)-1-hydroxypropan-2-yl]-8-methyl-5-oxo-10-oxa-1,6,14,15-tetrazabicyclo[10.3.0]pentadeca-12,14-dien-9-yl]methyl]-N-methylcarbamate?
phenyl N-[[(8R,9S)-6-[(2S)-1-hydroxypropan-2-yl]-8-methyl-5-oxo-10-oxa-1,6,14,15-tetrazabicyclo[10.3.0]pentadeca-12,14-dien-9-yl]methyl]-N-methylcarbamate has a molecular weight of 459.55 g/mol, XLogP of 1.93, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for phenyl N-[[(8R,9S)-6-[(2S)-1-hydroxypropan-2-yl]-8-methyl-5-oxo-10-oxa-1,6,14,15-tetrazabicyclo[10.3.0]pentadeca-12,14-dien-9-yl]methyl]-N-methylcarbamate is sourced from PubChem (CID 44505195), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).