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

C33H38N6O5 — CID 16733645

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

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 (PubChem CID 16733645) has the molecular formula C33H38N6O5 and a molecular weight of 598.70 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.

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
• PubChem CID: 16733645
• Molecular Formula: C33H38N6O5
• Molecular Weight: 598.70 g/mol
• Exact Mass: 598.29
• 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
• SMILES: CC(C)(C)C(=O)CN1C(=O)N(CC(=O)Nc2cccc(-c3cn(CC(=O)O)cn3)c2)N=C(C2CCCCC2)c2ccccc21
• InChI: InChI=1S/C33H38N6O5/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)
• InChIKey: PXWPRICQSRGHSM-UHFFFAOYSA-N
• XLogP: 5.41
• TPSA: 137.20 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	598.70
LogP ≤ 5	5.41
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?

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 (CID 16733645) 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.

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?

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 is CC(C)(C)C(=O)CN1C(=O)N(CC(=O)Nc2cccc(-c3cn(CC(=O)O)cn3)c2)N=C(C2CCCCC2)c2ccccc21.

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?

The InChIKey is PXWPRICQSRGHSM-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H38N6O5/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).

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?

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 has a molecular weight of 598.70 g/mol, XLogP of 5.41, 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 is sourced from PubChem (CID 16733645), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).