methyl (2S)-2-[[(2S)-3-methyl-2-(4-methyl-N-[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]anilino)butanoyl]amino]-3-(1-tritylimidazol-4-yl)propanoate

C46H53N5O6 — CID 164680629

About methyl (2S)-2-[[(2S)-3-methyl-2-(4-methyl-N-[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]anilino)butanoyl]amino]-3-(1-tritylimidazol-4-yl)propanoate

methyl (2S)-2-[[(2S)-3-methyl-2-(4-methyl-N-[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]anilino)butanoyl]amino]-3-(1-tritylimidazol-4-yl)propanoate (PubChem CID 164680629) has the molecular formula C46H53N5O6 and a molecular weight of 771.96 g/mol. Its IUPAC name is methyl (2S)-2-[[(2S)-3-methyl-2-(4-methyl-N-[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]anilino)butanoyl]amino]-3-(1-tritylimidazol-4-yl)propanoate.

Molecular Properties

• Compound Name: methyl (2S)-2-[[(2S)-3-methyl-2-(4-methyl-N-[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]anilino)butanoyl]amino]-3-(1-tritylimidazol-4-yl)propanoate
• PubChem CID: 164680629
• Molecular Formula: C46H53N5O6
• Molecular Weight: 771.96 g/mol
• Exact Mass: 771.40
• IUPAC Name: methyl (2S)-2-[[(2S)-3-methyl-2-(4-methyl-N-[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]anilino)butanoyl]amino]-3-(1-tritylimidazol-4-yl)propanoate
• SMILES: COC(=O)[C@H](Cc1cn(C(c2ccccc2)(c2ccccc2)c2ccccc2)cn1)NC(=O)[C@H](C(C)C)N(C(=O)[C@H](C)NC(=O)OC(C)(C)C)c1ccc(C)cc1
• InChI: InChI=1S/C46H53N5O6/c1-31(2)40(51(38-26-24-32(3)25-27-38)42(53)33(4)48-44(55)57-45(5,6)7)41(52)49-39(43(54)56-8)28-37-29-50(30-47-37)46(34-18-12-9-13-19-34,35-20-14-10-15-21-35)36-22-16-11-17-23-36/h9-27,29-31,33,39-40H,28H2,1-8H3,(H,48,55)(H,49,52)/t33-,39-,40-/m0/s1
• InChIKey: XWNUYELLHWAAQT-IIYGVWAWSA-N
• XLogP: 7.20
• TPSA: 131.86 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 14
• Heavy Atoms: 57
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	771.96
LogP ≤ 5	7.20
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of methyl (2S)-2-[[(2S)-3-methyl-2-(4-methyl-N-[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]anilino)butanoyl]amino]-3-(1-tritylimidazol-4-yl)propanoate?

The IUPAC name of methyl (2S)-2-[[(2S)-3-methyl-2-(4-methyl-N-[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]anilino)butanoyl]amino]-3-(1-tritylimidazol-4-yl)propanoate (CID 164680629) is methyl (2S)-2-[[(2S)-3-methyl-2-(4-methyl-N-[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]anilino)butanoyl]amino]-3-(1-tritylimidazol-4-yl)propanoate.

What is the SMILES notation for methyl (2S)-2-[[(2S)-3-methyl-2-(4-methyl-N-[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]anilino)butanoyl]amino]-3-(1-tritylimidazol-4-yl)propanoate?

The canonical SMILES for methyl (2S)-2-[[(2S)-3-methyl-2-(4-methyl-N-[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]anilino)butanoyl]amino]-3-(1-tritylimidazol-4-yl)propanoate is COC(=O)[C@H](Cc1cn(C(c2ccccc2)(c2ccccc2)c2ccccc2)cn1)NC(=O)[C@H](C(C)C)N(C(=O)[C@H](C)NC(=O)OC(C)(C)C)c1ccc(C)cc1.

What is the InChIKey of methyl (2S)-2-[[(2S)-3-methyl-2-(4-methyl-N-[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]anilino)butanoyl]amino]-3-(1-tritylimidazol-4-yl)propanoate?

The InChIKey is XWNUYELLHWAAQT-IIYGVWAWSA-N. The full InChI is InChI=1S/C46H53N5O6/c1-31(2)40(51(38-26-24-32(3)25-27-38)42(53)33(4)48-44(55)57-45(5,6)7)41(52)49-39(43(54)56-8)28-37-29-50(30-47-37)46(34-18-12-9-13-19-34,35-20-14-10-15-21-35)36-22-16-11-17-23-36/h9-27,29-31,33,39-40H,28H2,1-8H3,(H,48,55)(H,49,52)/t33-,39-,40-/m0/s1.

What are the key properties of methyl (2S)-2-[[(2S)-3-methyl-2-(4-methyl-N-[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]anilino)butanoyl]amino]-3-(1-tritylimidazol-4-yl)propanoate?

methyl (2S)-2-[[(2S)-3-methyl-2-(4-methyl-N-[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]anilino)butanoyl]amino]-3-(1-tritylimidazol-4-yl)propanoate has a molecular weight of 771.96 g/mol, XLogP of 7.20, 14 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for methyl (2S)-2-[[(2S)-3-methyl-2-(4-methyl-N-[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]anilino)butanoyl]amino]-3-(1-tritylimidazol-4-yl)propanoate is sourced from PubChem (CID 164680629), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).