benzyl N-[(2S)-3-(1,3-dioxoisoindol-2-yl)-1,1-diphenylpropan-2-yl]carbamate

C31H26N2O4 — CID 58067100

IUPACbenzyl N-[(2S)-3-(1,3-dioxoisoindol-2-yl)-1,1-diphenylpropan-2-yl]carbamate
SMILESO=C(N[C@H](CN1C(=O)c2ccccc2C1=O)C(c1ccccc1)c1ccccc1)OCc1ccccc1
InChIInChI=1S/C31H26N2O4/c34-29-25-18-10-11-19-26(25)30(35)33(29)20-27(32-31(36)37-21-22-12-4-1-5-13-22)28(23-14-6-2-7-15-23)24-16-8-3-9-17-24/h1-19,27-28H,20-21H2,(H,32,36)/t27-/m1/s1
InChIKeyACPQMSIVLFNTIL-HHHXNRCGSA-N
MW490.56 g/mol
LogP5.41
Rot. Bonds8

About benzyl N-[(2S)-3-(1,3-dioxoisoindol-2-yl)-1,1-diphenylpropan-2-yl]carbamate

benzyl N-[(2S)-3-(1,3-dioxoisoindol-2-yl)-1,1-diphenylpropan-2-yl]carbamate (PubChem CID 58067100) has the molecular formula C31H26N2O4 and a molecular weight of 490.56 g/mol. Its IUPAC name is benzyl N-[(2S)-3-(1,3-dioxoisoindol-2-yl)-1,1-diphenylpropan-2-yl]carbamate.

Molecular Properties

Compound Namebenzyl N-[(2S)-3-(1,3-dioxoisoindol-2-yl)-1,1-diphenylpropan-2-yl]carbamate
PubChem CID58067100
Molecular FormulaC31H26N2O4
Molecular Weight490.56 g/mol
Exact Mass490.19
IUPAC Namebenzyl N-[(2S)-3-(1,3-dioxoisoindol-2-yl)-1,1-diphenylpropan-2-yl]carbamate
SMILESO=C(N[C@H](CN1C(=O)c2ccccc2C1=O)C(c1ccccc1)c1ccccc1)OCc1ccccc1
InChIInChI=1S/C31H26N2O4/c34-29-25-18-10-11-19-26(25)30(35)33(29)20-27(32-31(36)37-21-22-12-4-1-5-13-22)28(23-14-6-2-7-15-23)24-16-8-3-9-17-24/h1-19,27-28H,20-21H2,(H,32,36)/t27-/m1/s1
InChIKeyACPQMSIVLFNTIL-HHHXNRCGSA-N
XLogP5.41
TPSA75.71 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500490.56
LogP ≤ 55.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Related Compounds

benzyl N-[2-(1,3-dioxoisoindol-2-yl)-1-(phenylmethoxycarbonylamino)ethyl]carbamate
CID 134832239
benzyl N-[4-cyano-1-(1,3-dioxoisoindol-2-yl)butan-2-yl]carbamate
CID 118398283
benzyl N-[(2R)-1-(1,3-dioxoisoindol-2-yl)propan-2-yl]carbamate;benzyl N-[(2R)-1-hydroxypropan-2-yl]carbamate;isoindole-1,3-dione
CID 163554635
benzyl N-[(2R)-1-(1,3-dioxoisoindol-2-yl)-4-[(2-methylpropan-2-yl)oxycarbonylamino]butan-2-yl]carbamate
CID 71158518
benzyl N-[1-[(1,3-dioxoisoindol-2-yl)amino]-1-oxopropan-2-yl]carbamate
CID 11199431
benzyl 3-[(1,3-dioxoisoindol-2-yl)methyl]-5,5,5-trifluoropentanoate
CID 153066190
(2S)-2-phenyl-2-(phenylmethoxycarbonylamino)acetic acid
CID 819214
benzyl N-[(1S)-2-amino-1-phenylethyl]carbamate
CID 44607655
2-(2-amino-2-phenylmethoxyethyl)isoindole-1,3-dione
CID 57109215
benzyl N-[(1R)-2-amino-1-phenylethyl]carbamate
CID 11011061
[7-(1,3-dioxoisoindol-2-yl)-1-(phenylmethoxycarbonylamino)heptyl]-methoxyphosphinic acid
CID 88878050
(2S)-2-iodo-2-(phenylmethoxycarbonylamino)acetic acid
CID 126547050

Frequently Asked Questions

What is the IUPAC name of benzyl N-[(2S)-3-(1,3-dioxoisoindol-2-yl)-1,1-diphenylpropan-2-yl]carbamate?
The IUPAC name of benzyl N-[(2S)-3-(1,3-dioxoisoindol-2-yl)-1,1-diphenylpropan-2-yl]carbamate (CID 58067100) is benzyl N-[(2S)-3-(1,3-dioxoisoindol-2-yl)-1,1-diphenylpropan-2-yl]carbamate.
What is the SMILES notation for benzyl N-[(2S)-3-(1,3-dioxoisoindol-2-yl)-1,1-diphenylpropan-2-yl]carbamate?
The canonical SMILES for benzyl N-[(2S)-3-(1,3-dioxoisoindol-2-yl)-1,1-diphenylpropan-2-yl]carbamate is O=C(N[C@H](CN1C(=O)c2ccccc2C1=O)C(c1ccccc1)c1ccccc1)OCc1ccccc1.
What is the InChIKey of benzyl N-[(2S)-3-(1,3-dioxoisoindol-2-yl)-1,1-diphenylpropan-2-yl]carbamate?
The InChIKey is ACPQMSIVLFNTIL-HHHXNRCGSA-N. The full InChI is InChI=1S/C31H26N2O4/c34-29-25-18-10-11-19-26(25)30(35)33(29)20-27(32-31(36)37-21-22-12-4-1-5-13-22)28(23-14-6-2-7-15-23)24-16-8-3-9-17-24/h1-19,27-28H,20-21H2,(H,32,36)/t27-/m1/s1.
What are the key properties of benzyl N-[(2S)-3-(1,3-dioxoisoindol-2-yl)-1,1-diphenylpropan-2-yl]carbamate?
benzyl N-[(2S)-3-(1,3-dioxoisoindol-2-yl)-1,1-diphenylpropan-2-yl]carbamate has a molecular weight of 490.56 g/mol, XLogP of 5.41, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl N-[(2S)-3-(1,3-dioxoisoindol-2-yl)-1,1-diphenylpropan-2-yl]carbamate is sourced from PubChem (CID 58067100), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).