acetic acid;[4-[2-[1-[4-[5-chloro-2-(diaminomethylideneamino)phenyl]-2-oxo-1-pyridinyl]-2-phenylethyl]-1H-imidazol-5-yl]phenyl]-methylcarbamic acid

C33H32ClN7O5 — CID 118106083

About acetic acid;[4-[2-[1-[4-[5-chloro-2-(diaminomethylideneamino)phenyl]-2-oxo-1-pyridinyl]-2-phenylethyl]-1H-imidazol-5-yl]phenyl]-methylcarbamic acid

acetic acid;[4-[2-[1-[4-[5-chloro-2-(diaminomethylideneamino)phenyl]-2-oxo-1-pyridinyl]-2-phenylethyl]-1H-imidazol-5-yl]phenyl]-methylcarbamic acid (PubChem CID 118106083) has the molecular formula C33H32ClN7O5 and a molecular weight of 642.12 g/mol. Its IUPAC name is acetic acid;[4-[2-[1-[4-[5-chloro-2-(diaminomethylideneamino)phenyl]-2-oxo-1-pyridinyl]-2-phenylethyl]-1H-imidazol-5-yl]phenyl]-methylcarbamic acid.

Molecular Properties

• Compound Name: acetic acid;[4-[2-[1-[4-[5-chloro-2-(diaminomethylideneamino)phenyl]-2-oxo-1-pyridinyl]-2-phenylethyl]-1H-imidazol-5-yl]phenyl]-methylcarbamic acid
• PubChem CID: 118106083
• Molecular Formula: C33H32ClN7O5
• Molecular Weight: 642.12 g/mol
• Exact Mass: 641.22
• IUPAC Name: acetic acid;[4-[2-[1-[4-[5-chloro-2-(diaminomethylideneamino)phenyl]-2-oxo-1-pyridinyl]-2-phenylethyl]-1H-imidazol-5-yl]phenyl]-methylcarbamic acid
• SMILES: CC(=O)O.CN(C(=O)O)c1ccc(-c2cnc(C(Cc3ccccc3)n3ccc(-c4cc(Cl)ccc4N=C(N)N)cc3=O)[nH]2)cc1
• InChI: InChI=1S/C31H28ClN7O3.C2H4O2/c1-38(31(41)42)23-10-7-20(8-11-23)26-18-35-29(36-26)27(15-19-5-3-2-4-6-19)39-14-13-21(16-28(39)40)24-17-22(32)9-12-25(24)37-30(33)34;1-2(3)4/h2-14,16-18,27H,15H2,1H3,(H,35,36)(H,41,42)(H4,33,34,37);1H3,(H,3,4)
• InChIKey: YZSFHUNXASBDDR-UHFFFAOYSA-N
• XLogP: 5.50
• TPSA: 192.92 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	642.12
LogP ≤ 5	5.50
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of acetic acid;[4-[2-[1-[4-[5-chloro-2-(diaminomethylideneamino)phenyl]-2-oxo-1-pyridinyl]-2-phenylethyl]-1H-imidazol-5-yl]phenyl]-methylcarbamic acid?

The IUPAC name of acetic acid;[4-[2-[1-[4-[5-chloro-2-(diaminomethylideneamino)phenyl]-2-oxo-1-pyridinyl]-2-phenylethyl]-1H-imidazol-5-yl]phenyl]-methylcarbamic acid (CID 118106083) is acetic acid;[4-[2-[1-[4-[5-chloro-2-(diaminomethylideneamino)phenyl]-2-oxo-1-pyridinyl]-2-phenylethyl]-1H-imidazol-5-yl]phenyl]-methylcarbamic acid.

What is the SMILES notation for acetic acid;[4-[2-[1-[4-[5-chloro-2-(diaminomethylideneamino)phenyl]-2-oxo-1-pyridinyl]-2-phenylethyl]-1H-imidazol-5-yl]phenyl]-methylcarbamic acid?

The canonical SMILES for acetic acid;[4-[2-[1-[4-[5-chloro-2-(diaminomethylideneamino)phenyl]-2-oxo-1-pyridinyl]-2-phenylethyl]-1H-imidazol-5-yl]phenyl]-methylcarbamic acid is CC(=O)O.CN(C(=O)O)c1ccc(-c2cnc(C(Cc3ccccc3)n3ccc(-c4cc(Cl)ccc4N=C(N)N)cc3=O)[nH]2)cc1.

What is the InChIKey of acetic acid;[4-[2-[1-[4-[5-chloro-2-(diaminomethylideneamino)phenyl]-2-oxo-1-pyridinyl]-2-phenylethyl]-1H-imidazol-5-yl]phenyl]-methylcarbamic acid?

The InChIKey is YZSFHUNXASBDDR-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H28ClN7O3.C2H4O2/c1-38(31(41)42)23-10-7-20(8-11-23)26-18-35-29(36-26)27(15-19-5-3-2-4-6-19)39-14-13-21(16-28(39)40)24-17-22(32)9-12-25(24)37-30(33)34;1-2(3)4/h2-14,16-18,27H,15H2,1H3,(H,35,36)(H,41,42)(H4,33,34,37);1H3,(H,3,4).

What are the key properties of acetic acid;[4-[2-[1-[4-[5-chloro-2-(diaminomethylideneamino)phenyl]-2-oxo-1-pyridinyl]-2-phenylethyl]-1H-imidazol-5-yl]phenyl]-methylcarbamic acid?

acetic acid;[4-[2-[1-[4-[5-chloro-2-(diaminomethylideneamino)phenyl]-2-oxo-1-pyridinyl]-2-phenylethyl]-1H-imidazol-5-yl]phenyl]-methylcarbamic acid has a molecular weight of 642.12 g/mol, XLogP of 5.50, 8 rotatable bonds, 5 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for acetic acid;[4-[2-[1-[4-[5-chloro-2-(diaminomethylideneamino)phenyl]-2-oxo-1-pyridinyl]-2-phenylethyl]-1H-imidazol-5-yl]phenyl]-methylcarbamic acid is sourced from PubChem (CID 118106083), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).