5-O-tert-butyl 6-O-methyl (6S)-2-[2-[(6S)-5-[(2-methylpropan-2-yl)oxycarbonyl]-3,4,6,7-tetrahydroimidazo[4,5-c]pyridine-6-carbonyl]oxyethyliodanuidyl]-3,4,6,7-tetrahydroimidazo[4,5-c]pyridine-5,6-dicarboxylate

C27H38IN6O8- — CID 163769992

IUPAC5-O-tert-butyl 6-O-methyl (6S)-2-[2-[(6S)-5-[(2-methylpropan-2-yl)oxycarbonyl]-3,4,6,7-tetrahydroimidazo[4,5-c]pyridine-6-carbonyl]oxyethyliodanuidyl]-3,4,6,7-tetrahydroimidazo[4,5-c]pyridine-5,6-dicarboxylate
SMILESCOC(=O)[C@@H]1Cc2nc([I-]CCOC(=O)[C@@H]3Cc4nc[nH]c4CN3C(=O)OC(C)(C)C)[nH]c2CN1C(=O)OC(C)(C)C
InChIInChI=1S/C27H38IN6O8/c1-26(2,3)41-24(37)33-12-17-15(29-14-30-17)10-20(33)22(36)40-9-8-28-23-31-16-11-19(21(35)39-7)34(13-18(16)32-23)25(38)42-27(4,5)6/h14,19-20H,8-13H2,1-7H3,(H,29,30)(H,31,32)/q-1/t19-,20-/m0/s1
InChIKeyFYULLOHXHWSVMG-PMACEKPBSA-N
MW701.54 g/mol
LogP-0.87
Rot. Bonds6

About 5-O-tert-butyl 6-O-methyl (6S)-2-[2-[(6S)-5-[(2-methylpropan-2-yl)oxycarbonyl]-3,4,6,7-tetrahydroimidazo[4,5-c]pyridine-6-carbonyl]oxyethyliodanuidyl]-3,4,6,7-tetrahydroimidazo[4,5-c]pyridine-5,6-dicarboxylate

5-O-tert-butyl 6-O-methyl (6S)-2-[2-[(6S)-5-[(2-methylpropan-2-yl)oxycarbonyl]-3,4,6,7-tetrahydroimidazo[4,5-c]pyridine-6-carbonyl]oxyethyliodanuidyl]-3,4,6,7-tetrahydroimidazo[4,5-c]pyridine-5,6-dicarboxylate (PubChem CID 163769992) has the molecular formula C27H38IN6O8- and a molecular weight of 701.54 g/mol. Its IUPAC name is 5-O-tert-butyl 6-O-methyl (6S)-2-[2-[(6S)-5-[(2-methylpropan-2-yl)oxycarbonyl]-3,4,6,7-tetrahydroimidazo[4,5-c]pyridine-6-carbonyl]oxyethyliodanuidyl]-3,4,6,7-tetrahydroimidazo[4,5-c]pyridine-5,6-dicarboxylate.

