benzyl 2-[5-[2-(2-methylphenyl)-2-oxoethyl]-4-oxo-3-[(3-phenylmethoxycarbonylphenyl)carbamoylamino]-2,3-dihydro-1,5-benzodiazepine-1-carbonyl]piperidine-1-carboxylate

C47H45N5O8 — CID 21201880

IUPACbenzyl 2-[5-[2-(2-methylphenyl)-2-oxoethyl]-4-oxo-3-[(3-phenylmethoxycarbonylphenyl)carbamoylamino]-2,3-dihydro-1,5-benzodiazepine-1-carbonyl]piperidine-1-carboxylate
SMILESCc1ccccc1C(=O)CN1C(=O)C(NC(=O)Nc2cccc(C(=O)OCc3ccccc3)c2)CN(C(=O)C2CCCCN2C(=O)OCc2ccccc2)c2ccccc21
InChIInChI=1S/C47H45N5O8/c1-32-15-8-9-22-37(32)42(53)29-52-40-24-11-10-23-39(40)51(44(55)41-25-12-13-26-50(41)47(58)60-31-34-18-6-3-7-19-34)28-38(43(52)54)49-46(57)48-36-21-14-20-35(27-36)45(56)59-30-33-16-4-2-5-17-33/h2-11,14-24,27,38,41H,12-13,25-26,28-31H2,1H3,(H2,48,49,57)
InChIKeyBXVYWHUVEOTINY-UHFFFAOYSA-N
MW807.90 g/mol
LogP7.30
Rot. Bonds11

About benzyl 2-[5-[2-(2-methylphenyl)-2-oxoethyl]-4-oxo-3-[(3-phenylmethoxycarbonylphenyl)carbamoylamino]-2,3-dihydro-1,5-benzodiazepine-1-carbonyl]piperidine-1-carboxylate

benzyl 2-[5-[2-(2-methylphenyl)-2-oxoethyl]-4-oxo-3-[(3-phenylmethoxycarbonylphenyl)carbamoylamino]-2,3-dihydro-1,5-benzodiazepine-1-carbonyl]piperidine-1-carboxylate (PubChem CID 21201880) has the molecular formula C47H45N5O8 and a molecular weight of 807.90 g/mol. Its IUPAC name is benzyl 2-[5-[2-(2-methylphenyl)-2-oxoethyl]-4-oxo-3-[(3-phenylmethoxycarbonylphenyl)carbamoylamino]-2,3-dihydro-1,5-benzodiazepine-1-carbonyl]piperidine-1-carboxylate.

Molecular Properties

Compound Namebenzyl 2-[5-[2-(2-methylphenyl)-2-oxoethyl]-4-oxo-3-[(3-phenylmethoxycarbonylphenyl)carbamoylamino]-2,3-dihydro-1,5-benzodiazepine-1-carbonyl]piperidine-1-carboxylate
PubChem CID21201880
Molecular FormulaC47H45N5O8
Molecular Weight807.90 g/mol
Exact Mass807.33
IUPAC Namebenzyl 2-[5-[2-(2-methylphenyl)-2-oxoethyl]-4-oxo-3-[(3-phenylmethoxycarbonylphenyl)carbamoylamino]-2,3-dihydro-1,5-benzodiazepine-1-carbonyl]piperidine-1-carboxylate
SMILESCc1ccccc1C(=O)CN1C(=O)C(NC(=O)Nc2cccc(C(=O)OCc3ccccc3)c2)CN(C(=O)C2CCCCN2C(=O)OCc2ccccc2)c2ccccc21
InChIInChI=1S/C47H45N5O8/c1-32-15-8-9-22-37(32)42(53)29-52-40-24-11-10-23-39(40)51(44(55)41-25-12-13-26-50(41)47(58)60-31-34-18-6-3-7-19-34)28-38(43(52)54)49-46(57)48-36-21-14-20-35(27-36)45(56)59-30-33-16-4-2-5-17-33/h2-11,14-24,27,38,41H,12-13,25-26,28-31H2,1H3,(H2,48,49,57)
InChIKeyBXVYWHUVEOTINY-UHFFFAOYSA-N
XLogP7.30
TPSA154.66 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms60
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500807.90
LogP ≤ 57.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Related Compounds

