5-O-tert-butyl 6-O-methyl (6S)-2-[(1S)-2-[2-[(6S)-5-[(2-methylpropan-2-yl)oxycarbonyl]-3,4,6,7-tetrahydroimidazo[4,5-c]pyridine-6-carbonyl]oxyethyl]cyclopropyl]-3,4,6,7-tetrahydroimidazo[4,5-c]pyridine-5,6-dicarboxylate

C30H42N6O8 — CID 142425553

IUPAC5-O-tert-butyl 6-O-methyl (6S)-2-[(1S)-2-[2-[(6S)-5-[(2-methylpropan-2-yl)oxycarbonyl]-3,4,6,7-tetrahydroimidazo[4,5-c]pyridine-6-carbonyl]oxyethyl]cyclopropyl]-3,4,6,7-tetrahydroimidazo[4,5-c]pyridine-5,6-dicarboxylate
SMILESCOC(=O)[C@@H]1Cc2nc([C@H]3CC3CCOC(=O)[C@@H]3Cc4nc[nH]c4CN3C(=O)OC(C)(C)C)[nH]c2CN1C(=O)OC(C)(C)C
InChIInChI=1S/C30H42N6O8/c1-29(2,3)43-27(39)35-13-20-18(31-15-32-20)11-23(35)26(38)42-9-8-16-10-17(16)24-33-19-12-22(25(37)41-7)36(14-21(19)34-24)28(40)44-30(4,5)6/h15-17,22-23H,8-14H2,1-7H3,(H,31,32)(H,33,34)/t16?,17-,22-,23-/m0/s1
InChIKeyUPSRWHQHUOCUEE-IYCJNLBRSA-N
MW614.70 g/mol
LogP3.37
Rot. Bonds6

About 5-O-tert-butyl 6-O-methyl (6S)-2-[(1S)-2-[2-[(6S)-5-[(2-methylpropan-2-yl)oxycarbonyl]-3,4,6,7-tetrahydroimidazo[4,5-c]pyridine-6-carbonyl]oxyethyl]cyclopropyl]-3,4,6,7-tetrahydroimidazo[4,5-c]pyridine-5,6-dicarboxylate

5-O-tert-butyl 6-O-methyl (6S)-2-[(1S)-2-[2-[(6S)-5-[(2-methylpropan-2-yl)oxycarbonyl]-3,4,6,7-tetrahydroimidazo[4,5-c]pyridine-6-carbonyl]oxyethyl]cyclopropyl]-3,4,6,7-tetrahydroimidazo[4,5-c]pyridine-5,6-dicarboxylate (PubChem CID 142425553) has the molecular formula C30H42N6O8 and a molecular weight of 614.70 g/mol. Its IUPAC name is 5-O-tert-butyl 6-O-methyl (6S)-2-[(1S)-2-[2-[(6S)-5-[(2-methylpropan-2-yl)oxycarbonyl]-3,4,6,7-tetrahydroimidazo[4,5-c]pyridine-6-carbonyl]oxyethyl]cyclopropyl]-3,4,6,7-tetrahydroimidazo[4,5-c]pyridine-5,6-dicarboxylate.

