methyl (2S,3R)-2-[[6-amino-2-[[[(2S)-3-amino-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxopropyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]-5-methylpyrimidine-4-carbonyl]amino]-3-hydroxy-3-(1-tritylimidazol-4-yl)propanoate

C46H55N9O9 — CID 11766177

About methyl (2S,3R)-2-[[6-amino-2-[[[(2S)-3-amino-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxopropyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]-5-methylpyrimidine-4-carbonyl]amino]-3-hydroxy-3-(1-tritylimidazol-4-yl)propanoate

methyl (2S,3R)-2-[[6-amino-2-[[[(2S)-3-amino-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxopropyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]-5-methylpyrimidine-4-carbonyl]amino]-3-hydroxy-3-(1-tritylimidazol-4-yl)propanoate (PubChem CID 11766177) has the molecular formula C46H55N9O9 and a molecular weight of 878.00 g/mol. Its IUPAC name is methyl (2S,3R)-2-[[6-amino-2-[[[(2S)-3-amino-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxopropyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]-5-methylpyrimidine-4-carbonyl]amino]-3-hydroxy-3-(1-tritylimidazol-4-yl)propanoate.

Molecular Properties

• Compound Name: methyl (2S,3R)-2-[[6-amino-2-[[[(2S)-3-amino-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxopropyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]-5-methylpyrimidine-4-carbonyl]amino]-3-hydroxy-3-(1-tritylimidazol-4-yl)propanoate
• PubChem CID: 11766177
• Molecular Formula: C46H55N9O9
• Molecular Weight: 878.00 g/mol
• Exact Mass: 877.41
• IUPAC Name: methyl (2S,3R)-2-[[6-amino-2-[[[(2S)-3-amino-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxopropyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]-5-methylpyrimidine-4-carbonyl]amino]-3-hydroxy-3-(1-tritylimidazol-4-yl)propanoate
• SMILES: COC(=O)[C@@H](NC(=O)c1nc(CN(C[C@H](NC(=O)OC(C)(C)C)C(N)=O)C(=O)OC(C)(C)C)nc(N)c1C)[C@@H](O)c1cn(C(c2ccccc2)(c2ccccc2)c2ccccc2)cn1
• InChI: InChI=1S/C46H55N9O9/c1-28-35(51-34(52-38(28)47)26-54(43(61)64-45(5,6)7)24-33(39(48)57)50-42(60)63-44(2,3)4)40(58)53-36(41(59)62-8)37(56)32-25-55(27-49-32)46(29-18-12-9-13-19-29,30-20-14-10-15-21-30)31-22-16-11-17-23-31/h9-23,25,27,33,36-37,56H,24,26H2,1-8H3,(H2,48,57)(H,50,60)(H,53,58)(H2,47,51,52)/t33-,36-,37-/m0/s1
• InChIKey: SGLJSGAEXJMHMP-WOFUPGFCSA-N
• XLogP: 4.52
• TPSA: 256.21 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 14
• Rotatable Bonds: 15
• Heavy Atoms: 64
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	878.00
LogP ≤ 5	4.52
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	14

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'triphenyl_methyl-silyl', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of methyl (2S,3R)-2-[[6-amino-2-[[[(2S)-3-amino-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxopropyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]-5-methylpyrimidine-4-carbonyl]amino]-3-hydroxy-3-(1-tritylimidazol-4-yl)propanoate?

The IUPAC name of methyl (2S,3R)-2-[[6-amino-2-[[[(2S)-3-amino-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxopropyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]-5-methylpyrimidine-4-carbonyl]amino]-3-hydroxy-3-(1-tritylimidazol-4-yl)propanoate (CID 11766177) is methyl (2S,3R)-2-[[6-amino-2-[[[(2S)-3-amino-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxopropyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]-5-methylpyrimidine-4-carbonyl]amino]-3-hydroxy-3-(1-tritylimidazol-4-yl)propanoate.

What is the SMILES notation for methyl (2S,3R)-2-[[6-amino-2-[[[(2S)-3-amino-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxopropyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]-5-methylpyrimidine-4-carbonyl]amino]-3-hydroxy-3-(1-tritylimidazol-4-yl)propanoate?

The canonical SMILES for methyl (2S,3R)-2-[[6-amino-2-[[[(2S)-3-amino-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxopropyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]-5-methylpyrimidine-4-carbonyl]amino]-3-hydroxy-3-(1-tritylimidazol-4-yl)propanoate is COC(=O)[C@@H](NC(=O)c1nc(CN(C[C@H](NC(=O)OC(C)(C)C)C(N)=O)C(=O)OC(C)(C)C)nc(N)c1C)[C@@H](O)c1cn(C(c2ccccc2)(c2ccccc2)c2ccccc2)cn1.

What is the InChIKey of methyl (2S,3R)-2-[[6-amino-2-[[[(2S)-3-amino-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxopropyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]-5-methylpyrimidine-4-carbonyl]amino]-3-hydroxy-3-(1-tritylimidazol-4-yl)propanoate?

The InChIKey is SGLJSGAEXJMHMP-WOFUPGFCSA-N. The full InChI is InChI=1S/C46H55N9O9/c1-28-35(51-34(52-38(28)47)26-54(43(61)64-45(5,6)7)24-33(39(48)57)50-42(60)63-44(2,3)4)40(58)53-36(41(59)62-8)37(56)32-25-55(27-49-32)46(29-18-12-9-13-19-29,30-20-14-10-15-21-30)31-22-16-11-17-23-31/h9-23,25,27,33,36-37,56H,24,26H2,1-8H3,(H2,48,57)(H,50,60)(H,53,58)(H2,47,51,52)/t33-,36-,37-/m0/s1.

What are the key properties of methyl (2S,3R)-2-[[6-amino-2-[[[(2S)-3-amino-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxopropyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]-5-methylpyrimidine-4-carbonyl]amino]-3-hydroxy-3-(1-tritylimidazol-4-yl)propanoate?

methyl (2S,3R)-2-[[6-amino-2-[[[(2S)-3-amino-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxopropyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]-5-methylpyrimidine-4-carbonyl]amino]-3-hydroxy-3-(1-tritylimidazol-4-yl)propanoate has a molecular weight of 878.00 g/mol, XLogP of 4.52, 15 rotatable bonds, 5 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for methyl (2S,3R)-2-[[6-amino-2-[[[(2S)-3-amino-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxopropyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]-5-methylpyrimidine-4-carbonyl]amino]-3-hydroxy-3-(1-tritylimidazol-4-yl)propanoate is sourced from PubChem (CID 11766177), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).