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

C28H35N3O3 — CID 10813883

IUPAC2-[3-oxo-4-(2-phenylethyl)-8-[(Z)-4-piperidin-4-ylbut-1-enyl]-2,5-dihydro-1H-1,4-benzodiazepin-2-yl]acetic acid
SMILESO=C(O)CC1Nc2cc(/C=C\CCC3CCNCC3)ccc2CN(CCc2ccccc2)C1=O
InChIInChI=1S/C28H35N3O3/c32-27(33)19-26-28(34)31(17-14-21-6-2-1-3-7-21)20-24-11-10-23(18-25(24)30-26)9-5-4-8-22-12-15-29-16-13-22/h1-3,5-7,9-11,18,22,26,29-30H,4,8,12-17,19-20H2,(H,32,33)/b9-5-
InChIKeyULFCJKOYMHZEGE-UITAMQMPSA-N
MW461.61 g/mol
LogP4.32
Rot. Bonds9

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

2-[3-oxo-4-(2-phenylethyl)-8-[(Z)-4-piperidin-4-ylbut-1-enyl]-2,5-dihydro-1H-1,4-benzodiazepin-2-yl]acetic acid (PubChem CID 10813883) has the molecular formula C28H35N3O3 and a molecular weight of 461.61 g/mol. Its IUPAC name is 2-[3-oxo-4-(2-phenylethyl)-8-[(Z)-4-piperidin-4-ylbut-1-enyl]-2,5-dihydro-1H-1,4-benzodiazepin-2-yl]acetic acid.

Molecular Properties

Compound Name2-[3-oxo-4-(2-phenylethyl)-8-[(Z)-4-piperidin-4-ylbut-1-enyl]-2,5-dihydro-1H-1,4-benzodiazepin-2-yl]acetic acid
PubChem CID10813883
Molecular FormulaC28H35N3O3
Molecular Weight461.61 g/mol
Exact Mass461.27
IUPAC Name2-[3-oxo-4-(2-phenylethyl)-8-[(Z)-4-piperidin-4-ylbut-1-enyl]-2,5-dihydro-1H-1,4-benzodiazepin-2-yl]acetic acid
SMILESO=C(O)CC1Nc2cc(/C=C\CCC3CCNCC3)ccc2CN(CCc2ccccc2)C1=O
InChIInChI=1S/C28H35N3O3/c32-27(33)19-26-28(34)31(17-14-21-6-2-1-3-7-21)20-24-11-10-23(18-25(24)30-26)9-5-4-8-22-12-15-29-16-13-22/h1-3,5-7,9-11,18,22,26,29-30H,4,8,12-17,19-20H2,(H,32,33)/b9-5-
InChIKeyULFCJKOYMHZEGE-UITAMQMPSA-N
XLogP4.32
TPSA81.67 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500461.61
LogP ≤ 54.32
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Analyze 2-[3-oxo-4-(2-phenylethyl)-8-[(Z)-4-piperidin-4-ylbut-1-enyl]-2,5-dihydro-1H-1,4-benzodiazepin-2-yl]acetic acid with MolForge

