3-O,4-O-ditert-butyl 2-O-methyl (2S,3aR)-8b-[(2S,3aR)-7-ethynyl-2-methoxycarbonyl-3,4-bis[(2-methylpropan-2-yl)oxycarbonyl]-2,3a-dihydro-1H-pyrrolo[2,3-b]indol-8b-yl]-7-ethynyl-2,3a-dihydro-1H-pyrrolo[2,3-b]indole-2,3,4-tricarboxylate

C48H58N4O12 — CID 177485680

About 3-O,4-O-ditert-butyl 2-O-methyl (2S,3aR)-8b-[(2S,3aR)-7-ethynyl-2-methoxycarbonyl-3,4-bis[(2-methylpropan-2-yl)oxycarbonyl]-2,3a-dihydro-1H-pyrrolo[2,3-b]indol-8b-yl]-7-ethynyl-2,3a-dihydro-1H-pyrrolo[2,3-b]indole-2,3,4-tricarboxylate

3-O,4-O-ditert-butyl 2-O-methyl (2S,3aR)-8b-[(2S,3aR)-7-ethynyl-2-methoxycarbonyl-3,4-bis[(2-methylpropan-2-yl)oxycarbonyl]-2,3a-dihydro-1H-pyrrolo[2,3-b]indol-8b-yl]-7-ethynyl-2,3a-dihydro-1H-pyrrolo[2,3-b]indole-2,3,4-tricarboxylate (PubChem CID 177485680) has the molecular formula C48H58N4O12 and a molecular weight of 883.01 g/mol. Its IUPAC name is 3-O,4-O-ditert-butyl 2-O-methyl (2S,3aR)-8b-[(2S,3aR)-7-ethynyl-2-methoxycarbonyl-3,4-bis[(2-methylpropan-2-yl)oxycarbonyl]-2,3a-dihydro-1H-pyrrolo[2,3-b]indol-8b-yl]-7-ethynyl-2,3a-dihydro-1H-pyrrolo[2,3-b]indole-2,3,4-tricarboxylate.

Molecular Properties

• Compound Name: 3-O,4-O-ditert-butyl 2-O-methyl (2S,3aR)-8b-[(2S,3aR)-7-ethynyl-2-methoxycarbonyl-3,4-bis[(2-methylpropan-2-yl)oxycarbonyl]-2,3a-dihydro-1H-pyrrolo[2,3-b]indol-8b-yl]-7-ethynyl-2,3a-dihydro-1H-pyrrolo[2,3-b]indole-2,3,4-tricarboxylate
• PubChem CID: 177485680
• Molecular Formula: C48H58N4O12
• Molecular Weight: 883.01 g/mol
• Exact Mass: 882.41
• IUPAC Name: 3-O,4-O-ditert-butyl 2-O-methyl (2S,3aR)-8b-[(2S,3aR)-7-ethynyl-2-methoxycarbonyl-3,4-bis[(2-methylpropan-2-yl)oxycarbonyl]-2,3a-dihydro-1H-pyrrolo[2,3-b]indol-8b-yl]-7-ethynyl-2,3a-dihydro-1H-pyrrolo[2,3-b]indole-2,3,4-tricarboxylate
• SMILES: C#Cc1ccc2c(c1)C1(C34C[C@@H](C(=O)OC)N(C(=O)OC(C)(C)C)[C@@H]3N(C(=O)OC(C)(C)C)c3ccc(C#C)cc34)C[C@@H](C(=O)OC)N(C(=O)OC(C)(C)C)[C@@H]1N2C(=O)OC(C)(C)C
• InChI: InChI=1S/C48H58N4O12/c1-17-27-19-21-31-29(23-27)47(25-33(35(53)59-15)51(41(57)63-45(9,10)11)37(47)49(31)39(55)61-43(3,4)5)48-26-34(36(54)60-16)52(42(58)64-46(12,13)14)38(48)50(40(56)62-44(6,7)8)32-22-20-28(18-2)24-30(32)48/h1-2,19-24,33-34,37-38H,25-26H2,3-16H3/t33-,34-,37-,38-,47?,48?/m0/s1
• InChIKey: DMUWNWYNBVYPHC-IQOCRDNSSA-N
• XLogP: 7.35
• TPSA: 170.76 Ų
• H-Bond Acceptors: 12
• Rotatable Bonds: 3
• Heavy Atoms: 64
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	883.01
LogP ≤ 5	7.35
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-O,4-O-ditert-butyl 2-O-methyl (2S,3aR)-8b-[(2S,3aR)-7-ethynyl-2-methoxycarbonyl-3,4-bis[(2-methylpropan-2-yl)oxycarbonyl]-2,3a-dihydro-1H-pyrrolo[2,3-b]indol-8b-yl]-7-ethynyl-2,3a-dihydro-1H-pyrrolo[2,3-b]indole-2,3,4-tricarboxylate?

