2-[8-[2-(1-methylimidazol-4-yl)ethylcarbamoyl]-3-oxo-4-(2-phenylethyl)-2,5-dihydro-1H-1,4-benzodiazepin-2-yl]acetate

C26H28N5O4- — CID 22451985

IUPAC2-[8-[2-(1-methylimidazol-4-yl)ethylcarbamoyl]-3-oxo-4-(2-phenylethyl)-2,5-dihydro-1H-1,4-benzodiazepin-2-yl]acetate
SMILESCn1cnc(CCNC(=O)c2ccc3c(c2)NC(CC(=O)[O-])C(=O)N(CCc2ccccc2)C3)c1
InChIInChI=1S/C26H29N5O4/c1-30-16-21(28-17-30)9-11-27-25(34)19-7-8-20-15-31(12-10-18-5-3-2-4-6-18)26(35)23(14-24(32)33)29-22(20)13-19/h2-8,13,16-17,23,29H,9-12,14-15H2,1H3,(H,27,34)(H,32,33)/p-1
InChIKeyBBUXIIPSFIZVPC-UHFFFAOYSA-M
MW474.54 g/mol
LogP0.90
Rot. Bonds9

About 2-[8-[2-(1-methylimidazol-4-yl)ethylcarbamoyl]-3-oxo-4-(2-phenylethyl)-2,5-dihydro-1H-1,4-benzodiazepin-2-yl]acetate

2-[8-[2-(1-methylimidazol-4-yl)ethylcarbamoyl]-3-oxo-4-(2-phenylethyl)-2,5-dihydro-1H-1,4-benzodiazepin-2-yl]acetate (PubChem CID 22451985) has the molecular formula C26H28N5O4- and a molecular weight of 474.54 g/mol. Its IUPAC name is 2-[8-[2-(1-methylimidazol-4-yl)ethylcarbamoyl]-3-oxo-4-(2-phenylethyl)-2,5-dihydro-1H-1,4-benzodiazepin-2-yl]acetate.

Molecular Properties

Compound Name2-[8-[2-(1-methylimidazol-4-yl)ethylcarbamoyl]-3-oxo-4-(2-phenylethyl)-2,5-dihydro-1H-1,4-benzodiazepin-2-yl]acetate
PubChem CID22451985
Molecular FormulaC26H28N5O4-
Molecular Weight474.54 g/mol
Exact Mass474.21
IUPAC Name2-[8-[2-(1-methylimidazol-4-yl)ethylcarbamoyl]-3-oxo-4-(2-phenylethyl)-2,5-dihydro-1H-1,4-benzodiazepin-2-yl]acetate
SMILESCn1cnc(CCNC(=O)c2ccc3c(c2)NC(CC(=O)[O-])C(=O)N(CCc2ccccc2)C3)c1
InChIInChI=1S/C26H29N5O4/c1-30-16-21(28-17-30)9-11-27-25(34)19-7-8-20-15-31(12-10-18-5-3-2-4-6-18)26(35)23(14-24(32)33)29-22(20)13-19/h2-8,13,16-17,23,29H,9-12,14-15H2,1H3,(H,27,34)(H,32,33)/p-1
InChIKeyBBUXIIPSFIZVPC-UHFFFAOYSA-M
XLogP0.90
TPSA119.39 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500474.54
LogP ≤ 50.90
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