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Launch Full Analysis

Related Compounds

[3-Oxo-4-phenethyl-8-(4-piperidin-4-yl-butyl)-2,3,4,5-tetrahydro-1H-benzo[e][1,4]diazepin-2-yl]-acetic acid
CID 10576070
[3-Oxo-4-phenethyl-8-((E)-4-piperidin-4-yl-but-1-enyl)-2,3,4,5-tetrahydro-1H-benzo[e][1,4]diazepin-2-yl]-acetic acid
CID 10695326
{8-[Methyl-(2-piperidin-4-yl-ethyl)-carbamoyl]-3-oxo-4-phenethyl-2,3,4,5-tetrahydro-1H-benzo[e][1,4]diazepin-2-yl}-acetic acid
CID 22451718
[3-Oxo-4-phenethyl-8-(2-piperidin-4-yl-ethylcarbamoyl)-2,3,4,5-tetrahydro-1H-benzo[e][1,4]diazepin-2-yl]-acetic acid
CID 22451902
{7-[Methyl-(3-piperidin-4-yl-propyl)-carbamoyl]-3-oxo-4-phenethyl-2,3,4,5-tetrahydro-1H-benzo[e][1,4]diazepin-2-yl}-acetic acid
CID 44363126
[(2S)-4-methyl-3-oxo-2,3,4,5-tetrahydro-1H-1,4-benzodiazepin-2-yl]acetic acid
CID 11117974
2-(benzylamino)-3-[(2-ethylphenyl)carbamoyl]propanoic Acid
CID 3932482
[1,4-Bis(4-methylphenyl)-3-oxopiperazin-2-yl]acetic acid
CID 659171
2-[(2S)-7-iodo-4-methyl-3-oxo-2,5-dihydro-1H-1,4-benzodiazepin-2-yl]acetic acid
CID 11739883
N-(2,5-dimethylphenyl)-4-oxo-4-[4-[(E)-3-phenylprop-2-enyl]-1,4-diazepan-1-yl]butanamide
CID 177374612
4-cyclohexyl-2-[[1-[(4-methylphenyl)methyl]-2-oxo-4,5-dihydro-3H-1-benzazepin-3-yl]amino]butanoic acid
CID 21478462
2-(4-Methylpiperazin-1-yl)-4-(naphthalen-1-ylamino)-4-oxobutanoic acid
CID 16803540

Frequently Asked Questions

What is the IUPAC name of 2-[3-oxo-4-(2-phenylethyl)-8-[(Z)-4-piperidin-4-ylbut-1-enyl]-2,5-dihydro-1H-1,4-benzodiazepin-2-yl]acetic acid?
The IUPAC name of 2-[3-oxo-4-(2-phenylethyl)-8-[(Z)-4-piperidin-4-ylbut-1-enyl]-2,5-dihydro-1H-1,4-benzodiazepin-2-yl]acetic acid (CID 10813883) is 2-[3-oxo-4-(2-phenylethyl)-8-[(Z)-4-piperidin-4-ylbut-1-enyl]-2,5-dihydro-1H-1,4-benzodiazepin-2-yl]acetic acid.
What is the SMILES notation for 2-[3-oxo-4-(2-phenylethyl)-8-[(Z)-4-piperidin-4-ylbut-1-enyl]-2,5-dihydro-1H-1,4-benzodiazepin-2-yl]acetic acid?
The canonical SMILES for 2-[3-oxo-4-(2-phenylethyl)-8-[(Z)-4-piperidin-4-ylbut-1-enyl]-2,5-dihydro-1H-1,4-benzodiazepin-2-yl]acetic acid is O=C(O)CC1Nc2cc(/C=C\CCC3CCNCC3)ccc2CN(CCc2ccccc2)C1=O.
What is the InChIKey of 2-[3-oxo-4-(2-phenylethyl)-8-[(Z)-4-piperidin-4-ylbut-1-enyl]-2,5-dihydro-1H-1,4-benzodiazepin-2-yl]acetic acid?
The InChIKey is ULFCJKOYMHZEGE-UITAMQMPSA-N. The full InChI is InChI=1S/C28H35N3O3/c32-27(33)19-26-28(34)31(17-14-21-6-2-1-3-7-21)20-24-11-10-23(18-25(24)30-26)9-5-4-8-22-12-15-29-16-13-22/h1-3,5-7,9-11,18,22,26,29-30H,4,8,12-17,19-20H2,(H,32,33)/b9-5-.
What are the key properties of 2-[3-oxo-4-(2-phenylethyl)-8-[(Z)-4-piperidin-4-ylbut-1-enyl]-2,5-dihydro-1H-1,4-benzodiazepin-2-yl]acetic acid?
2-[3-oxo-4-(2-phenylethyl)-8-[(Z)-4-piperidin-4-ylbut-1-enyl]-2,5-dihydro-1H-1,4-benzodiazepin-2-yl]acetic acid has a molecular weight of 461.61 g/mol, XLogP of 4.32, 9 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-oxo-4-(2-phenylethyl)-8-[(Z)-4-piperidin-4-ylbut-1-enyl]-2,5-dihydro-1H-1,4-benzodiazepin-2-yl]acetic acid is sourced from PubChem (CID 10813883), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).