Molecular Properties

Compound Name5-O-tert-butyl 6-O-methyl (6S)-2-[2-[(6S)-5-[(2-methylpropan-2-yl)oxycarbonyl]-3,4,6,7-tetrahydroimidazo[4,5-c]pyridine-6-carbonyl]oxyethyliodanuidyl]-3,4,6,7-tetrahydroimidazo[4,5-c]pyridine-5,6-dicarboxylate
PubChem CID163769992
Molecular FormulaC27H38IN6O8-
Molecular Weight701.54 g/mol
Exact Mass701.18
IUPAC Name5-O-tert-butyl 6-O-methyl (6S)-2-[2-[(6S)-5-[(2-methylpropan-2-yl)oxycarbonyl]-3,4,6,7-tetrahydroimidazo[4,5-c]pyridine-6-carbonyl]oxyethyliodanuidyl]-3,4,6,7-tetrahydroimidazo[4,5-c]pyridine-5,6-dicarboxylate
SMILESCOC(=O)[C@@H]1Cc2nc([I-]CCOC(=O)[C@@H]3Cc4nc[nH]c4CN3C(=O)OC(C)(C)C)[nH]c2CN1C(=O)OC(C)(C)C
InChIInChI=1S/C27H38IN6O8/c1-26(2,3)41-24(37)33-12-17-15(29-14-30-17)10-20(33)22(36)40-9-8-28-23-31-16-11-19(21(35)39-7)34(13-18(16)32-23)25(38)42-27(4,5)6/h14,19-20H,8-13H2,1-7H3,(H,29,30)(H,31,32)/q-1/t19-,20-/m0/s1
InChIKeyFYULLOHXHWSVMG-PMACEKPBSA-N
XLogP-0.87
TPSA169.04 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds6
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500701.54
LogP ≤ 5-0.87
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-O-tert-butyl 6-O-methyl (6S)-2-[2-[(6S)-5-[(2-methylpropan-2-yl)oxycarbonyl]-3,4,6,7-tetrahydroimidazo[4,5-c]pyridine-6-carbonyl]oxyethyliodanuidyl]-3,4,6,7-tetrahydroimidazo[4,5-c]pyridine-5,6-dicarboxylate?
The IUPAC name of 5-O-tert-butyl 6-O-methyl (6S)-2-[2-[(6S)-5-[(2-methylpropan-2-yl)oxycarbonyl]-3,4,6,7-tetrahydroimidazo[4,5-c]pyridine-6-carbonyl]oxyethyliodanuidyl]-3,4,6,7-tetrahydroimidazo[4,5-c]pyridine-5,6-dicarboxylate (CID 163769992) is 5-O-tert-butyl 6-O-methyl (6S)-2-[2-[(6S)-5-[(2-methylpropan-2-yl)oxycarbonyl]-3,4,6,7-tetrahydroimidazo[4,5-c]pyridine-6-carbonyl]oxyethyliodanuidyl]-3,4,6,7-tetrahydroimidazo[4,5-c]pyridine-5,6-dicarboxylate.
What is the SMILES notation for 5-O-tert-butyl 6-O-methyl (6S)-2-[2-[(6S)-5-[(2-methylpropan-2-yl)oxycarbonyl]-3,4,6,7-tetrahydroimidazo[4,5-c]pyridine-6-carbonyl]oxyethyliodanuidyl]-3,4,6,7-tetrahydroimidazo[4,5-c]pyridine-5,6-dicarboxylate?
The canonical SMILES for 5-O-tert-butyl 6-O-methyl (6S)-2-[2-[(6S)-5-[(2-methylpropan-2-yl)oxycarbonyl]-3,4,6,7-tetrahydroimidazo[4,5-c]pyridine-6-carbonyl]oxyethyliodanuidyl]-3,4,6,7-tetrahydroimidazo[4,5-c]pyridine-5,6-dicarboxylate is COC(=O)[C@@H]1Cc2nc([I-]CCOC(=O)[C@@H]3Cc4nc[nH]c4CN3C(=O)OC(C)(C)C)[nH]c2CN1C(=O)OC(C)(C)C.
What is the InChIKey of 5-O-tert-butyl 6-O-methyl (6S)-2-[2-[(6S)-5-[(2-methylpropan-2-yl)oxycarbonyl]-3,4,6,7-tetrahydroimidazo[4,5-c]pyridine-6-carbonyl]oxyethyliodanuidyl]-3,4,6,7-tetrahydroimidazo[4,5-c]pyridine-5,6-dicarboxylate?
The InChIKey is FYULLOHXHWSVMG-PMACEKPBSA-N. The full InChI is InChI=1S/C27H38IN6O8/c1-26(2,3)41-24(37)33-12-17-15(29-14-30-17)10-20(33)22(36)40-9-8-28-23-31-16-11-19(21(35)39-7)34(13-18(16)32-23)25(38)42-27(4,5)6/h14,19-20H,8-13H2,1-7H3,(H,29,30)(H,31,32)/q-1/t19-,20-/m0/s1.
What are the key properties of 5-O-tert-butyl 6-O-methyl (6S)-2-[2-[(6S)-5-[(2-methylpropan-2-yl)oxycarbonyl]-3,4,6,7-tetrahydroimidazo[4,5-c]pyridine-6-carbonyl]oxyethyliodanuidyl]-3,4,6,7-tetrahydroimidazo[4,5-c]pyridine-5,6-dicarboxylate?
5-O-tert-butyl 6-O-methyl (6S)-2-[2-[(6S)-5-[(2-methylpropan-2-yl)oxycarbonyl]-3,4,6,7-tetrahydroimidazo[4,5-c]pyridine-6-carbonyl]oxyethyliodanuidyl]-3,4,6,7-tetrahydroimidazo[4,5-c]pyridine-5,6-dicarboxylate has a molecular weight of 701.54 g/mol, XLogP of -0.87, 6 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 5-O-tert-butyl 6-O-methyl (6S)-2-[2-[(6S)-5-[(2-methylpropan-2-yl)oxycarbonyl]-3,4,6,7-tetrahydroimidazo[4,5-c]pyridine-6-carbonyl]oxyethyliodanuidyl]-3,4,6,7-tetrahydroimidazo[4,5-c]pyridine-5,6-dicarboxylate is sourced from PubChem (CID 163769992), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).