(2Z)-5-[(2-methylpropan-2-yl)oxycarbonylamino]-2-[(1-tritylimidazol-4-yl)methylidene]pentanoic acid

C33H35N3O4 — CID 71223286

About (2Z)-5-[(2-methylpropan-2-yl)oxycarbonylamino]-2-[(1-tritylimidazol-4-yl)methylidene]pentanoic acid

(2Z)-5-[(2-methylpropan-2-yl)oxycarbonylamino]-2-[(1-tritylimidazol-4-yl)methylidene]pentanoic acid (PubChem CID 71223286) has the molecular formula C33H35N3O4 and a molecular weight of 537.66 g/mol. Its IUPAC name is (2Z)-5-[(2-methylpropan-2-yl)oxycarbonylamino]-2-[(1-tritylimidazol-4-yl)methylidene]pentanoic acid.

Molecular Properties

• Compound Name: (2Z)-5-[(2-methylpropan-2-yl)oxycarbonylamino]-2-[(1-tritylimidazol-4-yl)methylidene]pentanoic acid
• PubChem CID: 71223286
• Molecular Formula: C33H35N3O4
• Molecular Weight: 537.66 g/mol
• Exact Mass: 537.26
• IUPAC Name: (2Z)-5-[(2-methylpropan-2-yl)oxycarbonylamino]-2-[(1-tritylimidazol-4-yl)methylidene]pentanoic acid
• SMILES: CC(C)(C)OC(=O)NCCC/C(=C/c1cn(C(c2ccccc2)(c2ccccc2)c2ccccc2)cn1)C(=O)O
• InChI: InChI=1S/C33H35N3O4/c1-32(2,3)40-31(39)34-21-13-14-25(30(37)38)22-29-23-36(24-35-29)33(26-15-7-4-8-16-26,27-17-9-5-10-18-27)28-19-11-6-12-20-28/h4-12,15-20,22-24H,13-14,21H2,1-3H3,(H,34,39)(H,37,38)/b25-22-
• InChIKey: RBTZVCDPVBSCAI-LVWGJNHUSA-N
• XLogP: 6.50
• TPSA: 93.45 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 10
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	537.66
LogP ≤ 5	6.50
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'triphenyl_methyl-silyl', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2Z)-5-[(2-methylpropan-2-yl)oxycarbonylamino]-2-[(1-tritylimidazol-4-yl)methylidene]pentanoic acid?

The IUPAC name of (2Z)-5-[(2-methylpropan-2-yl)oxycarbonylamino]-2-[(1-tritylimidazol-4-yl)methylidene]pentanoic acid (CID 71223286) is (2Z)-5-[(2-methylpropan-2-yl)oxycarbonylamino]-2-[(1-tritylimidazol-4-yl)methylidene]pentanoic acid.

What is the SMILES notation for (2Z)-5-[(2-methylpropan-2-yl)oxycarbonylamino]-2-[(1-tritylimidazol-4-yl)methylidene]pentanoic acid?

The canonical SMILES for (2Z)-5-[(2-methylpropan-2-yl)oxycarbonylamino]-2-[(1-tritylimidazol-4-yl)methylidene]pentanoic acid is CC(C)(C)OC(=O)NCCC/C(=C/c1cn(C(c2ccccc2)(c2ccccc2)c2ccccc2)cn1)C(=O)O.

What is the InChIKey of (2Z)-5-[(2-methylpropan-2-yl)oxycarbonylamino]-2-[(1-tritylimidazol-4-yl)methylidene]pentanoic acid?

The InChIKey is RBTZVCDPVBSCAI-LVWGJNHUSA-N. The full InChI is InChI=1S/C33H35N3O4/c1-32(2,3)40-31(39)34-21-13-14-25(30(37)38)22-29-23-36(24-35-29)33(26-15-7-4-8-16-26,27-17-9-5-10-18-27)28-19-11-6-12-20-28/h4-12,15-20,22-24H,13-14,21H2,1-3H3,(H,34,39)(H,37,38)/b25-22-.

What are the key properties of (2Z)-5-[(2-methylpropan-2-yl)oxycarbonylamino]-2-[(1-tritylimidazol-4-yl)methylidene]pentanoic acid?

(2Z)-5-[(2-methylpropan-2-yl)oxycarbonylamino]-2-[(1-tritylimidazol-4-yl)methylidene]pentanoic acid has a molecular weight of 537.66 g/mol, XLogP of 6.50, 10 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (2Z)-5-[(2-methylpropan-2-yl)oxycarbonylamino]-2-[(1-tritylimidazol-4-yl)methylidene]pentanoic acid is sourced from PubChem (CID 71223286), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).