ethyl 3-[[1-(2,2-dimethylpropanoyl)-7-methyl-5-[2-(2-methylphenyl)-2-oxoethyl]-4-oxo-2,3-dihydro-1,5-benzodiazepin-3-yl]carbamoylamino]benzoate
CID 21201797
ethyl 3-[[1-(2-ethylbutanoyl)-7-methyl-5-[2-(2-methylphenyl)-2-oxoethyl]-4-oxo-2,3-dihydro-1,5-benzodiazepin-3-yl]carbamoylamino]benzoate
CID 21201854
3-[[1-(3-chloro-2,2-dimethylpropanoyl)-7-methyl-5-[2-(2-methylphenyl)-2-oxoethyl]-4-oxo-2,3-dihydro-1,5-benzodiazepin-3-yl]carbamoylamino]benzoic acid
CID 21201743
3-[[5-[2-(2-methylphenyl)-2-oxoethyl]-4-oxo-1-phenyl-2,3-dihydro-1,5-benzodiazepin-3-yl]carbamoylamino]-N-methylsulfonylbenzamide
CID 21201811
1-[1-(2,2-dimethylpropanoyl)-4-oxo-5-(2-oxo-2-pyrrolidin-1-ylethyl)-2,3-dihydro-1,5-benzodiazepin-3-yl]-3-(3-methylphenyl)urea
CID 21201904
3-[[1-cyclohexyl-5-(3,3-dimethyl-2-oxobutyl)-4-oxo-2,3-dihydro-1,5-benzodiazepin-3-yl]carbamoylamino]benzoic acid;hydrate
CID 67016734
3-[[1-[2-(2-methylphenyl)-2-oxoethyl]-2-oxo-5-phenyl-3H-1,4-benzodiazepin-3-yl]carbamoylamino]benzoic acid
CID 10602649
3-[[5-(3,3-dimethyl-2-oxobutyl)-4-oxo-1-phenyl-2,3-dihydro-1,5-benzodiazepin-3-yl]carbamoylamino]benzoic acid
CID 22709429
tert-butyl 3-[[1-(3,3-dimethylbutanoyl)-5-[2-(2,5-dimethylthiophen-3-yl)-2-oxoethyl]-7-methyl-4-oxo-2,3-dihydro-1,5-benzodiazepin-3-yl]carbamoylamino]benzoate
CID 21201742
benzyl (2S)-2-[[3-(4-acetylphenyl)phenyl]carbamoyl]pyrrolidine-1-carboxylate
CID 23581909
benzyl (2R)-2-(pyrrolidine-1-carbonyl)pyrrolidine-1-carboxylate
CID 667614
tert-butyl N-[5-[2-(2-methylphenyl)-2-oxoethyl]-1-(2-methylpropanoyl)-4-oxo-2,3-dihydro-1,5-benzodiazepin-3-yl]carbamate
CID 21201717

Frequently Asked Questions

What is the IUPAC name of benzyl 2-[5-[2-(2-methylphenyl)-2-oxoethyl]-4-oxo-3-[(3-phenylmethoxycarbonylphenyl)carbamoylamino]-2,3-dihydro-1,5-benzodiazepine-1-carbonyl]piperidine-1-carboxylate?
The IUPAC name of benzyl 2-[5-[2-(2-methylphenyl)-2-oxoethyl]-4-oxo-3-[(3-phenylmethoxycarbonylphenyl)carbamoylamino]-2,3-dihydro-1,5-benzodiazepine-1-carbonyl]piperidine-1-carboxylate (CID 21201880) is benzyl 2-[5-[2-(2-methylphenyl)-2-oxoethyl]-4-oxo-3-[(3-phenylmethoxycarbonylphenyl)carbamoylamino]-2,3-dihydro-1,5-benzodiazepine-1-carbonyl]piperidine-1-carboxylate.
What is the SMILES notation for benzyl 2-[5-[2-(2-methylphenyl)-2-oxoethyl]-4-oxo-3-[(3-phenylmethoxycarbonylphenyl)carbamoylamino]-2,3-dihydro-1,5-benzodiazepine-1-carbonyl]piperidine-1-carboxylate?
The canonical SMILES for benzyl 2-[5-[2-(2-methylphenyl)-2-oxoethyl]-4-oxo-3-[(3-phenylmethoxycarbonylphenyl)carbamoylamino]-2,3-dihydro-1,5-benzodiazepine-1-carbonyl]piperidine-1-carboxylate is Cc1ccccc1C(=O)CN1C(=O)C(NC(=O)Nc2cccc(C(=O)OCc3ccccc3)c2)CN(C(=O)C2CCCCN2C(=O)OCc2ccccc2)c2ccccc21.
What is the InChIKey of benzyl 2-[5-[2-(2-methylphenyl)-2-oxoethyl]-4-oxo-3-[(3-phenylmethoxycarbonylphenyl)carbamoylamino]-2,3-dihydro-1,5-benzodiazepine-1-carbonyl]piperidine-1-carboxylate?
The InChIKey is BXVYWHUVEOTINY-UHFFFAOYSA-N. The full InChI is InChI=1S/C47H45N5O8/c1-32-15-8-9-22-37(32)42(53)29-52-40-24-11-10-23-39(40)51(44(55)41-25-12-13-26-50(41)47(58)60-31-34-18-6-3-7-19-34)28-38(43(52)54)49-46(57)48-36-21-14-20-35(27-36)45(56)59-30-33-16-4-2-5-17-33/h2-11,14-24,27,38,41H,12-13,25-26,28-31H2,1H3,(H2,48,49,57).
What are the key properties of benzyl 2-[5-[2-(2-methylphenyl)-2-oxoethyl]-4-oxo-3-[(3-phenylmethoxycarbonylphenyl)carbamoylamino]-2,3-dihydro-1,5-benzodiazepine-1-carbonyl]piperidine-1-carboxylate?
benzyl 2-[5-[2-(2-methylphenyl)-2-oxoethyl]-4-oxo-3-[(3-phenylmethoxycarbonylphenyl)carbamoylamino]-2,3-dihydro-1,5-benzodiazepine-1-carbonyl]piperidine-1-carboxylate has a molecular weight of 807.90 g/mol, XLogP of 7.30, 11 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 2-[5-[2-(2-methylphenyl)-2-oxoethyl]-4-oxo-3-[(3-phenylmethoxycarbonylphenyl)carbamoylamino]-2,3-dihydro-1,5-benzodiazepine-1-carbonyl]piperidine-1-carboxylate is sourced from PubChem (CID 21201880), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).