prop-2-enyl N-[2-(hydroxymethyl)-2-[[(4-methoxyphenyl)-diphenylmethoxy]methyl]-3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]carbamate

C34H42N2O7 — CID 11146361

IUPACprop-2-enyl N-[2-(hydroxymethyl)-2-[[(4-methoxyphenyl)-diphenylmethoxy]methyl]-3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]carbamate
SMILESC=CCOC(=O)NCC(CO)(CNC(=O)OC(C)(C)C)COC(c1ccccc1)(c1ccccc1)c1ccc(OC)cc1
InChIInChI=1S/C34H42N2O7/c1-6-21-41-30(38)35-22-33(24-37,23-36-31(39)43-32(2,3)4)25-42-34(26-13-9-7-10-14-26,27-15-11-8-12-16-27)28-17-19-29(40-5)20-18-28/h6-20,37H,1,21-25H2,2-5H3,(H,35,38)(H,36,39)
InChIKeyYYRLWKWGGRYUTH-UHFFFAOYSA-N
MW590.72 g/mol
LogP5.42
Rot. Bonds14

About prop-2-enyl N-[2-(hydroxymethyl)-2-[[(4-methoxyphenyl)-diphenylmethoxy]methyl]-3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]carbamate

prop-2-enyl N-[2-(hydroxymethyl)-2-[[(4-methoxyphenyl)-diphenylmethoxy]methyl]-3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]carbamate (PubChem CID 11146361) has the molecular formula C34H42N2O7 and a molecular weight of 590.72 g/mol. Its IUPAC name is prop-2-enyl N-[2-(hydroxymethyl)-2-[[(4-methoxyphenyl)-diphenylmethoxy]methyl]-3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]carbamate.

Molecular Properties

Compound Nameprop-2-enyl N-[2-(hydroxymethyl)-2-[[(4-methoxyphenyl)-diphenylmethoxy]methyl]-3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]carbamate
PubChem CID11146361
Molecular FormulaC34H42N2O7
Molecular Weight590.72 g/mol
Exact Mass590.30
IUPAC Nameprop-2-enyl N-[2-(hydroxymethyl)-2-[[(4-methoxyphenyl)-diphenylmethoxy]methyl]-3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]carbamate
SMILESC=CCOC(=O)NCC(CO)(CNC(=O)OC(C)(C)C)COC(c1ccccc1)(c1ccccc1)c1ccc(OC)cc1
InChIInChI=1S/C34H42N2O7/c1-6-21-41-30(38)35-22-33(24-37,23-36-31(39)43-32(2,3)4)25-42-34(26-13-9-7-10-14-26,27-15-11-8-12-16-27)28-17-19-29(40-5)20-18-28/h6-20,37H,1,21-25H2,2-5H3,(H,35,38)(H,36,39)
InChIKeyYYRLWKWGGRYUTH-UHFFFAOYSA-N
XLogP5.42
TPSA115.35 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds14
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500590.72
LogP ≤ 55.42
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'triphenyl_methyl-silyl', 'substructure': 'N/A'}

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Related Compounds

prop-2-enyl N-[2-[(1,3-dioxoisoindol-2-yl)methyl]-2-(hydroxymethyl)-3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]carbamate
CID 11048583
tert-butyl N-[2-(hydroxymethyl)-2-phenylhexyl]carbamate
CID 106508166
[2-acetyl-2-(hydroxymethyl)-3-oxobutyl] 2,2-dimethylpropanoate;[2-acetyl-2-[[(4-methoxyphenyl)-diphenylmethoxy]methyl]-3-oxobutyl] 2,2-dimethylpropanoate;3,3-bis(hydroxymethyl)pentane-2,4-dione;3-(hydroxymethyl)-3-[[(4-methoxyphenyl)-diphenylmethoxy]methyl]pentane-2,4-dione
CID 159087065
benzyl N-[5-[bis(4-methoxyphenyl)-phenylmethoxy]-3-hydroxypentyl]carbamate
CID 68749958
2-(aminomethyl)-2-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-3-(prop-2-enoxycarbonylamino)propanoic acid
CID 11078068
2-(methoxymethyl)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-2-phenylpropanoic acid
CID 106489417
methyl (2S)-2-(hydroxymethyl)-2-methyl-3-trityloxypropanoate
CID 124849930
[(E)-4-[bis(4-methoxyphenyl)-phenylmethoxy]but-2-enyl] benzoate
CID 102509769
12-[bis(4-methoxyphenyl)-phenylmethoxy]dodecanamide
CID 141366713
tert-butyl N-[2-[(4-methoxybenzoyl)amino]ethyl]carbamate
CID 71505026
[2-methoxy-3-[(4-methoxyphenyl)-diphenylmethoxy]propyl] N-octadecylcarbamate
CID 19780189
benzyl 2-[(2-methylpropan-2-yl)oxycarbonylamino]acetate;3-methoxyprop-1-ene
CID 153402053

Frequently Asked Questions

What is the IUPAC name of prop-2-enyl N-[2-(hydroxymethyl)-2-[[(4-methoxyphenyl)-diphenylmethoxy]methyl]-3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]carbamate?
The IUPAC name of prop-2-enyl N-[2-(hydroxymethyl)-2-[[(4-methoxyphenyl)-diphenylmethoxy]methyl]-3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]carbamate (CID 11146361) is prop-2-enyl N-[2-(hydroxymethyl)-2-[[(4-methoxyphenyl)-diphenylmethoxy]methyl]-3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]carbamate.
What is the SMILES notation for prop-2-enyl N-[2-(hydroxymethyl)-2-[[(4-methoxyphenyl)-diphenylmethoxy]methyl]-3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]carbamate?
The canonical SMILES for prop-2-enyl N-[2-(hydroxymethyl)-2-[[(4-methoxyphenyl)-diphenylmethoxy]methyl]-3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]carbamate is C=CCOC(=O)NCC(CO)(CNC(=O)OC(C)(C)C)COC(c1ccccc1)(c1ccccc1)c1ccc(OC)cc1.
What is the InChIKey of prop-2-enyl N-[2-(hydroxymethyl)-2-[[(4-methoxyphenyl)-diphenylmethoxy]methyl]-3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]carbamate?
The InChIKey is YYRLWKWGGRYUTH-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H42N2O7/c1-6-21-41-30(38)35-22-33(24-37,23-36-31(39)43-32(2,3)4)25-42-34(26-13-9-7-10-14-26,27-15-11-8-12-16-27)28-17-19-29(40-5)20-18-28/h6-20,37H,1,21-25H2,2-5H3,(H,35,38)(H,36,39).
What are the key properties of prop-2-enyl N-[2-(hydroxymethyl)-2-[[(4-methoxyphenyl)-diphenylmethoxy]methyl]-3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]carbamate?
prop-2-enyl N-[2-(hydroxymethyl)-2-[[(4-methoxyphenyl)-diphenylmethoxy]methyl]-3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]carbamate has a molecular weight of 590.72 g/mol, XLogP of 5.42, 14 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for prop-2-enyl N-[2-(hydroxymethyl)-2-[[(4-methoxyphenyl)-diphenylmethoxy]methyl]-3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]carbamate is sourced from PubChem (CID 11146361), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).