2-[3-oxo-4-(2-phenylethyl)-8-(2-piperidin-4-ylethylcarbamoyl)-2,5-dihydro-1H-1,4-benzodiazepin-2-yl]acetic acid

C27H34N4O4 — CID 22451902

IUPAC2-[3-oxo-4-(2-phenylethyl)-8-(2-piperidin-4-ylethylcarbamoyl)-2,5-dihydro-1H-1,4-benzodiazepin-2-yl]acetic acid
SMILESO=C(O)CC1Nc2cc(C(=O)NCCC3CCNCC3)ccc2CN(CCc2ccccc2)C1=O
InChIInChI=1S/C27H34N4O4/c32-25(33)17-24-27(35)31(15-11-19-4-2-1-3-5-19)18-22-7-6-21(16-23(22)30-24)26(34)29-14-10-20-8-12-28-13-9-20/h1-7,16,20,24,28,30H,8-15,17-18H2,(H,29,34)(H,32,33)
InChIKeyFEURVUPSCVOVSS-UHFFFAOYSA-N
MW478.59 g/mol
LogP2.65
Rot. Bonds9

About 2-[3-oxo-4-(2-phenylethyl)-8-(2-piperidin-4-ylethylcarbamoyl)-2,5-dihydro-1H-1,4-benzodiazepin-2-yl]acetic acid

2-[3-oxo-4-(2-phenylethyl)-8-(2-piperidin-4-ylethylcarbamoyl)-2,5-dihydro-1H-1,4-benzodiazepin-2-yl]acetic acid (PubChem CID 22451902) has the molecular formula C27H34N4O4 and a molecular weight of 478.59 g/mol. Its IUPAC name is 2-[3-oxo-4-(2-phenylethyl)-8-(2-piperidin-4-ylethylcarbamoyl)-2,5-dihydro-1H-1,4-benzodiazepin-2-yl]acetic acid.

Molecular Properties

Compound Name2-[3-oxo-4-(2-phenylethyl)-8-(2-piperidin-4-ylethylcarbamoyl)-2,5-dihydro-1H-1,4-benzodiazepin-2-yl]acetic acid
PubChem CID22451902
Molecular FormulaC27H34N4O4
Molecular Weight478.59 g/mol
Exact Mass478.26
IUPAC Name2-[3-oxo-4-(2-phenylethyl)-8-(2-piperidin-4-ylethylcarbamoyl)-2,5-dihydro-1H-1,4-benzodiazepin-2-yl]acetic acid
SMILESO=C(O)CC1Nc2cc(C(=O)NCCC3CCNCC3)ccc2CN(CCc2ccccc2)C1=O
InChIInChI=1S/C27H34N4O4/c32-25(33)17-24-27(35)31(15-11-19-4-2-1-3-5-19)18-22-7-6-21(16-23(22)30-24)26(34)29-14-10-20-8-12-28-13-9-20/h1-7,16,20,24,28,30H,8-15,17-18H2,(H,29,34)(H,32,33)
InChIKeyFEURVUPSCVOVSS-UHFFFAOYSA-N
XLogP2.65
TPSA110.77 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500478.59
LogP ≤ 52.65
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[3-oxo-4-(2-phenylethyl)-8-(2-piperidin-4-ylethylcarbamoyl)-2,5-dihydro-1H-1,4-benzodiazepin-2-yl]acetic acid?
The IUPAC name of 2-[3-oxo-4-(2-phenylethyl)-8-(2-piperidin-4-ylethylcarbamoyl)-2,5-dihydro-1H-1,4-benzodiazepin-2-yl]acetic acid (CID 22451902) is 2-[3-oxo-4-(2-phenylethyl)-8-(2-piperidin-4-ylethylcarbamoyl)-2,5-dihydro-1H-1,4-benzodiazepin-2-yl]acetic acid.
What is the SMILES notation for 2-[3-oxo-4-(2-phenylethyl)-8-(2-piperidin-4-ylethylcarbamoyl)-2,5-dihydro-1H-1,4-benzodiazepin-2-yl]acetic acid?
The canonical SMILES for 2-[3-oxo-4-(2-phenylethyl)-8-(2-piperidin-4-ylethylcarbamoyl)-2,5-dihydro-1H-1,4-benzodiazepin-2-yl]acetic acid is O=C(O)CC1Nc2cc(C(=O)NCCC3CCNCC3)ccc2CN(CCc2ccccc2)C1=O.
What is the InChIKey of 2-[3-oxo-4-(2-phenylethyl)-8-(2-piperidin-4-ylethylcarbamoyl)-2,5-dihydro-1H-1,4-benzodiazepin-2-yl]acetic acid?
The InChIKey is FEURVUPSCVOVSS-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H34N4O4/c32-25(33)17-24-27(35)31(15-11-19-4-2-1-3-5-19)18-22-7-6-21(16-23(22)30-24)26(34)29-14-10-20-8-12-28-13-9-20/h1-7,16,20,24,28,30H,8-15,17-18H2,(H,29,34)(H,32,33).
What are the key properties of 2-[3-oxo-4-(2-phenylethyl)-8-(2-piperidin-4-ylethylcarbamoyl)-2,5-dihydro-1H-1,4-benzodiazepin-2-yl]acetic acid?
2-[3-oxo-4-(2-phenylethyl)-8-(2-piperidin-4-ylethylcarbamoyl)-2,5-dihydro-1H-1,4-benzodiazepin-2-yl]acetic acid has a molecular weight of 478.59 g/mol, XLogP of 2.65, 9 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-oxo-4-(2-phenylethyl)-8-(2-piperidin-4-ylethylcarbamoyl)-2,5-dihydro-1H-1,4-benzodiazepin-2-yl]acetic acid is sourced from PubChem (CID 22451902), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).