The IUPAC name of 3-O,4-O-ditert-butyl 2-O-methyl (2S,3aR)-8b-[(2S,3aR)-7-ethynyl-2-methoxycarbonyl-3,4-bis[(2-methylpropan-2-yl)oxycarbonyl]-2,3a-dihydro-1H-pyrrolo[2,3-b]indol-8b-yl]-7-ethynyl-2,3a-dihydro-1H-pyrrolo[2,3-b]indole-2,3,4-tricarboxylate (CID 177485680) is 3-O,4-O-ditert-butyl 2-O-methyl (2S,3aR)-8b-[(2S,3aR)-7-ethynyl-2-methoxycarbonyl-3,4-bis[(2-methylpropan-2-yl)oxycarbonyl]-2,3a-dihydro-1H-pyrrolo[2,3-b]indol-8b-yl]-7-ethynyl-2,3a-dihydro-1H-pyrrolo[2,3-b]indole-2,3,4-tricarboxylate.

What is the SMILES notation for 3-O,4-O-ditert-butyl 2-O-methyl (2S,3aR)-8b-[(2S,3aR)-7-ethynyl-2-methoxycarbonyl-3,4-bis[(2-methylpropan-2-yl)oxycarbonyl]-2,3a-dihydro-1H-pyrrolo[2,3-b]indol-8b-yl]-7-ethynyl-2,3a-dihydro-1H-pyrrolo[2,3-b]indole-2,3,4-tricarboxylate?

The canonical SMILES for 3-O,4-O-ditert-butyl 2-O-methyl (2S,3aR)-8b-[(2S,3aR)-7-ethynyl-2-methoxycarbonyl-3,4-bis[(2-methylpropan-2-yl)oxycarbonyl]-2,3a-dihydro-1H-pyrrolo[2,3-b]indol-8b-yl]-7-ethynyl-2,3a-dihydro-1H-pyrrolo[2,3-b]indole-2,3,4-tricarboxylate is C#Cc1ccc2c(c1)C1(C34C[C@@H](C(=O)OC)N(C(=O)OC(C)(C)C)[C@@H]3N(C(=O)OC(C)(C)C)c3ccc(C#C)cc34)C[C@@H](C(=O)OC)N(C(=O)OC(C)(C)C)[C@@H]1N2C(=O)OC(C)(C)C.

What is the InChIKey of 3-O,4-O-ditert-butyl 2-O-methyl (2S,3aR)-8b-[(2S,3aR)-7-ethynyl-2-methoxycarbonyl-3,4-bis[(2-methylpropan-2-yl)oxycarbonyl]-2,3a-dihydro-1H-pyrrolo[2,3-b]indol-8b-yl]-7-ethynyl-2,3a-dihydro-1H-pyrrolo[2,3-b]indole-2,3,4-tricarboxylate?

The InChIKey is DMUWNWYNBVYPHC-IQOCRDNSSA-N. The full InChI is InChI=1S/C48H58N4O12/c1-17-27-19-21-31-29(23-27)47(25-33(35(53)59-15)51(41(57)63-45(9,10)11)37(47)49(31)39(55)61-43(3,4)5)48-26-34(36(54)60-16)52(42(58)64-46(12,13)14)38(48)50(40(56)62-44(6,7)8)32-22-20-28(18-2)24-30(32)48/h1-2,19-24,33-34,37-38H,25-26H2,3-16H3/t33-,34-,37-,38-,47?,48?/m0/s1.

What are the key properties of 3-O,4-O-ditert-butyl 2-O-methyl (2S,3aR)-8b-[(2S,3aR)-7-ethynyl-2-methoxycarbonyl-3,4-bis[(2-methylpropan-2-yl)oxycarbonyl]-2,3a-dihydro-1H-pyrrolo[2,3-b]indol-8b-yl]-7-ethynyl-2,3a-dihydro-1H-pyrrolo[2,3-b]indole-2,3,4-tricarboxylate?

3-O,4-O-ditert-butyl 2-O-methyl (2S,3aR)-8b-[(2S,3aR)-7-ethynyl-2-methoxycarbonyl-3,4-bis[(2-methylpropan-2-yl)oxycarbonyl]-2,3a-dihydro-1H-pyrrolo[2,3-b]indol-8b-yl]-7-ethynyl-2,3a-dihydro-1H-pyrrolo[2,3-b]indole-2,3,4-tricarboxylate has a molecular weight of 883.01 g/mol, XLogP of 7.35, 3 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 3-O,4-O-ditert-butyl 2-O-methyl (2S,3aR)-8b-[(2S,3aR)-7-ethynyl-2-methoxycarbonyl-3,4-bis[(2-methylpropan-2-yl)oxycarbonyl]-2,3a-dihydro-1H-pyrrolo[2,3-b]indol-8b-yl]-7-ethynyl-2,3a-dihydro-1H-pyrrolo[2,3-b]indole-2,3,4-tricarboxylate is sourced from PubChem (CID 177485680), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).