2-[[(3R)-1-[2-chloro-4-[1-(2-methyliminohydrazinyl)ethenyl]benzoyl]-3-methyl-3,5-dihydro-2H-1,4-benzodiazepine-4-carbonyl]amino]acetic acid

C23H25ClN6O4 — CID 89311456

IUPAC2-[[(3R)-1-[2-chloro-4-[1-(2-methyliminohydrazinyl)ethenyl]benzoyl]-3-methyl-3,5-dihydro-2H-1,4-benzodiazepine-4-carbonyl]amino]acetic acid
SMILESC=C(N/N=N/C)c1ccc(C(=O)N2C[C@@H](C)N(C(=O)NCC(=O)O)Cc3ccccc32)c(Cl)c1
InChIInChI=1S/C23H25ClN6O4/c1-14-12-30(22(33)18-9-8-16(10-19(18)24)15(2)27-28-25-3)20-7-5-4-6-17(20)13-29(14)23(34)26-11-21(31)32/h4-10,14H,2,11-13H2,1,3H3,(H,25,27)(H,26,34)(H,31,32)/t14-/m1/s1
InChIKeyYURQFVQVTYCFBA-CQSZACIVSA-N
MW484.94 g/mol
LogP3.54
Rot. Bonds6

About 2-[[(3R)-1-[2-chloro-4-[1-(2-methyliminohydrazinyl)ethenyl]benzoyl]-3-methyl-3,5-dihydro-2H-1,4-benzodiazepine-4-carbonyl]amino]acetic acid

2-[[(3R)-1-[2-chloro-4-[1-(2-methyliminohydrazinyl)ethenyl]benzoyl]-3-methyl-3,5-dihydro-2H-1,4-benzodiazepine-4-carbonyl]amino]acetic acid (PubChem CID 89311456) has the molecular formula C23H25ClN6O4 and a molecular weight of 484.94 g/mol. Its IUPAC name is 2-[[(3R)-1-[2-chloro-4-[1-(2-methyliminohydrazinyl)ethenyl]benzoyl]-3-methyl-3,5-dihydro-2H-1,4-benzodiazepine-4-carbonyl]amino]acetic acid.

Molecular Properties

Compound Name2-[[(3R)-1-[2-chloro-4-[1-(2-methyliminohydrazinyl)ethenyl]benzoyl]-3-methyl-3,5-dihydro-2H-1,4-benzodiazepine-4-carbonyl]amino]acetic acid
PubChem CID89311456
Molecular FormulaC23H25ClN6O4
Molecular Weight484.94 g/mol
Exact Mass484.16
IUPAC Name2-[[(3R)-1-[2-chloro-4-[1-(2-methyliminohydrazinyl)ethenyl]benzoyl]-3-methyl-3,5-dihydro-2H-1,4-benzodiazepine-4-carbonyl]amino]acetic acid
SMILESC=C(N/N=N/C)c1ccc(C(=O)N2C[C@@H](C)N(C(=O)NCC(=O)O)Cc3ccccc32)c(Cl)c1
InChIInChI=1S/C23H25ClN6O4/c1-14-12-30(22(33)18-9-8-16(10-19(18)24)15(2)27-28-25-3)20-7-5-4-6-17(20)13-29(14)23(34)26-11-21(31)32/h4-10,14H,2,11-13H2,1,3H3,(H,25,27)(H,26,34)(H,31,32)/t14-/m1/s1
InChIKeyYURQFVQVTYCFBA-CQSZACIVSA-N
XLogP3.54
TPSA126.70 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500484.94
LogP ≤ 53.54
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze 2-[[(3R)-1-[2-chloro-4-[1-(2-methyliminohydrazinyl)ethenyl]benzoyl]-3-methyl-3,5-dihydro-2H-1,4-benzodiazepine-4-carbonyl]amino]acetic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-[[(3R)-1-[2-chloro-4-[1-(2-methyliminohydrazinyl)ethenyl]benzoyl]-3-methyl-3,5-dihydro-2H-1,4-benzodiazepine-4-carbonyl]amino]acetic acid?
The IUPAC name of 2-[[(3R)-1-[2-chloro-4-[1-(2-methyliminohydrazinyl)ethenyl]benzoyl]-3-methyl-3,5-dihydro-2H-1,4-benzodiazepine-4-carbonyl]amino]acetic acid (CID 89311456) is 2-[[(3R)-1-[2-chloro-4-[1-(2-methyliminohydrazinyl)ethenyl]benzoyl]-3-methyl-3,5-dihydro-2H-1,4-benzodiazepine-4-carbonyl]amino]acetic acid.
What is the SMILES notation for 2-[[(3R)-1-[2-chloro-4-[1-(2-methyliminohydrazinyl)ethenyl]benzoyl]-3-methyl-3,5-dihydro-2H-1,4-benzodiazepine-4-carbonyl]amino]acetic acid?
The canonical SMILES for 2-[[(3R)-1-[2-chloro-4-[1-(2-methyliminohydrazinyl)ethenyl]benzoyl]-3-methyl-3,5-dihydro-2H-1,4-benzodiazepine-4-carbonyl]amino]acetic acid is C=C(N/N=N/C)c1ccc(C(=O)N2C[C@@H](C)N(C(=O)NCC(=O)O)Cc3ccccc32)c(Cl)c1.
What is the InChIKey of 2-[[(3R)-1-[2-chloro-4-[1-(2-methyliminohydrazinyl)ethenyl]benzoyl]-3-methyl-3,5-dihydro-2H-1,4-benzodiazepine-4-carbonyl]amino]acetic acid?
The InChIKey is YURQFVQVTYCFBA-CQSZACIVSA-N. The full InChI is InChI=1S/C23H25ClN6O4/c1-14-12-30(22(33)18-9-8-16(10-19(18)24)15(2)27-28-25-3)20-7-5-4-6-17(20)13-29(14)23(34)26-11-21(31)32/h4-10,14H,2,11-13H2,1,3H3,(H,25,27)(H,26,34)(H,31,32)/t14-/m1/s1.
What are the key properties of 2-[[(3R)-1-[2-chloro-4-[1-(2-methyliminohydrazinyl)ethenyl]benzoyl]-3-methyl-3,5-dihydro-2H-1,4-benzodiazepine-4-carbonyl]amino]acetic acid?
2-[[(3R)-1-[2-chloro-4-[1-(2-methyliminohydrazinyl)ethenyl]benzoyl]-3-methyl-3,5-dihydro-2H-1,4-benzodiazepine-4-carbonyl]amino]acetic acid has a molecular weight of 484.94 g/mol, XLogP of 3.54, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(3R)-1-[2-chloro-4-[1-(2-methyliminohydrazinyl)ethenyl]benzoyl]-3-methyl-3,5-dihydro-2H-1,4-benzodiazepine-4-carbonyl]amino]acetic acid is sourced from PubChem (CID 89311456), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).