tert-butyl 4-[2-cyano-5-[5-[4-[(2S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]oxypiperidin-1-yl]-1H-imidazo[4,5-b]pyridine-2-carbonyl]phenyl]pyrrolo[2,3-c]pyridine-1-carboxylate

C41H46N8O7 — CID 67293056

IUPACtert-butyl 4-[2-cyano-5-[5-[4-[(2S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]oxypiperidin-1-yl]-1H-imidazo[4,5-b]pyridine-2-carbonyl]phenyl]pyrrolo[2,3-c]pyridine-1-carboxylate
SMILESCC(C)[C@H](NC(=O)OC(C)(C)C)C(=O)OC1CCN(c2ccc3[nH]c(C(=O)c4ccc(C#N)c(-c5cncc6c5ccn6C(=O)OC(C)(C)C)c4)nc3n2)CC1
InChIInChI=1S/C41H46N8O7/c1-23(2)33(46-38(52)55-40(3,4)5)37(51)54-26-13-16-48(17-14-26)32-12-11-30-35(45-32)47-36(44-30)34(50)24-9-10-25(20-42)28(19-24)29-21-43-22-31-27(29)15-18-49(31)39(53)56-41(6,7)8/h9-12,15,18-19,21-23,26,33H,13-14,16-17H2,1-8H3,(H,46,52)(H,44,45,47)/t33-/m0/s1
InChIKeyDUUSMSUROCFDHY-XIFFEERXSA-N
MW762.87 g/mol
LogP6.92
Rot. Bonds8

About tert-butyl 4-[2-cyano-5-[5-[4-[(2S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]oxypiperidin-1-yl]-1H-imidazo[4,5-b]pyridine-2-carbonyl]phenyl]pyrrolo[2,3-c]pyridine-1-carboxylate

tert-butyl 4-[2-cyano-5-[5-[4-[(2S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]oxypiperidin-1-yl]-1H-imidazo[4,5-b]pyridine-2-carbonyl]phenyl]pyrrolo[2,3-c]pyridine-1-carboxylate (PubChem CID 67293056) has the molecular formula C41H46N8O7 and a molecular weight of 762.87 g/mol. Its IUPAC name is tert-butyl 4-[2-cyano-5-[5-[4-[(2S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]oxypiperidin-1-yl]-1H-imidazo[4,5-b]pyridine-2-carbonyl]phenyl]pyrrolo[2,3-c]pyridine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[2-cyano-5-[5-[4-[(2S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]oxypiperidin-1-yl]-1H-imidazo[4,5-b]pyridine-2-carbonyl]phenyl]pyrrolo[2,3-c]pyridine-1-carboxylate
PubChem CID67293056
Molecular FormulaC41H46N8O7
Molecular Weight762.87 g/mol
Exact Mass762.35
IUPAC Nametert-butyl 4-[2-cyano-5-[5-[4-[(2S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]oxypiperidin-1-yl]-1H-imidazo[4,5-b]pyridine-2-carbonyl]phenyl]pyrrolo[2,3-c]pyridine-1-carboxylate
SMILESCC(C)[C@H](NC(=O)OC(C)(C)C)C(=O)OC1CCN(c2ccc3[nH]c(C(=O)c4ccc(C#N)c(-c5cncc6c5ccn6C(=O)OC(C)(C)C)c4)nc3n2)CC1
InChIInChI=1S/C41H46N8O7/c1-23(2)33(46-38(52)55-40(3,4)5)37(51)54-26-13-16-48(17-14-26)32-12-11-30-35(45-32)47-36(44-30)34(50)24-9-10-25(20-42)28(19-24)29-21-43-22-31-27(29)15-18-49(31)39(53)56-41(6,7)8/h9-12,15,18-19,21-23,26,33H,13-14,16-17H2,1-8H3,(H,46,52)(H,44,45,47)/t33-/m0/s1
InChIKeyDUUSMSUROCFDHY-XIFFEERXSA-N
XLogP6.92
TPSA194.42 Ų
H-Bond Donors2
H-Bond Acceptors13
Rotatable Bonds8
Heavy Atoms56
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500762.87
LogP ≤ 56.92
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

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

Analyze tert-butyl 4-[2-cyano-5-[5-[4-[(2S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]oxypiperidin-1-yl]-1H-imidazo[4,5-b]pyridine-2-carbonyl]phenyl]pyrrolo[2,3-c]pyridine-1-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[2-cyano-5-[5-[4-[(2S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]oxypiperidin-1-yl]-1H-imidazo[4,5-b]pyridine-2-carbonyl]phenyl]pyrrolo[2,3-c]pyridine-1-carboxylate?
The IUPAC name of tert-butyl 4-[2-cyano-5-[5-[4-[(2S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]oxypiperidin-1-yl]-1H-imidazo[4,5-b]pyridine-2-carbonyl]phenyl]pyrrolo[2,3-c]pyridine-1-carboxylate (CID 67293056) is tert-butyl 4-[2-cyano-5-[5-[4-[(2S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]oxypiperidin-1-yl]-1H-imidazo[4,5-b]pyridine-2-carbonyl]phenyl]pyrrolo[2,3-c]pyridine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[2-cyano-5-[5-[4-[(2S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]oxypiperidin-1-yl]-1H-imidazo[4,5-b]pyridine-2-carbonyl]phenyl]pyrrolo[2,3-c]pyridine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[2-cyano-5-[5-[4-[(2S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]oxypiperidin-1-yl]-1H-imidazo[4,5-b]pyridine-2-carbonyl]phenyl]pyrrolo[2,3-c]pyridine-1-carboxylate is CC(C)[C@H](NC(=O)OC(C)(C)C)C(=O)OC1CCN(c2ccc3[nH]c(C(=O)c4ccc(C#N)c(-c5cncc6c5ccn6C(=O)OC(C)(C)C)c4)nc3n2)CC1.
What is the InChIKey of tert-butyl 4-[2-cyano-5-[5-[4-[(2S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]oxypiperidin-1-yl]-1H-imidazo[4,5-b]pyridine-2-carbonyl]phenyl]pyrrolo[2,3-c]pyridine-1-carboxylate?
The InChIKey is DUUSMSUROCFDHY-XIFFEERXSA-N. The full InChI is InChI=1S/C41H46N8O7/c1-23(2)33(46-38(52)55-40(3,4)5)37(51)54-26-13-16-48(17-14-26)32-12-11-30-35(45-32)47-36(44-30)34(50)24-9-10-25(20-42)28(19-24)29-21-43-22-31-27(29)15-18-49(31)39(53)56-41(6,7)8/h9-12,15,18-19,21-23,26,33H,13-14,16-17H2,1-8H3,(H,46,52)(H,44,45,47)/t33-/m0/s1.
What are the key properties of tert-butyl 4-[2-cyano-5-[5-[4-[(2S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]oxypiperidin-1-yl]-1H-imidazo[4,5-b]pyridine-2-carbonyl]phenyl]pyrrolo[2,3-c]pyridine-1-carboxylate?
tert-butyl 4-[2-cyano-5-[5-[4-[(2S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]oxypiperidin-1-yl]-1H-imidazo[4,5-b]pyridine-2-carbonyl]phenyl]pyrrolo[2,3-c]pyridine-1-carboxylate has a molecular weight of 762.87 g/mol, XLogP of 6.92, 8 rotatable bonds, 2 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[2-cyano-5-[5-[4-[(2S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]oxypiperidin-1-yl]-1H-imidazo[4,5-b]pyridine-2-carbonyl]phenyl]pyrrolo[2,3-c]pyridine-1-carboxylate is sourced from PubChem (CID 67293056), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).