Molecular Properties

Compound Name5-O-tert-butyl 6-O-methyl (6S)-2-[(1S)-2-[2-[(6S)-5-[(2-methylpropan-2-yl)oxycarbonyl]-3,4,6,7-tetrahydroimidazo[4,5-c]pyridine-6-carbonyl]oxyethyl]cyclopropyl]-3,4,6,7-tetrahydroimidazo[4,5-c]pyridine-5,6-dicarboxylate
PubChem CID142425553
Molecular FormulaC30H42N6O8
Molecular Weight614.70 g/mol
Exact Mass614.31
IUPAC Name5-O-tert-butyl 6-O-methyl (6S)-2-[(1S)-2-[2-[(6S)-5-[(2-methylpropan-2-yl)oxycarbonyl]-3,4,6,7-tetrahydroimidazo[4,5-c]pyridine-6-carbonyl]oxyethyl]cyclopropyl]-3,4,6,7-tetrahydroimidazo[4,5-c]pyridine-5,6-dicarboxylate
SMILESCOC(=O)[C@@H]1Cc2nc([C@H]3CC3CCOC(=O)[C@@H]3Cc4nc[nH]c4CN3C(=O)OC(C)(C)C)[nH]c2CN1C(=O)OC(C)(C)C
InChIInChI=1S/C30H42N6O8/c1-29(2,3)43-27(39)35-13-20-18(31-15-32-20)11-23(35)26(38)42-9-8-16-10-17(16)24-33-19-12-22(25(37)41-7)36(14-21(19)34-24)28(40)44-30(4,5)6/h15-17,22-23H,8-14H2,1-7H3,(H,31,32)(H,33,34)/t16?,17-,22-,23-/m0/s1
InChIKeyUPSRWHQHUOCUEE-IYCJNLBRSA-N
XLogP3.37
TPSA169.04 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds6
Heavy Atoms44
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500614.70
LogP ≤ 53.37
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze 5-O-tert-butyl 6-O-methyl (6S)-2-[(1S)-2-[2-[(6S)-5-[(2-methylpropan-2-yl)oxycarbonyl]-3,4,6,7-tetrahydroimidazo[4,5-c]pyridine-6-carbonyl]oxyethyl]cyclopropyl]-3,4,6,7-tetrahydroimidazo[4,5-c]pyridine-5,6-dicarboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 5-O-tert-butyl 6-O-methyl (6S)-2-[(1S)-2-[2-[(6S)-5-[(2-methylpropan-2-yl)oxycarbonyl]-3,4,6,7-tetrahydroimidazo[4,5-c]pyridine-6-carbonyl]oxyethyl]cyclopropyl]-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-[(1S)-2-[2-[(6S)-5-[(2-methylpropan-2-yl)oxycarbonyl]-3,4,6,7-tetrahydroimidazo[4,5-c]pyridine-6-carbonyl]oxyethyl]cyclopropyl]-3,4,6,7-tetrahydroimidazo[4,5-c]pyridine-5,6-dicarboxylate (CID 142425553) is 5-O-tert-butyl 6-O-methyl (6S)-2-[(1S)-2-[2-[(6S)-5-[(2-methylpropan-2-yl)oxycarbonyl]-3,4,6,7-tetrahydroimidazo[4,5-c]pyridine-6-carbonyl]oxyethyl]cyclopropyl]-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-[(1S)-2-[2-[(6S)-5-[(2-methylpropan-2-yl)oxycarbonyl]-3,4,6,7-tetrahydroimidazo[4,5-c]pyridine-6-carbonyl]oxyethyl]cyclopropyl]-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-[(1S)-2-[2-[(6S)-5-[(2-methylpropan-2-yl)oxycarbonyl]-3,4,6,7-tetrahydroimidazo[4,5-c]pyridine-6-carbonyl]oxyethyl]cyclopropyl]-3,4,6,7-tetrahydroimidazo[4,5-c]pyridine-5,6-dicarboxylate is COC(=O)[C@@H]1Cc2nc([C@H]3CC3CCOC(=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-[(1S)-2-[2-[(6S)-5-[(2-methylpropan-2-yl)oxycarbonyl]-3,4,6,7-tetrahydroimidazo[4,5-c]pyridine-6-carbonyl]oxyethyl]cyclopropyl]-3,4,6,7-tetrahydroimidazo[4,5-c]pyridine-5,6-dicarboxylate?
The InChIKey is UPSRWHQHUOCUEE-IYCJNLBRSA-N. The full InChI is InChI=1S/C30H42N6O8/c1-29(2,3)43-27(39)35-13-20-18(31-15-32-20)11-23(35)26(38)42-9-8-16-10-17(16)24-33-19-12-22(25(37)41-7)36(14-21(19)34-24)28(40)44-30(4,5)6/h15-17,22-23H,8-14H2,1-7H3,(H,31,32)(H,33,34)/t16?,17-,22-,23-/m0/s1.
What are the key properties of 5-O-tert-butyl 6-O-methyl (6S)-2-[(1S)-2-[2-[(6S)-5-[(2-methylpropan-2-yl)oxycarbonyl]-3,4,6,7-tetrahydroimidazo[4,5-c]pyridine-6-carbonyl]oxyethyl]cyclopropyl]-3,4,6,7-tetrahydroimidazo[4,5-c]pyridine-5,6-dicarboxylate?
5-O-tert-butyl 6-O-methyl (6S)-2-[(1S)-2-[2-[(6S)-5-[(2-methylpropan-2-yl)oxycarbonyl]-3,4,6,7-tetrahydroimidazo[4,5-c]pyridine-6-carbonyl]oxyethyl]cyclopropyl]-3,4,6,7-tetrahydroimidazo[4,5-c]pyridine-5,6-dicarboxylate has a molecular weight of 614.70 g/mol, XLogP of 3.37, 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-[(1S)-2-[2-[(6S)-5-[(2-methylpropan-2-yl)oxycarbonyl]-3,4,6,7-tetrahydroimidazo[4,5-c]pyridine-6-carbonyl]oxyethyl]cyclopropyl]-3,4,6,7-tetrahydroimidazo[4,5-c]pyridine-5,6-dicarboxylate is sourced from PubChem (CID 142425553), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).