2-[4-[3-[[2-[5-cyclohexyl-1-(3,3-dimethyl-2-oxobutyl)-2-oxo-1,3,4-benzotriazepin-3-yl]acetyl]amino]phenyl]imidazol-1-yl]acetic acid;hydrochloride

C33H39ClN6O5 — CID 16733644

About 2-[4-[3-[[2-[5-cyclohexyl-1-(3,3-dimethyl-2-oxobutyl)-2-oxo-1,3,4-benzotriazepin-3-yl]acetyl]amino]phenyl]imidazol-1-yl]acetic acid;hydrochloride

2-[4-[3-[[2-[5-cyclohexyl-1-(3,3-dimethyl-2-oxobutyl)-2-oxo-1,3,4-benzotriazepin-3-yl]acetyl]amino]phenyl]imidazol-1-yl]acetic acid;hydrochloride (PubChem CID 16733644) has the molecular formula C33H39ClN6O5 and a molecular weight of 635.17 g/mol. Its IUPAC name is 2-[4-[3-[[2-[5-cyclohexyl-1-(3,3-dimethyl-2-oxobutyl)-2-oxo-1,3,4-benzotriazepin-3-yl]acetyl]amino]phenyl]imidazol-1-yl]acetic acid;hydrochloride.

Molecular Properties

• Compound Name: 2-[4-[3-[[2-[5-cyclohexyl-1-(3,3-dimethyl-2-oxobutyl)-2-oxo-1,3,4-benzotriazepin-3-yl]acetyl]amino]phenyl]imidazol-1-yl]acetic acid;hydrochloride
• PubChem CID: 16733644
• Molecular Formula: C33H39ClN6O5
• Molecular Weight: 635.17 g/mol
• Exact Mass: 634.27
• IUPAC Name: 2-[4-[3-[[2-[5-cyclohexyl-1-(3,3-dimethyl-2-oxobutyl)-2-oxo-1,3,4-benzotriazepin-3-yl]acetyl]amino]phenyl]imidazol-1-yl]acetic acid;hydrochloride
• SMILES: CC(C)(C)C(=O)CN1C(=O)N(CC(=O)Nc2cccc(-c3cn(CC(=O)O)cn3)c2)N=C(C2CCCCC2)c2ccccc21.Cl
• InChI: InChI=1S/C33H38N6O5.ClH/c1-33(2,3)28(40)18-38-27-15-8-7-14-25(27)31(22-10-5-4-6-11-22)36-39(32(38)44)19-29(41)35-24-13-9-12-23(16-24)26-17-37(21-34-26)20-30(42)43;/h7-9,12-17,21-22H,4-6,10-11,18-20H2,1-3H3,(H,35,41)(H,42,43);1H
• InChIKey: ZPXGCUDEXQNDBK-UHFFFAOYSA-N
• XLogP: 5.84
• TPSA: 137.20 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	635.17
LogP ≤ 5	5.84
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 2-[4-[3-[[2-[5-cyclohexyl-1-(3,3-dimethyl-2-oxobutyl)-2-oxo-1,3,4-benzotriazepin-3-yl]acetyl]amino]phenyl]imidazol-1-yl]acetic acid;hydrochloride?

The IUPAC name of 2-[4-[3-[[2-[5-cyclohexyl-1-(3,3-dimethyl-2-oxobutyl)-2-oxo-1,3,4-benzotriazepin-3-yl]acetyl]amino]phenyl]imidazol-1-yl]acetic acid;hydrochloride (CID 16733644) is 2-[4-[3-[[2-[5-cyclohexyl-1-(3,3-dimethyl-2-oxobutyl)-2-oxo-1,3,4-benzotriazepin-3-yl]acetyl]amino]phenyl]imidazol-1-yl]acetic acid;hydrochloride.

What is the SMILES notation for 2-[4-[3-[[2-[5-cyclohexyl-1-(3,3-dimethyl-2-oxobutyl)-2-oxo-1,3,4-benzotriazepin-3-yl]acetyl]amino]phenyl]imidazol-1-yl]acetic acid;hydrochloride?

The canonical SMILES for 2-[4-[3-[[2-[5-cyclohexyl-1-(3,3-dimethyl-2-oxobutyl)-2-oxo-1,3,4-benzotriazepin-3-yl]acetyl]amino]phenyl]imidazol-1-yl]acetic acid;hydrochloride is CC(C)(C)C(=O)CN1C(=O)N(CC(=O)Nc2cccc(-c3cn(CC(=O)O)cn3)c2)N=C(C2CCCCC2)c2ccccc21.Cl.

What is the InChIKey of 2-[4-[3-[[2-[5-cyclohexyl-1-(3,3-dimethyl-2-oxobutyl)-2-oxo-1,3,4-benzotriazepin-3-yl]acetyl]amino]phenyl]imidazol-1-yl]acetic acid;hydrochloride?

The InChIKey is ZPXGCUDEXQNDBK-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H38N6O5.ClH/c1-33(2,3)28(40)18-38-27-15-8-7-14-25(27)31(22-10-5-4-6-11-22)36-39(32(38)44)19-29(41)35-24-13-9-12-23(16-24)26-17-37(21-34-26)20-30(42)43;/h7-9,12-17,21-22H,4-6,10-11,18-20H2,1-3H3,(H,35,41)(H,42,43);1H.

What are the key properties of 2-[4-[3-[[2-[5-cyclohexyl-1-(3,3-dimethyl-2-oxobutyl)-2-oxo-1,3,4-benzotriazepin-3-yl]acetyl]amino]phenyl]imidazol-1-yl]acetic acid;hydrochloride?

2-[4-[3-[[2-[5-cyclohexyl-1-(3,3-dimethyl-2-oxobutyl)-2-oxo-1,3,4-benzotriazepin-3-yl]acetyl]amino]phenyl]imidazol-1-yl]acetic acid;hydrochloride has a molecular weight of 635.17 g/mol, XLogP of 5.84, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-[3-[[2-[5-cyclohexyl-1-(3,3-dimethyl-2-oxobutyl)-2-oxo-1,3,4-benzotriazepin-3-yl]acetyl]amino]phenyl]imidazol-1-yl]acetic acid;hydrochloride is sourced from PubChem (CID 16733644), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).