benzyl N-(1,3-dimethyl-2-oxonaphthalen-1-yl)-N-(phenylmethoxycarbonylamino)carbamate

C28H26N2O5 — CID 132566384

IUPACbenzyl N-(1,3-dimethyl-2-oxonaphthalen-1-yl)-N-(phenylmethoxycarbonylamino)carbamate
SMILESCC1=Cc2ccccc2C(C)(N(NC(=O)OCc2ccccc2)C(=O)OCc2ccccc2)C1=O
InChIInChI=1S/C28H26N2O5/c1-20-17-23-15-9-10-16-24(23)28(2,25(20)31)30(27(33)35-19-22-13-7-4-8-14-22)29-26(32)34-18-21-11-5-3-6-12-21/h3-17H,18-19H2,1-2H3,(H,29,32)
InChIKeyHNRSLYJFCAQRGS-UHFFFAOYSA-N
MW470.53 g/mol
LogP5.37
Rot. Bonds5

About benzyl N-(1,3-dimethyl-2-oxonaphthalen-1-yl)-N-(phenylmethoxycarbonylamino)carbamate

benzyl N-(1,3-dimethyl-2-oxonaphthalen-1-yl)-N-(phenylmethoxycarbonylamino)carbamate (PubChem CID 132566384) has the molecular formula C28H26N2O5 and a molecular weight of 470.53 g/mol. Its IUPAC name is benzyl N-(1,3-dimethyl-2-oxonaphthalen-1-yl)-N-(phenylmethoxycarbonylamino)carbamate.

Molecular Properties

Compound Namebenzyl N-(1,3-dimethyl-2-oxonaphthalen-1-yl)-N-(phenylmethoxycarbonylamino)carbamate
PubChem CID132566384
Molecular FormulaC28H26N2O5
Molecular Weight470.53 g/mol
Exact Mass470.18
IUPAC Namebenzyl N-(1,3-dimethyl-2-oxonaphthalen-1-yl)-N-(phenylmethoxycarbonylamino)carbamate
SMILESCC1=Cc2ccccc2C(C)(N(NC(=O)OCc2ccccc2)C(=O)OCc2ccccc2)C1=O
InChIInChI=1S/C28H26N2O5/c1-20-17-23-15-9-10-16-24(23)28(2,25(20)31)30(27(33)35-19-22-13-7-4-8-14-22)29-26(32)34-18-21-11-5-3-6-12-21/h3-17H,18-19H2,1-2H3,(H,29,32)
InChIKeyHNRSLYJFCAQRGS-UHFFFAOYSA-N
XLogP5.37
TPSA84.94 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500470.53
LogP ≤ 55.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

methyl 3-oxo-2-[phenylmethoxycarbonyl(phenylmethoxycarbonylamino)amino]-1H-indene-2-carboxylate
CID 102406356
benzyl N-[(3R)-3-(4-fluorophenyl)-2-oxo-1-benzofuran-3-yl]-N-(phenylmethoxycarbonylamino)carbamate
CID 162398665
benzyl N-[(3S)-3-acetyl-2-oxooxolan-3-yl]-N-(phenylmethoxycarbonylamino)carbamate
CID 102513618
benzyl N-(methoxycarbonylamino)carbamate
CID 71669783
benzyl N-(N-phenylanilino)carbamate
CID 71360694
benzyl N-[methyl(propyl)amino]carbamate
CID 138546931
benzyl N,N-dimethylcarbamate
CID 12963450
methyl 3-(4-methoxyphenyl)-2-[phenylmethoxycarbonyl(phenylmethoxycarbonylamino)amino]propanoate
CID 143560120
benzyl N-(4-amino-4-methylcyclohexyl)carbamate
CID 168763188
dimethyl 2-[(9-phenylfluoren-9-yl)amino]-3-[phenylmethoxycarbonyl(phenylmethoxycarbonylamino)amino]butanedioate
CID 5199772
(3-amino-2,5-dioxopyrrolidin-3-yl) propanoate;[2,5-dioxo-3-[phenylmethoxycarbonyl(phenylmethoxycarbonylamino)amino]pyrrolidin-3-yl] propanoate
CID 159304182
diethyl 2-(2-oxo-2-phenylmethoxyethyl)indene-1,1-dicarboxylate
CID 132933625

Frequently Asked Questions

What is the IUPAC name of benzyl N-(1,3-dimethyl-2-oxonaphthalen-1-yl)-N-(phenylmethoxycarbonylamino)carbamate?
The IUPAC name of benzyl N-(1,3-dimethyl-2-oxonaphthalen-1-yl)-N-(phenylmethoxycarbonylamino)carbamate (CID 132566384) is benzyl N-(1,3-dimethyl-2-oxonaphthalen-1-yl)-N-(phenylmethoxycarbonylamino)carbamate.
What is the SMILES notation for benzyl N-(1,3-dimethyl-2-oxonaphthalen-1-yl)-N-(phenylmethoxycarbonylamino)carbamate?
The canonical SMILES for benzyl N-(1,3-dimethyl-2-oxonaphthalen-1-yl)-N-(phenylmethoxycarbonylamino)carbamate is CC1=Cc2ccccc2C(C)(N(NC(=O)OCc2ccccc2)C(=O)OCc2ccccc2)C1=O.
What is the InChIKey of benzyl N-(1,3-dimethyl-2-oxonaphthalen-1-yl)-N-(phenylmethoxycarbonylamino)carbamate?
The InChIKey is HNRSLYJFCAQRGS-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H26N2O5/c1-20-17-23-15-9-10-16-24(23)28(2,25(20)31)30(27(33)35-19-22-13-7-4-8-14-22)29-26(32)34-18-21-11-5-3-6-12-21/h3-17H,18-19H2,1-2H3,(H,29,32).
What are the key properties of benzyl N-(1,3-dimethyl-2-oxonaphthalen-1-yl)-N-(phenylmethoxycarbonylamino)carbamate?
benzyl N-(1,3-dimethyl-2-oxonaphthalen-1-yl)-N-(phenylmethoxycarbonylamino)carbamate has a molecular weight of 470.53 g/mol, XLogP of 5.37, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl N-(1,3-dimethyl-2-oxonaphthalen-1-yl)-N-(phenylmethoxycarbonylamino)carbamate is sourced from PubChem (CID 132566384), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).