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

C28H37N3O3 — CID 10576070

IUPAC2-[3-oxo-4-(2-phenylethyl)-8-(4-piperidin-4-ylbutyl)-2,5-dihydro-1H-1,4-benzodiazepin-2-yl]acetic acid
SMILESO=C(O)CC1Nc2cc(CCCCC3CCNCC3)ccc2CN(CCc2ccccc2)C1=O
InChIInChI=1S/C28H37N3O3/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/h1-3,6-7,10-11,18,22,26,29-30H,4-5,8-9,12-17,19-20H2,(H,32,33)
InChIKeyQEAOZWGCEHCEMH-UHFFFAOYSA-N
MW463.62 g/mol
LogP4.24
Rot. Bonds10

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

2-[3-oxo-4-(2-phenylethyl)-8-(4-piperidin-4-ylbutyl)-2,5-dihydro-1H-1,4-benzodiazepin-2-yl]acetic acid (PubChem CID 10576070) has the molecular formula C28H37N3O3 and a molecular weight of 463.62 g/mol. Its IUPAC name is 2-[3-oxo-4-(2-phenylethyl)-8-(4-piperidin-4-ylbutyl)-2,5-dihydro-1H-1,4-benzodiazepin-2-yl]acetic acid.

Molecular Properties

Compound Name2-[3-oxo-4-(2-phenylethyl)-8-(4-piperidin-4-ylbutyl)-2,5-dihydro-1H-1,4-benzodiazepin-2-yl]acetic acid
PubChem CID10576070
Molecular FormulaC28H37N3O3
Molecular Weight463.62 g/mol
Exact Mass463.28
IUPAC Name2-[3-oxo-4-(2-phenylethyl)-8-(4-piperidin-4-ylbutyl)-2,5-dihydro-1H-1,4-benzodiazepin-2-yl]acetic acid
SMILESO=C(O)CC1Nc2cc(CCCCC3CCNCC3)ccc2CN(CCc2ccccc2)C1=O
InChIInChI=1S/C28H37N3O3/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/h1-3,6-7,10-11,18,22,26,29-30H,4-5,8-9,12-17,19-20H2,(H,32,33)
InChIKeyQEAOZWGCEHCEMH-UHFFFAOYSA-N
XLogP4.24
TPSA81.67 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500463.62
LogP ≤ 54.24
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Launch Full Analysis

Related Compounds

[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
[3-Oxo-4-phenethyl-8-((Z)-4-piperidin-4-yl-but-1-enyl)-2,3,4,5-tetrahydro-1H-benzo[e][1,4]diazepin-2-yl]-acetic acid
CID 10813883
{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
2-[(2S)-7-iodo-4-methyl-3-oxo-2,5-dihydro-1H-1,4-benzodiazepin-2-yl]acetic acid
CID 11739883
2-(4-Methylpiperazin-1-yl)-4-(naphthalen-1-ylamino)-4-oxobutanoic acid
CID 16803540
(S)-2-(2-benzylaminoethylamino)-3-(N-m-tolylcarbamoyl)propionic acid
CID 30652690
1-Benzyl-4-({[4-(4-methylpiperazin-1-YL)phenyl]methyl}carbamoyl)pyrrolidine-3-carboxylic acid
CID 91923598
Methyl 2,3,4,5-tetrahydro-3-oxo-4-methyl-1H-1,4-benzodiazepine-2-acetate
CID 11770765

Frequently Asked Questions

What is the IUPAC name of 2-[3-oxo-4-(2-phenylethyl)-8-(4-piperidin-4-ylbutyl)-2,5-dihydro-1H-1,4-benzodiazepin-2-yl]acetic acid?
The IUPAC name of 2-[3-oxo-4-(2-phenylethyl)-8-(4-piperidin-4-ylbutyl)-2,5-dihydro-1H-1,4-benzodiazepin-2-yl]acetic acid (CID 10576070) is 2-[3-oxo-4-(2-phenylethyl)-8-(4-piperidin-4-ylbutyl)-2,5-dihydro-1H-1,4-benzodiazepin-2-yl]acetic acid.
What is the SMILES notation for 2-[3-oxo-4-(2-phenylethyl)-8-(4-piperidin-4-ylbutyl)-2,5-dihydro-1H-1,4-benzodiazepin-2-yl]acetic acid?
The canonical SMILES for 2-[3-oxo-4-(2-phenylethyl)-8-(4-piperidin-4-ylbutyl)-2,5-dihydro-1H-1,4-benzodiazepin-2-yl]acetic acid is O=C(O)CC1Nc2cc(CCCCC3CCNCC3)ccc2CN(CCc2ccccc2)C1=O.
What is the InChIKey of 2-[3-oxo-4-(2-phenylethyl)-8-(4-piperidin-4-ylbutyl)-2,5-dihydro-1H-1,4-benzodiazepin-2-yl]acetic acid?
The InChIKey is QEAOZWGCEHCEMH-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H37N3O3/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/h1-3,6-7,10-11,18,22,26,29-30H,4-5,8-9,12-17,19-20H2,(H,32,33).
What are the key properties of 2-[3-oxo-4-(2-phenylethyl)-8-(4-piperidin-4-ylbutyl)-2,5-dihydro-1H-1,4-benzodiazepin-2-yl]acetic acid?
2-[3-oxo-4-(2-phenylethyl)-8-(4-piperidin-4-ylbutyl)-2,5-dihydro-1H-1,4-benzodiazepin-2-yl]acetic acid has a molecular weight of 463.62 g/mol, XLogP of 4.24, 10 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-(4-piperidin-4-ylbutyl)-2,5-dihydro-1H-1,4-benzodiazepin-2-yl]acetic acid is sourced from PubChem (CID 10576070), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).