2-[(4-methylphenyl)methyl-[(2S)-2-(phenylmethoxycarbonylamino)-3-(1-tritylimidazol-4-yl)propanoyl]amino]acetic acid

C43H40N4O5 — CID 54068239

About 2-[(4-methylphenyl)methyl-[(2S)-2-(phenylmethoxycarbonylamino)-3-(1-tritylimidazol-4-yl)propanoyl]amino]acetic acid

2-[(4-methylphenyl)methyl-[(2S)-2-(phenylmethoxycarbonylamino)-3-(1-tritylimidazol-4-yl)propanoyl]amino]acetic acid (PubChem CID 54068239) has the molecular formula C43H40N4O5 and a molecular weight of 692.82 g/mol. Its IUPAC name is 2-[(4-methylphenyl)methyl-[(2S)-2-(phenylmethoxycarbonylamino)-3-(1-tritylimidazol-4-yl)propanoyl]amino]acetic acid.

Molecular Properties

• Compound Name: 2-[(4-methylphenyl)methyl-[(2S)-2-(phenylmethoxycarbonylamino)-3-(1-tritylimidazol-4-yl)propanoyl]amino]acetic acid
• PubChem CID: 54068239
• Molecular Formula: C43H40N4O5
• Molecular Weight: 692.82 g/mol
• Exact Mass: 692.30
• IUPAC Name: 2-[(4-methylphenyl)methyl-[(2S)-2-(phenylmethoxycarbonylamino)-3-(1-tritylimidazol-4-yl)propanoyl]amino]acetic acid
• SMILES: Cc1ccc(CN(CC(=O)O)C(=O)[C@H](Cc2cn(C(c3ccccc3)(c3ccccc3)c3ccccc3)cn2)NC(=O)OCc2ccccc2)cc1
• InChI: InChI=1S/C43H40N4O5/c1-32-22-24-33(25-23-32)27-46(29-40(48)49)41(50)39(45-42(51)52-30-34-14-6-2-7-15-34)26-38-28-47(31-44-38)43(35-16-8-3-9-17-35,36-18-10-4-11-19-36)37-20-12-5-13-21-37/h2-25,28,31,39H,26-27,29-30H2,1H3,(H,45,51)(H,48,49)/t39-/m0/s1
• InChIKey: MEOFVNOKULFXGN-KDXMTYKHSA-N
• XLogP: 6.98
• TPSA: 113.76 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 14
• Heavy Atoms: 52
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	692.82
LogP ≤ 5	6.98
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[(4-methylphenyl)methyl-[(2S)-2-(phenylmethoxycarbonylamino)-3-(1-tritylimidazol-4-yl)propanoyl]amino]acetic acid?

The IUPAC name of 2-[(4-methylphenyl)methyl-[(2S)-2-(phenylmethoxycarbonylamino)-3-(1-tritylimidazol-4-yl)propanoyl]amino]acetic acid (CID 54068239) is 2-[(4-methylphenyl)methyl-[(2S)-2-(phenylmethoxycarbonylamino)-3-(1-tritylimidazol-4-yl)propanoyl]amino]acetic acid.

What is the SMILES notation for 2-[(4-methylphenyl)methyl-[(2S)-2-(phenylmethoxycarbonylamino)-3-(1-tritylimidazol-4-yl)propanoyl]amino]acetic acid?

The canonical SMILES for 2-[(4-methylphenyl)methyl-[(2S)-2-(phenylmethoxycarbonylamino)-3-(1-tritylimidazol-4-yl)propanoyl]amino]acetic acid is Cc1ccc(CN(CC(=O)O)C(=O)[C@H](Cc2cn(C(c3ccccc3)(c3ccccc3)c3ccccc3)cn2)NC(=O)OCc2ccccc2)cc1.

What is the InChIKey of 2-[(4-methylphenyl)methyl-[(2S)-2-(phenylmethoxycarbonylamino)-3-(1-tritylimidazol-4-yl)propanoyl]amino]acetic acid?

The InChIKey is MEOFVNOKULFXGN-KDXMTYKHSA-N. The full InChI is InChI=1S/C43H40N4O5/c1-32-22-24-33(25-23-32)27-46(29-40(48)49)41(50)39(45-42(51)52-30-34-14-6-2-7-15-34)26-38-28-47(31-44-38)43(35-16-8-3-9-17-35,36-18-10-4-11-19-36)37-20-12-5-13-21-37/h2-25,28,31,39H,26-27,29-30H2,1H3,(H,45,51)(H,48,49)/t39-/m0/s1.

What are the key properties of 2-[(4-methylphenyl)methyl-[(2S)-2-(phenylmethoxycarbonylamino)-3-(1-tritylimidazol-4-yl)propanoyl]amino]acetic acid?

2-[(4-methylphenyl)methyl-[(2S)-2-(phenylmethoxycarbonylamino)-3-(1-tritylimidazol-4-yl)propanoyl]amino]acetic acid has a molecular weight of 692.82 g/mol, XLogP of 6.98, 14 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(4-methylphenyl)methyl-[(2S)-2-(phenylmethoxycarbonylamino)-3-(1-tritylimidazol-4-yl)propanoyl]amino]acetic acid is sourced from PubChem (CID 54068239), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).