[7-chloro-1-[2-methoxy-4-[(2-methylbenzoyl)amino]benzoyl]-2,3,4,5-tetrahydro-1-benzazepin-5-yl] (2S)-2,6-diaminohexanoate;dihydrochloride

C32H39Cl3N4O5 — CID 70058807

About [7-chloro-1-[2-methoxy-4-[(2-methylbenzoyl)amino]benzoyl]-2,3,4,5-tetrahydro-1-benzazepin-5-yl] (2S)-2,6-diaminohexanoate;dihydrochloride

[7-chloro-1-[2-methoxy-4-[(2-methylbenzoyl)amino]benzoyl]-2,3,4,5-tetrahydro-1-benzazepin-5-yl] (2S)-2,6-diaminohexanoate;dihydrochloride (PubChem CID 70058807) has the molecular formula C32H39Cl3N4O5 and a molecular weight of 666.05 g/mol. Its IUPAC name is [7-chloro-1-[2-methoxy-4-[(2-methylbenzoyl)amino]benzoyl]-2,3,4,5-tetrahydro-1-benzazepin-5-yl] (2S)-2,6-diaminohexanoate;dihydrochloride.

Molecular Properties

• Compound Name: [7-chloro-1-[2-methoxy-4-[(2-methylbenzoyl)amino]benzoyl]-2,3,4,5-tetrahydro-1-benzazepin-5-yl] (2S)-2,6-diaminohexanoate;dihydrochloride
• PubChem CID: 70058807
• Molecular Formula: C32H39Cl3N4O5
• Molecular Weight: 666.05 g/mol
• Exact Mass: 664.20
• IUPAC Name: [7-chloro-1-[2-methoxy-4-[(2-methylbenzoyl)amino]benzoyl]-2,3,4,5-tetrahydro-1-benzazepin-5-yl] (2S)-2,6-diaminohexanoate;dihydrochloride
• SMILES: COc1cc(NC(=O)c2ccccc2C)ccc1C(=O)N1CCCC(OC(=O)[C@@H](N)CCCCN)c2cc(Cl)ccc21.Cl.Cl
• InChI: InChI=1S/C32H37ClN4O5.2ClH/c1-20-8-3-4-9-23(20)30(38)36-22-13-14-24(29(19-22)41-2)31(39)37-17-7-11-28(25-18-21(33)12-15-27(25)37)42-32(40)26(35)10-5-6-16-34;;/h3-4,8-9,12-15,18-19,26,28H,5-7,10-11,16-17,34-35H2,1-2H3,(H,36,38);2*1H/t26-,28?;;/m0../s1
• InChIKey: KMIZCWFNBZSHMQ-IOYJZATOSA-N
• XLogP: 6.23
• TPSA: 136.98 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 10
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	666.05
LogP ≤ 5	6.23
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [7-chloro-1-[2-methoxy-4-[(2-methylbenzoyl)amino]benzoyl]-2,3,4,5-tetrahydro-1-benzazepin-5-yl] (2S)-2,6-diaminohexanoate;dihydrochloride?

The IUPAC name of [7-chloro-1-[2-methoxy-4-[(2-methylbenzoyl)amino]benzoyl]-2,3,4,5-tetrahydro-1-benzazepin-5-yl] (2S)-2,6-diaminohexanoate;dihydrochloride (CID 70058807) is [7-chloro-1-[2-methoxy-4-[(2-methylbenzoyl)amino]benzoyl]-2,3,4,5-tetrahydro-1-benzazepin-5-yl] (2S)-2,6-diaminohexanoate;dihydrochloride.

What is the SMILES notation for [7-chloro-1-[2-methoxy-4-[(2-methylbenzoyl)amino]benzoyl]-2,3,4,5-tetrahydro-1-benzazepin-5-yl] (2S)-2,6-diaminohexanoate;dihydrochloride?

The canonical SMILES for [7-chloro-1-[2-methoxy-4-[(2-methylbenzoyl)amino]benzoyl]-2,3,4,5-tetrahydro-1-benzazepin-5-yl] (2S)-2,6-diaminohexanoate;dihydrochloride is COc1cc(NC(=O)c2ccccc2C)ccc1C(=O)N1CCCC(OC(=O)[C@@H](N)CCCCN)c2cc(Cl)ccc21.Cl.Cl.

What is the InChIKey of [7-chloro-1-[2-methoxy-4-[(2-methylbenzoyl)amino]benzoyl]-2,3,4,5-tetrahydro-1-benzazepin-5-yl] (2S)-2,6-diaminohexanoate;dihydrochloride?

The InChIKey is KMIZCWFNBZSHMQ-IOYJZATOSA-N. The full InChI is InChI=1S/C32H37ClN4O5.2ClH/c1-20-8-3-4-9-23(20)30(38)36-22-13-14-24(29(19-22)41-2)31(39)37-17-7-11-28(25-18-21(33)12-15-27(25)37)42-32(40)26(35)10-5-6-16-34;;/h3-4,8-9,12-15,18-19,26,28H,5-7,10-11,16-17,34-35H2,1-2H3,(H,36,38);2*1H/t26-,28?;;/m0../s1.

What are the key properties of [7-chloro-1-[2-methoxy-4-[(2-methylbenzoyl)amino]benzoyl]-2,3,4,5-tetrahydro-1-benzazepin-5-yl] (2S)-2,6-diaminohexanoate;dihydrochloride?

[7-chloro-1-[2-methoxy-4-[(2-methylbenzoyl)amino]benzoyl]-2,3,4,5-tetrahydro-1-benzazepin-5-yl] (2S)-2,6-diaminohexanoate;dihydrochloride has a molecular weight of 666.05 g/mol, XLogP of 6.23, 10 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for [7-chloro-1-[2-methoxy-4-[(2-methylbenzoyl)amino]benzoyl]-2,3,4,5-tetrahydro-1-benzazepin-5-yl] (2S)-2,6-diaminohexanoate;dihydrochloride is sourced from PubChem (CID 70058807), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).