2-[8-[(E)-2-[4-(aminomethyl)phenyl]ethenyl]-3-oxo-4-(2-phenylethyl)-2,5-dihydro-1H-1,4-benzodiazepin-2-yl]acetic acid

C28H29N3O3 — CID 22451812

IUPAC2-[8-[(E)-2-[4-(aminomethyl)phenyl]ethenyl]-3-oxo-4-(2-phenylethyl)-2,5-dihydro-1H-1,4-benzodiazepin-2-yl]acetic acid
SMILESNCc1ccc(/C=C/c2ccc3c(c2)NC(CC(=O)O)C(=O)N(CCc2ccccc2)C3)cc1
InChIInChI=1S/C28H29N3O3/c29-18-23-10-7-21(8-11-23)6-9-22-12-13-24-19-31(15-14-20-4-2-1-3-5-20)28(34)26(17-27(32)33)30-25(24)16-22/h1-13,16,26,30H,14-15,17-19,29H2,(H,32,33)/b9-6+
InChIKeyAUTGHYFVOTZTJH-RMKNXTFCSA-N
MW455.56 g/mol
LogP4.16
Rot. Bonds8

About 2-[8-[(E)-2-[4-(aminomethyl)phenyl]ethenyl]-3-oxo-4-(2-phenylethyl)-2,5-dihydro-1H-1,4-benzodiazepin-2-yl]acetic acid

2-[8-[(E)-2-[4-(aminomethyl)phenyl]ethenyl]-3-oxo-4-(2-phenylethyl)-2,5-dihydro-1H-1,4-benzodiazepin-2-yl]acetic acid (PubChem CID 22451812) has the molecular formula C28H29N3O3 and a molecular weight of 455.56 g/mol. Its IUPAC name is 2-[8-[(E)-2-[4-(aminomethyl)phenyl]ethenyl]-3-oxo-4-(2-phenylethyl)-2,5-dihydro-1H-1,4-benzodiazepin-2-yl]acetic acid.

Molecular Properties

Compound Name2-[8-[(E)-2-[4-(aminomethyl)phenyl]ethenyl]-3-oxo-4-(2-phenylethyl)-2,5-dihydro-1H-1,4-benzodiazepin-2-yl]acetic acid
PubChem CID22451812
Molecular FormulaC28H29N3O3
Molecular Weight455.56 g/mol
Exact Mass455.22
IUPAC Name2-[8-[(E)-2-[4-(aminomethyl)phenyl]ethenyl]-3-oxo-4-(2-phenylethyl)-2,5-dihydro-1H-1,4-benzodiazepin-2-yl]acetic acid
SMILESNCc1ccc(/C=C/c2ccc3c(c2)NC(CC(=O)O)C(=O)N(CCc2ccccc2)C3)cc1
InChIInChI=1S/C28H29N3O3/c29-18-23-10-7-21(8-11-23)6-9-22-12-13-24-19-31(15-14-20-4-2-1-3-5-20)28(34)26(17-27(32)33)30-25(24)16-22/h1-13,16,26,30H,14-15,17-19,29H2,(H,32,33)/b9-6+
InChIKeyAUTGHYFVOTZTJH-RMKNXTFCSA-N
XLogP4.16
TPSA95.66 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500455.56
LogP ≤ 54.16
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[8-[(E)-2-[4-(aminomethyl)phenyl]ethenyl]-3-oxo-4-(2-phenylethyl)-2,5-dihydro-1H-1,4-benzodiazepin-2-yl]acetic acid?
The IUPAC name of 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) is 2-[8-[(E)-2-[4-(aminomethyl)phenyl]ethenyl]-3-oxo-4-(2-phenylethyl)-2,5-dihydro-1H-1,4-benzodiazepin-2-yl]acetic acid.
What is the SMILES notation for 2-[8-[(E)-2-[4-(aminomethyl)phenyl]ethenyl]-3-oxo-4-(2-phenylethyl)-2,5-dihydro-1H-1,4-benzodiazepin-2-yl]acetic acid?
The canonical SMILES for 2-[8-[(E)-2-[4-(aminomethyl)phenyl]ethenyl]-3-oxo-4-(2-phenylethyl)-2,5-dihydro-1H-1,4-benzodiazepin-2-yl]acetic acid is NCc1ccc(/C=C/c2ccc3c(c2)NC(CC(=O)O)C(=O)N(CCc2ccccc2)C3)cc1.
What is the InChIKey of 2-[8-[(E)-2-[4-(aminomethyl)phenyl]ethenyl]-3-oxo-4-(2-phenylethyl)-2,5-dihydro-1H-1,4-benzodiazepin-2-yl]acetic acid?
The InChIKey is AUTGHYFVOTZTJH-RMKNXTFCSA-N. The full InChI is InChI=1S/C28H29N3O3/c29-18-23-10-7-21(8-11-23)6-9-22-12-13-24-19-31(15-14-20-4-2-1-3-5-20)28(34)26(17-27(32)33)30-25(24)16-22/h1-13,16,26,30H,14-15,17-19,29H2,(H,32,33)/b9-6+.
What are the key properties of 2-[8-[(E)-2-[4-(aminomethyl)phenyl]ethenyl]-3-oxo-4-(2-phenylethyl)-2,5-dihydro-1H-1,4-benzodiazepin-2-yl]acetic acid?
2-[8-[(E)-2-[4-(aminomethyl)phenyl]ethenyl]-3-oxo-4-(2-phenylethyl)-2,5-dihydro-1H-1,4-benzodiazepin-2-yl]acetic acid has a molecular weight of 455.56 g/mol, XLogP of 4.16, 8 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[8-[(E)-2-[4-(aminomethyl)phenyl]ethenyl]-3-oxo-4-(2-phenylethyl)-2,5-dihydro-1H-1,4-benzodiazepin-2-yl]acetic acid is sourced from PubChem (CID 22451812), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).