benzyl (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[1-[[10-[[4-[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxo-3-phenylmethoxypropoxy]triazol-1-yl]methyl]anthracen-9-yl]methyl]triazol-4-yl]oxypropanoate

C50H54N8O10 — CID 102417737

About benzyl (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[1-[[10-[[4-[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxo-3-phenylmethoxypropoxy]triazol-1-yl]methyl]anthracen-9-yl]methyl]triazol-4-yl]oxypropanoate

benzyl (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[1-[[10-[[4-[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxo-3-phenylmethoxypropoxy]triazol-1-yl]methyl]anthracen-9-yl]methyl]triazol-4-yl]oxypropanoate (PubChem CID 102417737) has the molecular formula C50H54N8O10 and a molecular weight of 927.03 g/mol. Its IUPAC name is benzyl (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[1-[[10-[[4-[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxo-3-phenylmethoxypropoxy]triazol-1-yl]methyl]anthracen-9-yl]methyl]triazol-4-yl]oxypropanoate.

Molecular Properties

• Compound Name: benzyl (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[1-[[10-[[4-[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxo-3-phenylmethoxypropoxy]triazol-1-yl]methyl]anthracen-9-yl]methyl]triazol-4-yl]oxypropanoate
• PubChem CID: 102417737
• Molecular Formula: C50H54N8O10
• Molecular Weight: 927.03 g/mol
• Exact Mass: 926.40
• IUPAC Name: benzyl (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[1-[[10-[[4-[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxo-3-phenylmethoxypropoxy]triazol-1-yl]methyl]anthracen-9-yl]methyl]triazol-4-yl]oxypropanoate
• SMILES: CC(C)(C)OC(=O)N[C@@H](COc1cn(Cc2c3ccccc3c(Cn3cc(OC[C@H](NC(=O)OC(C)(C)C)C(=O)OCc4ccccc4)nn3)c3ccccc23)nn1)C(=O)OCc1ccccc1
• InChI: InChI=1S/C50H54N8O10/c1-49(2,3)67-47(61)51-41(45(59)65-29-33-17-9-7-10-18-33)31-63-43-27-57(55-53-43)25-39-35-21-13-15-23-37(35)40(38-24-16-14-22-36(38)39)26-58-28-44(54-56-58)64-32-42(52-48(62)68-50(4,5)6)46(60)66-30-34-19-11-8-12-20-34/h7-24,27-28,41-42H,25-26,29-32H2,1-6H3,(H,51,61)(H,52,62)/t41-,42-/m0/s1
• InChIKey: PXDBZNOQUQEBQN-COCZKOEFSA-N
• XLogP: 7.30
• TPSA: 209.14 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 16
• Rotatable Bonds: 18
• Heavy Atoms: 68
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	927.03
LogP ≤ 5	7.30
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	16

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of benzyl (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[1-[[10-[[4-[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxo-3-phenylmethoxypropoxy]triazol-1-yl]methyl]anthracen-9-yl]methyl]triazol-4-yl]oxypropanoate?

The IUPAC name of benzyl (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[1-[[10-[[4-[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxo-3-phenylmethoxypropoxy]triazol-1-yl]methyl]anthracen-9-yl]methyl]triazol-4-yl]oxypropanoate (CID 102417737) is benzyl (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[1-[[10-[[4-[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxo-3-phenylmethoxypropoxy]triazol-1-yl]methyl]anthracen-9-yl]methyl]triazol-4-yl]oxypropanoate.

What is the SMILES notation for benzyl (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[1-[[10-[[4-[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxo-3-phenylmethoxypropoxy]triazol-1-yl]methyl]anthracen-9-yl]methyl]triazol-4-yl]oxypropanoate?

The canonical SMILES for benzyl (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[1-[[10-[[4-[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxo-3-phenylmethoxypropoxy]triazol-1-yl]methyl]anthracen-9-yl]methyl]triazol-4-yl]oxypropanoate is CC(C)(C)OC(=O)N[C@@H](COc1cn(Cc2c3ccccc3c(Cn3cc(OC[C@H](NC(=O)OC(C)(C)C)C(=O)OCc4ccccc4)nn3)c3ccccc23)nn1)C(=O)OCc1ccccc1.

What is the InChIKey of benzyl (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[1-[[10-[[4-[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxo-3-phenylmethoxypropoxy]triazol-1-yl]methyl]anthracen-9-yl]methyl]triazol-4-yl]oxypropanoate?

The InChIKey is PXDBZNOQUQEBQN-COCZKOEFSA-N. The full InChI is InChI=1S/C50H54N8O10/c1-49(2,3)67-47(61)51-41(45(59)65-29-33-17-9-7-10-18-33)31-63-43-27-57(55-53-43)25-39-35-21-13-15-23-37(35)40(38-24-16-14-22-36(38)39)26-58-28-44(54-56-58)64-32-42(52-48(62)68-50(4,5)6)46(60)66-30-34-19-11-8-12-20-34/h7-24,27-28,41-42H,25-26,29-32H2,1-6H3,(H,51,61)(H,52,62)/t41-,42-/m0/s1.

What are the key properties of benzyl (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[1-[[10-[[4-[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxo-3-phenylmethoxypropoxy]triazol-1-yl]methyl]anthracen-9-yl]methyl]triazol-4-yl]oxypropanoate?

benzyl (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[1-[[10-[[4-[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxo-3-phenylmethoxypropoxy]triazol-1-yl]methyl]anthracen-9-yl]methyl]triazol-4-yl]oxypropanoate has a molecular weight of 927.03 g/mol, XLogP of 7.30, 18 rotatable bonds, 2 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for benzyl (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[1-[[10-[[4-[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxo-3-phenylmethoxypropoxy]triazol-1-yl]methyl]anthracen-9-yl]methyl]triazol-4-yl]oxypropanoate is sourced from PubChem (CID 102417737), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).