2-[(2R)-8-[2-(1-methylimidazol-2-yl)ethylcarbamoyl]-3-oxo-4-(2-phenylethyl)-2,5-dihydro-1H-1,4-benzodiazepin-2-yl]acetic acid
CID 57112042
2-[(2S)-3-oxo-4-(2-phenylethyl)-8-(2-piperazin-1-ylethylcarbamoyl)-2,5-dihydro-1H-1,4-benzodiazepin-2-yl]acetic acid
CID 57285106
2-[(2R)-8-[[4-(aminomethyl)phenyl]methylcarbamoyl]-3-oxo-4-(2-phenylethyl)-2,5-dihydro-1H-1,4-benzodiazepin-2-yl]acetic acid
CID 57294253
2-[(2R)-8-[(4-aminophenyl)methylcarbamoyl]-3-oxo-4-(2-phenylethyl)-2,5-dihydro-1H-1,4-benzodiazepin-2-yl]acetic acid
CID 21345306
2-[(2R)-8-[[4-[[[(2S)-2-aminopropanoyl]amino]methyl]phenyl]carbamoyl]-3-oxo-4-(2-phenylethyl)-2,5-dihydro-1H-1,4-benzodiazepin-2-yl]acetic acid
CID 21345314
2-[8-carboxy-4-(3-methylbutyl)-3-oxo-2,5-dihydro-1H-1,4-benzodiazepin-2-yl]acetate
CID 23297695
(2S)-2-methyl-3-oxo-4-(2-phenylethyl)-2,5-dihydro-1H-1,4-benzodiazepine-8-carboxylic acid
CID 70092681
2-[4-methyl-3-oxo-8-[[4-[(E)-N'-phenylmethoxycarbonylcarbamimidoyl]phenyl]methylcarbamoyl]-2,5-dihydro-1H-1,4-benzodiazepin-2-yl]acetate
CID 22451769
2-[8-[(E)-2-[4-(aminomethyl)phenyl]ethenyl]-3-oxo-4-(2-phenylethyl)-2,5-dihydro-1H-1,4-benzodiazepin-2-yl]acetic acid
CID 22451812
4-(carboxymethyl)-3-oxo-2-(2-phenylethyl)-2,5-dihydro-1H-1,4-benzodiazepine-8-carboxylic acid
CID 23297797
sodium 2-[2-(1-methylimidazol-4-yl)ethylcarbamoyl]-2-phenylcyclopropane-1-carboxylate
CID 154780906
2-oxo-N-(oxolan-2-ylmethyl)-3-(2-pyridin-2-ylethyl)-1,4-dihydroquinazoline-7-carboxamide
CID 67173263

Frequently Asked Questions

What is the IUPAC name of 2-[8-[2-(1-methylimidazol-4-yl)ethylcarbamoyl]-3-oxo-4-(2-phenylethyl)-2,5-dihydro-1H-1,4-benzodiazepin-2-yl]acetate?
The IUPAC name of 2-[8-[2-(1-methylimidazol-4-yl)ethylcarbamoyl]-3-oxo-4-(2-phenylethyl)-2,5-dihydro-1H-1,4-benzodiazepin-2-yl]acetate (CID 22451985) is 2-[8-[2-(1-methylimidazol-4-yl)ethylcarbamoyl]-3-oxo-4-(2-phenylethyl)-2,5-dihydro-1H-1,4-benzodiazepin-2-yl]acetate.
What is the SMILES notation for 2-[8-[2-(1-methylimidazol-4-yl)ethylcarbamoyl]-3-oxo-4-(2-phenylethyl)-2,5-dihydro-1H-1,4-benzodiazepin-2-yl]acetate?
The canonical SMILES for 2-[8-[2-(1-methylimidazol-4-yl)ethylcarbamoyl]-3-oxo-4-(2-phenylethyl)-2,5-dihydro-1H-1,4-benzodiazepin-2-yl]acetate is Cn1cnc(CCNC(=O)c2ccc3c(c2)NC(CC(=O)[O-])C(=O)N(CCc2ccccc2)C3)c1.
What is the InChIKey of 2-[8-[2-(1-methylimidazol-4-yl)ethylcarbamoyl]-3-oxo-4-(2-phenylethyl)-2,5-dihydro-1H-1,4-benzodiazepin-2-yl]acetate?
The InChIKey is BBUXIIPSFIZVPC-UHFFFAOYSA-M. The full InChI is InChI=1S/C26H29N5O4/c1-30-16-21(28-17-30)9-11-27-25(34)19-7-8-20-15-31(12-10-18-5-3-2-4-6-18)26(35)23(14-24(32)33)29-22(20)13-19/h2-8,13,16-17,23,29H,9-12,14-15H2,1H3,(H,27,34)(H,32,33)/p-1.
What are the key properties of 2-[8-[2-(1-methylimidazol-4-yl)ethylcarbamoyl]-3-oxo-4-(2-phenylethyl)-2,5-dihydro-1H-1,4-benzodiazepin-2-yl]acetate?
2-[8-[2-(1-methylimidazol-4-yl)ethylcarbamoyl]-3-oxo-4-(2-phenylethyl)-2,5-dihydro-1H-1,4-benzodiazepin-2-yl]acetate has a molecular weight of 474.54 g/mol, XLogP of 0.90, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[8-[2-(1-methylimidazol-4-yl)ethylcarbamoyl]-3-oxo-4-(2-phenylethyl)-2,5-dihydro-1H-1,4-benzodiazepin-2-yl]acetate is sourced from PubChem (CID 22451985), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).