benzyl N-[2-(1,3-dioxoisoindol-2-yl)-1-(phenylmethoxycarbonylamino)ethyl]carbamate

C26H23N3O6 — CID 134832239

IUPACbenzyl N-[2-(1,3-dioxoisoindol-2-yl)-1-(phenylmethoxycarbonylamino)ethyl]carbamate
SMILESO=C(NC(CN1C(=O)c2ccccc2C1=O)NC(=O)OCc1ccccc1)OCc1ccccc1
InChIInChI=1S/C26H23N3O6/c30-23-20-13-7-8-14-21(20)24(31)29(23)15-22(27-25(32)34-16-18-9-3-1-4-10-18)28-26(33)35-17-19-11-5-2-6-12-19/h1-14,22H,15-17H2,(H,27,32)(H,28,33)
InChIKeyTXJBQZNQSAAKDQ-UHFFFAOYSA-N
MW473.49 g/mol
LogP3.46
Rot. Bonds8

About benzyl N-[2-(1,3-dioxoisoindol-2-yl)-1-(phenylmethoxycarbonylamino)ethyl]carbamate

benzyl N-[2-(1,3-dioxoisoindol-2-yl)-1-(phenylmethoxycarbonylamino)ethyl]carbamate (PubChem CID 134832239) has the molecular formula C26H23N3O6 and a molecular weight of 473.49 g/mol. Its IUPAC name is benzyl N-[2-(1,3-dioxoisoindol-2-yl)-1-(phenylmethoxycarbonylamino)ethyl]carbamate.

Molecular Properties

Compound Namebenzyl N-[2-(1,3-dioxoisoindol-2-yl)-1-(phenylmethoxycarbonylamino)ethyl]carbamate
PubChem CID134832239
Molecular FormulaC26H23N3O6
Molecular Weight473.49 g/mol
Exact Mass473.16
IUPAC Namebenzyl N-[2-(1,3-dioxoisoindol-2-yl)-1-(phenylmethoxycarbonylamino)ethyl]carbamate
SMILESO=C(NC(CN1C(=O)c2ccccc2C1=O)NC(=O)OCc1ccccc1)OCc1ccccc1
InChIInChI=1S/C26H23N3O6/c30-23-20-13-7-8-14-21(20)24(31)29(23)15-22(27-25(32)34-16-18-9-3-1-4-10-18)28-26(33)35-17-19-11-5-2-6-12-19/h1-14,22H,15-17H2,(H,27,32)(H,28,33)
InChIKeyTXJBQZNQSAAKDQ-UHFFFAOYSA-N
XLogP3.46
TPSA114.04 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500473.49
LogP ≤ 53.46
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Related Compounds

benzyl N-[(2S)-3-(1,3-dioxoisoindol-2-yl)-1,1-diphenylpropan-2-yl]carbamate
CID 58067100
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
2-(2-amino-2-phenylmethoxyethyl)isoindole-1,3-dione
CID 57109215
[7-(1,3-dioxoisoindol-2-yl)-1-(phenylmethoxycarbonylamino)heptyl]-methoxyphosphinic acid
CID 88878050
benzyl 3-[(1,3-dioxoisoindol-2-yl)methyl]-5,5,5-trifluoropentanoate
CID 153066190
benzyl N-[1-(1,3-dioxoisoindol-2-yl)-3-methylsulfanylpropyl]carbamate
CID 50876974
dibenzyl 2-(phenylmethoxycarbonylamino)propanedioate
CID 10873729
methyl (2S)-4-(1,3-dioxoisoindol-2-yl)oxy-2-(phenylmethoxycarbonylamino)butanoate
CID 102474081
benzyl N-[(2R)-3-(1-hydroxy-3-oxo-1H-isoindol-2-yl)butan-2-yl]carbamate
CID 139406680

Frequently Asked Questions

What is the IUPAC name of benzyl N-[2-(1,3-dioxoisoindol-2-yl)-1-(phenylmethoxycarbonylamino)ethyl]carbamate?
The IUPAC name of benzyl N-[2-(1,3-dioxoisoindol-2-yl)-1-(phenylmethoxycarbonylamino)ethyl]carbamate (CID 134832239) is benzyl N-[2-(1,3-dioxoisoindol-2-yl)-1-(phenylmethoxycarbonylamino)ethyl]carbamate.
What is the SMILES notation for benzyl N-[2-(1,3-dioxoisoindol-2-yl)-1-(phenylmethoxycarbonylamino)ethyl]carbamate?
The canonical SMILES for benzyl N-[2-(1,3-dioxoisoindol-2-yl)-1-(phenylmethoxycarbonylamino)ethyl]carbamate is O=C(NC(CN1C(=O)c2ccccc2C1=O)NC(=O)OCc1ccccc1)OCc1ccccc1.
What is the InChIKey of benzyl N-[2-(1,3-dioxoisoindol-2-yl)-1-(phenylmethoxycarbonylamino)ethyl]carbamate?
The InChIKey is TXJBQZNQSAAKDQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H23N3O6/c30-23-20-13-7-8-14-21(20)24(31)29(23)15-22(27-25(32)34-16-18-9-3-1-4-10-18)28-26(33)35-17-19-11-5-2-6-12-19/h1-14,22H,15-17H2,(H,27,32)(H,28,33).
What are the key properties of benzyl N-[2-(1,3-dioxoisoindol-2-yl)-1-(phenylmethoxycarbonylamino)ethyl]carbamate?
benzyl N-[2-(1,3-dioxoisoindol-2-yl)-1-(phenylmethoxycarbonylamino)ethyl]carbamate has a molecular weight of 473.49 g/mol, XLogP of 3.46, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl N-[2-(1,3-dioxoisoindol-2-yl)-1-(phenylmethoxycarbonylamino)ethyl]carbamate is sourced from PubChem (CID 134832239), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).