3-[1-[[(6R)-6-[(5-chloro-2-methoxyphenyl)methyl]-3-(2,2-dimethylhydrazinyl)-7-oxo-5,6-dihydro-2H-1,4-diazepine-1-carbonyl]amino]propyl]benzoic acid

About 3-[1-[[(6R)-6-[(5-chloro-2-methoxyphenyl)methyl]-3-(2,2-dimethylhydrazinyl)-7-oxo-5,6-dihydro-2H-1,4-diazepine-1-carbonyl]amino]propyl]benzoic acid

3-[1-[[(6R)-6-[(5-chloro-2-methoxyphenyl)methyl]-3-(2,2-dimethylhydrazinyl)-7-oxo-5,6-dihydro-2H-1,4-diazepine-1-carbonyl]amino]propyl]benzoic acid (PubChem CID 70855853) has the molecular formula C26H32ClN5O5 and a molecular weight of 530.03 g/mol. Its IUPAC name is 3-[1-[[(6R)-6-[(5-chloro-2-methoxyphenyl)methyl]-3-(2,2-dimethylhydrazinyl)-7-oxo-5,6-dihydro-2H-1,4-diazepine-1-carbonyl]amino]propyl]benzoic acid.

Molecular Properties

Compound Name	3-[1-[[(6R)-6-[(5-chloro-2-methoxyphenyl)methyl]-3-(2,2-dimethylhydrazinyl)-7-oxo-5,6-dihydro-2H-1,4-diazepine-1-carbonyl]amino]propyl]benzoic acid
PubChem CID	70855853
Molecular Formula	C26H32ClN5O5
Molecular Weight	530.03 g/mol
Exact Mass	529.21
IUPAC Name	3-[1-[[(6R)-6-[(5-chloro-2-methoxyphenyl)methyl]-3-(2,2-dimethylhydrazinyl)-7-oxo-5,6-dihydro-2H-1,4-diazepine-1-carbonyl]amino]propyl]benzoic acid
SMILES	CCC(NC(=O)N1CC(NN(C)C)=NC[C@@H](Cc2cc(Cl)ccc2OC)C1=O)c1cccc(C(=O)O)c1
InChI	InChI=1S/C26H32ClN5O5/c1-5-21(16-7-6-8-17(11-16)25(34)35)29-26(36)32-15-23(30-31(2)3)28-14-19(24(32)33)12-18-13-20(27)9-10-22(18)37-4/h6-11,13,19,21H,5,12,14-15H2,1-4H3,(H,28,30)(H,29,36)(H,34,35)/t19-,21?/m1/s1
InChIKey	JJDXMYHOQTVCFJ-YMBRHYMPSA-N
XLogP	3.37
TPSA	123.57 Å²
H-Bond Donors	3
H-Bond Acceptors	7
Rotatable Bonds	8
Heavy Atoms	37
Complexity	—

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	530.03
LogP ≤ 5	3.37
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Related Compounds

Frequently Asked Questions

What is the IUPAC name of 3-[1-[[(6R)-6-[(5-chloro-2-methoxyphenyl)methyl]-3-(2,2-dimethylhydrazinyl)-7-oxo-5,6-dihydro-2H-1,4-diazepine-1-carbonyl]amino]propyl]benzoic acid?

The IUPAC name of 3-[1-[[(6R)-6-[(5-chloro-2-methoxyphenyl)methyl]-3-(2,2-dimethylhydrazinyl)-7-oxo-5,6-dihydro-2H-1,4-diazepine-1-carbonyl]amino]propyl]benzoic acid (CID 70855853) is 3-[1-[[(6R)-6-[(5-chloro-2-methoxyphenyl)methyl]-3-(2,2-dimethylhydrazinyl)-7-oxo-5,6-dihydro-2H-1,4-diazepine-1-carbonyl]amino]propyl]benzoic acid.

What is the SMILES notation for 3-[1-[[(6R)-6-[(5-chloro-2-methoxyphenyl)methyl]-3-(2,2-dimethylhydrazinyl)-7-oxo-5,6-dihydro-2H-1,4-diazepine-1-carbonyl]amino]propyl]benzoic acid?

The canonical SMILES for 3-[1-[[(6R)-6-[(5-chloro-2-methoxyphenyl)methyl]-3-(2,2-dimethylhydrazinyl)-7-oxo-5,6-dihydro-2H-1,4-diazepine-1-carbonyl]amino]propyl]benzoic acid is CCC(NC(=O)N1CC(NN(C)C)=NC[C@@H](Cc2cc(Cl)ccc2OC)C1=O)c1cccc(C(=O)O)c1.

What is the InChIKey of 3-[1-[[(6R)-6-[(5-chloro-2-methoxyphenyl)methyl]-3-(2,2-dimethylhydrazinyl)-7-oxo-5,6-dihydro-2H-1,4-diazepine-1-carbonyl]amino]propyl]benzoic acid?

The InChIKey is JJDXMYHOQTVCFJ-YMBRHYMPSA-N. The full InChI is InChI=1S/C26H32ClN5O5/c1-5-21(16-7-6-8-17(11-16)25(34)35)29-26(36)32-15-23(30-31(2)3)28-14-19(24(32)33)12-18-13-20(27)9-10-22(18)37-4/h6-11,13,19,21H,5,12,14-15H2,1-4H3,(H,28,30)(H,29,36)(H,34,35)/t19-,21?/m1/s1.

What are the key properties of 3-[1-[[(6R)-6-[(5-chloro-2-methoxyphenyl)methyl]-3-(2,2-dimethylhydrazinyl)-7-oxo-5,6-dihydro-2H-1,4-diazepine-1-carbonyl]amino]propyl]benzoic acid?

3-[1-[[(6R)-6-[(5-chloro-2-methoxyphenyl)methyl]-3-(2,2-dimethylhydrazinyl)-7-oxo-5,6-dihydro-2H-1,4-diazepine-1-carbonyl]amino]propyl]benzoic acid has a molecular weight of 530.03 g/mol, XLogP of 3.37, 8 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[1-[[(6R)-6-[(5-chloro-2-methoxyphenyl)methyl]-3-(2,2-dimethylhydrazinyl)-7-oxo-5,6-dihydro-2H-1,4-diazepine-1-carbonyl]amino]propyl]benzoic acid is sourced from PubChem (CID 70855853), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).