methyl (2S)-2-(phenylmethoxycarbonylamino)-3-[[1-[3-[(1-tritylimidazol-2-yl)amino]propyl]indazole-5-carbonyl]amino]propanoate

C45H43N7O5 — CID 59974060

About methyl (2S)-2-(phenylmethoxycarbonylamino)-3-[[1-[3-[(1-tritylimidazol-2-yl)amino]propyl]indazole-5-carbonyl]amino]propanoate

methyl (2S)-2-(phenylmethoxycarbonylamino)-3-[[1-[3-[(1-tritylimidazol-2-yl)amino]propyl]indazole-5-carbonyl]amino]propanoate (PubChem CID 59974060) has the molecular formula C45H43N7O5 and a molecular weight of 761.88 g/mol. Its IUPAC name is methyl (2S)-2-(phenylmethoxycarbonylamino)-3-[[1-[3-[(1-tritylimidazol-2-yl)amino]propyl]indazole-5-carbonyl]amino]propanoate.

Molecular Properties

• Compound Name: methyl (2S)-2-(phenylmethoxycarbonylamino)-3-[[1-[3-[(1-tritylimidazol-2-yl)amino]propyl]indazole-5-carbonyl]amino]propanoate
• PubChem CID: 59974060
• Molecular Formula: C45H43N7O5
• Molecular Weight: 761.88 g/mol
• Exact Mass: 761.33
• IUPAC Name: methyl (2S)-2-(phenylmethoxycarbonylamino)-3-[[1-[3-[(1-tritylimidazol-2-yl)amino]propyl]indazole-5-carbonyl]amino]propanoate
• SMILES: COC(=O)[C@H](CNC(=O)c1ccc2c(cnn2CCCNc2nccn2C(c2ccccc2)(c2ccccc2)c2ccccc2)c1)NC(=O)OCc1ccccc1
• InChI: InChI=1S/C45H43N7O5/c1-56-42(54)39(50-44(55)57-32-33-15-6-2-7-16-33)31-48-41(53)34-23-24-40-35(29-34)30-49-52(40)27-14-25-46-43-47-26-28-51(43)45(36-17-8-3-9-18-36,37-19-10-4-11-20-37)38-21-12-5-13-22-38/h2-13,15-24,26,28-30,39H,14,25,27,31-32H2,1H3,(H,46,47)(H,48,53)(H,50,55)/t39-/m0/s1
• InChIKey: BXDQWXYEBSDTPS-KDXMTYKHSA-N
• XLogP: 6.77
• TPSA: 141.40 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 10
• Rotatable Bonds: 16
• Heavy Atoms: 57
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	761.88
LogP ≤ 5	6.77
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of methyl (2S)-2-(phenylmethoxycarbonylamino)-3-[[1-[3-[(1-tritylimidazol-2-yl)amino]propyl]indazole-5-carbonyl]amino]propanoate?

The IUPAC name of methyl (2S)-2-(phenylmethoxycarbonylamino)-3-[[1-[3-[(1-tritylimidazol-2-yl)amino]propyl]indazole-5-carbonyl]amino]propanoate (CID 59974060) is methyl (2S)-2-(phenylmethoxycarbonylamino)-3-[[1-[3-[(1-tritylimidazol-2-yl)amino]propyl]indazole-5-carbonyl]amino]propanoate.

What is the SMILES notation for methyl (2S)-2-(phenylmethoxycarbonylamino)-3-[[1-[3-[(1-tritylimidazol-2-yl)amino]propyl]indazole-5-carbonyl]amino]propanoate?

The canonical SMILES for methyl (2S)-2-(phenylmethoxycarbonylamino)-3-[[1-[3-[(1-tritylimidazol-2-yl)amino]propyl]indazole-5-carbonyl]amino]propanoate is COC(=O)[C@H](CNC(=O)c1ccc2c(cnn2CCCNc2nccn2C(c2ccccc2)(c2ccccc2)c2ccccc2)c1)NC(=O)OCc1ccccc1.

What is the InChIKey of methyl (2S)-2-(phenylmethoxycarbonylamino)-3-[[1-[3-[(1-tritylimidazol-2-yl)amino]propyl]indazole-5-carbonyl]amino]propanoate?

The InChIKey is BXDQWXYEBSDTPS-KDXMTYKHSA-N. The full InChI is InChI=1S/C45H43N7O5/c1-56-42(54)39(50-44(55)57-32-33-15-6-2-7-16-33)31-48-41(53)34-23-24-40-35(29-34)30-49-52(40)27-14-25-46-43-47-26-28-51(43)45(36-17-8-3-9-18-36,37-19-10-4-11-20-37)38-21-12-5-13-22-38/h2-13,15-24,26,28-30,39H,14,25,27,31-32H2,1H3,(H,46,47)(H,48,53)(H,50,55)/t39-/m0/s1.

What are the key properties of methyl (2S)-2-(phenylmethoxycarbonylamino)-3-[[1-[3-[(1-tritylimidazol-2-yl)amino]propyl]indazole-5-carbonyl]amino]propanoate?

methyl (2S)-2-(phenylmethoxycarbonylamino)-3-[[1-[3-[(1-tritylimidazol-2-yl)amino]propyl]indazole-5-carbonyl]amino]propanoate has a molecular weight of 761.88 g/mol, XLogP of 6.77, 16 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for methyl (2S)-2-(phenylmethoxycarbonylamino)-3-[[1-[3-[(1-tritylimidazol-2-yl)amino]propyl]indazole-5-carbonyl]amino]propanoate is sourced from PubChem (CID 59974060), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).