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

C27H27N5O4 — CID 70139499

IUPAC2-[8-[(4-methanehydrazonoylphenyl)carbamoyl]-5-oxo-4-(2-phenylethyl)-2,3-dihydro-1H-1,4-benzodiazepin-2-yl]acetic acid
SMILESNN=Cc1ccc(NC(=O)c2ccc3c(c2)NC(CC(=O)O)CN(CCc2ccccc2)C3=O)cc1
InChIInChI=1S/C27H27N5O4/c28-29-16-19-6-9-21(10-7-19)31-26(35)20-8-11-23-24(14-20)30-22(15-25(33)34)17-32(27(23)36)13-12-18-4-2-1-3-5-18/h1-11,14,16,22,30H,12-13,15,17,28H2,(H,31,35)(H,33,34)
InChIKeyMCFYDBMTLHZYRB-UHFFFAOYSA-N
MW485.54 g/mol
LogP3.19
Rot. Bonds8

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

2-[8-[(4-methanehydrazonoylphenyl)carbamoyl]-5-oxo-4-(2-phenylethyl)-2,3-dihydro-1H-1,4-benzodiazepin-2-yl]acetic acid (PubChem CID 70139499) has the molecular formula C27H27N5O4 and a molecular weight of 485.54 g/mol. Its IUPAC name is 2-[8-[(4-methanehydrazonoylphenyl)carbamoyl]-5-oxo-4-(2-phenylethyl)-2,3-dihydro-1H-1,4-benzodiazepin-2-yl]acetic acid.

Molecular Properties

Compound Name2-[8-[(4-methanehydrazonoylphenyl)carbamoyl]-5-oxo-4-(2-phenylethyl)-2,3-dihydro-1H-1,4-benzodiazepin-2-yl]acetic acid
PubChem CID70139499
Molecular FormulaC27H27N5O4
Molecular Weight485.54 g/mol
Exact Mass485.21
IUPAC Name2-[8-[(4-methanehydrazonoylphenyl)carbamoyl]-5-oxo-4-(2-phenylethyl)-2,3-dihydro-1H-1,4-benzodiazepin-2-yl]acetic acid
SMILESNN=Cc1ccc(NC(=O)c2ccc3c(c2)NC(CC(=O)O)CN(CCc2ccccc2)C3=O)cc1
InChIInChI=1S/C27H27N5O4/c28-29-16-19-6-9-21(10-7-19)31-26(35)20-8-11-23-24(14-20)30-22(15-25(33)34)17-32(27(23)36)13-12-18-4-2-1-3-5-18/h1-11,14,16,22,30H,12-13,15,17,28H2,(H,31,35)(H,33,34)
InChIKeyMCFYDBMTLHZYRB-UHFFFAOYSA-N
XLogP3.19
TPSA137.12 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500485.54
LogP ≤ 53.19
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hydrazine', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

2-[(2S)-8-[(4-carbamimidoylphenyl)carbamoyl]-4-(2-phenylethyl)-1,2,3,5-tetrahydro-1,4-benzodiazepin-2-yl]acetic acid
CID 100989181
2-[(2R)-8-[[4-[N-[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]phenyl]carbamoyl]-4-(2-phenylethyl)-1,2,3,5-tetrahydro-1,4-benzodiazepin-2-yl]acetic acid
CID 173270065
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
N-(4-acetamidophenyl)-1,3-dioxo-2-(2-phenylethyl)isoindole-5-carboxamide
CID 27648770
2-[8-[(4-methanehydrazonoylphenyl)-methylcarbamoyl]-1-methyl-3-oxo-4-(2-phenylethyl)-2,5-dihydro-1,4-benzodiazepin-2-yl]acetic acid
CID 142654255
N-[4-(2-morpholin-4-ylethyl)phenyl]-1,3-dioxo-2-(2-phenylethyl)isoindole-5-carboxamide
CID 55905919
N-[4-(difluoromethoxy)phenyl]-1,3-dioxo-2-(2-phenylethyl)isoindole-5-carboxamide
CID 34033080
2-[3-[(3-methanehydrazonoylbenzoyl)amino]phenyl]acetic acid
CID 70209280
N-(4-anilinophenyl)-2-methyl-1,3-dioxoisoindole-5-carboxamide
CID 46554436
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
1,3-dioxo-N-phenylisoindole-5-carboxamide
CID 22001655

Frequently Asked Questions

What is the IUPAC name of 2-[8-[(4-methanehydrazonoylphenyl)carbamoyl]-5-oxo-4-(2-phenylethyl)-2,3-dihydro-1H-1,4-benzodiazepin-2-yl]acetic acid?
The IUPAC name of 2-[8-[(4-methanehydrazonoylphenyl)carbamoyl]-5-oxo-4-(2-phenylethyl)-2,3-dihydro-1H-1,4-benzodiazepin-2-yl]acetic acid (CID 70139499) is 2-[8-[(4-methanehydrazonoylphenyl)carbamoyl]-5-oxo-4-(2-phenylethyl)-2,3-dihydro-1H-1,4-benzodiazepin-2-yl]acetic acid.
What is the SMILES notation for 2-[8-[(4-methanehydrazonoylphenyl)carbamoyl]-5-oxo-4-(2-phenylethyl)-2,3-dihydro-1H-1,4-benzodiazepin-2-yl]acetic acid?
The canonical SMILES for 2-[8-[(4-methanehydrazonoylphenyl)carbamoyl]-5-oxo-4-(2-phenylethyl)-2,3-dihydro-1H-1,4-benzodiazepin-2-yl]acetic acid is NN=Cc1ccc(NC(=O)c2ccc3c(c2)NC(CC(=O)O)CN(CCc2ccccc2)C3=O)cc1.
What is the InChIKey of 2-[8-[(4-methanehydrazonoylphenyl)carbamoyl]-5-oxo-4-(2-phenylethyl)-2,3-dihydro-1H-1,4-benzodiazepin-2-yl]acetic acid?
The InChIKey is MCFYDBMTLHZYRB-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H27N5O4/c28-29-16-19-6-9-21(10-7-19)31-26(35)20-8-11-23-24(14-20)30-22(15-25(33)34)17-32(27(23)36)13-12-18-4-2-1-3-5-18/h1-11,14,16,22,30H,12-13,15,17,28H2,(H,31,35)(H,33,34).
What are the key properties of 2-[8-[(4-methanehydrazonoylphenyl)carbamoyl]-5-oxo-4-(2-phenylethyl)-2,3-dihydro-1H-1,4-benzodiazepin-2-yl]acetic acid?
2-[8-[(4-methanehydrazonoylphenyl)carbamoyl]-5-oxo-4-(2-phenylethyl)-2,3-dihydro-1H-1,4-benzodiazepin-2-yl]acetic acid has a molecular weight of 485.54 g/mol, XLogP of 3.19, 8 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[8-[(4-methanehydrazonoylphenyl)carbamoyl]-5-oxo-4-(2-phenylethyl)-2,3-dihydro-1H-1,4-benzodiazepin-2-yl]acetic acid is sourced from PubChem (CID 70139499), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).