tert-butyl (1S,4S)-5-[[3-[5-[[[6-[[1,6-diethyl-4-(oxan-4-ylamino)pyrazolo[3,4-b]pyridin-5-yl]methylcarbamoyl]pyridine-2-carbonyl]amino]methyl]-2-methylphenyl]phenyl]methyl]-2,5-diazabicyclo[2.2.1]heptane-2-carboxylate

C48H59N9O5 — CID 86633351

About tert-butyl (1S,4S)-5-[[3-[5-[[[6-[[1,6-diethyl-4-(oxan-4-ylamino)pyrazolo[3,4-b]pyridin-5-yl]methylcarbamoyl]pyridine-2-carbonyl]amino]methyl]-2-methylphenyl]phenyl]methyl]-2,5-diazabicyclo[2.2.1]heptane-2-carboxylate

tert-butyl (1S,4S)-5-[[3-[5-[[[6-[[1,6-diethyl-4-(oxan-4-ylamino)pyrazolo[3,4-b]pyridin-5-yl]methylcarbamoyl]pyridine-2-carbonyl]amino]methyl]-2-methylphenyl]phenyl]methyl]-2,5-diazabicyclo[2.2.1]heptane-2-carboxylate (PubChem CID 86633351) has the molecular formula C48H59N9O5 and a molecular weight of 842.06 g/mol. Its IUPAC name is tert-butyl (1S,4S)-5-[[3-[5-[[[6-[[1,6-diethyl-4-(oxan-4-ylamino)pyrazolo[3,4-b]pyridin-5-yl]methylcarbamoyl]pyridine-2-carbonyl]amino]methyl]-2-methylphenyl]phenyl]methyl]-2,5-diazabicyclo[2.2.1]heptane-2-carboxylate.

Molecular Properties

• Compound Name: tert-butyl (1S,4S)-5-[[3-[5-[[[6-[[1,6-diethyl-4-(oxan-4-ylamino)pyrazolo[3,4-b]pyridin-5-yl]methylcarbamoyl]pyridine-2-carbonyl]amino]methyl]-2-methylphenyl]phenyl]methyl]-2,5-diazabicyclo[2.2.1]heptane-2-carboxylate
• PubChem CID: 86633351
• Molecular Formula: C48H59N9O5
• Molecular Weight: 842.06 g/mol
• Exact Mass: 841.46
• IUPAC Name: tert-butyl (1S,4S)-5-[[3-[5-[[[6-[[1,6-diethyl-4-(oxan-4-ylamino)pyrazolo[3,4-b]pyridin-5-yl]methylcarbamoyl]pyridine-2-carbonyl]amino]methyl]-2-methylphenyl]phenyl]methyl]-2,5-diazabicyclo[2.2.1]heptane-2-carboxylate
• SMILES: CCc1nc2c(cnn2CC)c(NC2CCOCC2)c1CNC(=O)c1cccc(C(=O)NCc2ccc(C)c(-c3cccc(CN4C[C@@H]5C[C@H]4CN5C(=O)OC(C)(C)C)c3)c2)n1
• InChI: InChI=1S/C48H59N9O5/c1-7-40-38(43(52-34-17-19-61-20-18-34)39-26-51-57(8-2)44(39)54-40)25-50-46(59)42-14-10-13-41(53-42)45(58)49-24-31-16-15-30(3)37(22-31)33-12-9-11-32(21-33)27-55-28-36-23-35(55)29-56(36)47(60)62-48(4,5)6/h9-16,21-22,26,34-36H,7-8,17-20,23-25,27-29H2,1-6H3,(H,49,58)(H,50,59)(H,52,54)/t35-,36-/m0/s1
• InChIKey: OOLDVBBBTIJGSP-ZPGRZCPFSA-N
• XLogP: 7.03
• TPSA: 155.84 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 11
• Rotatable Bonds: 13
• Heavy Atoms: 62
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	842.06
LogP ≤ 5	7.03
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	11

Frequently Asked Questions

What is the IUPAC name of tert-butyl (1S,4S)-5-[[3-[5-[[[6-[[1,6-diethyl-4-(oxan-4-ylamino)pyrazolo[3,4-b]pyridin-5-yl]methylcarbamoyl]pyridine-2-carbonyl]amino]methyl]-2-methylphenyl]phenyl]methyl]-2,5-diazabicyclo[2.2.1]heptane-2-carboxylate?

The IUPAC name of tert-butyl (1S,4S)-5-[[3-[5-[[[6-[[1,6-diethyl-4-(oxan-4-ylamino)pyrazolo[3,4-b]pyridin-5-yl]methylcarbamoyl]pyridine-2-carbonyl]amino]methyl]-2-methylphenyl]phenyl]methyl]-2,5-diazabicyclo[2.2.1]heptane-2-carboxylate (CID 86633351) is tert-butyl (1S,4S)-5-[[3-[5-[[[6-[[1,6-diethyl-4-(oxan-4-ylamino)pyrazolo[3,4-b]pyridin-5-yl]methylcarbamoyl]pyridine-2-carbonyl]amino]methyl]-2-methylphenyl]phenyl]methyl]-2,5-diazabicyclo[2.2.1]heptane-2-carboxylate.

What is the SMILES notation for tert-butyl (1S,4S)-5-[[3-[5-[[[6-[[1,6-diethyl-4-(oxan-4-ylamino)pyrazolo[3,4-b]pyridin-5-yl]methylcarbamoyl]pyridine-2-carbonyl]amino]methyl]-2-methylphenyl]phenyl]methyl]-2,5-diazabicyclo[2.2.1]heptane-2-carboxylate?

The canonical SMILES for tert-butyl (1S,4S)-5-[[3-[5-[[[6-[[1,6-diethyl-4-(oxan-4-ylamino)pyrazolo[3,4-b]pyridin-5-yl]methylcarbamoyl]pyridine-2-carbonyl]amino]methyl]-2-methylphenyl]phenyl]methyl]-2,5-diazabicyclo[2.2.1]heptane-2-carboxylate is CCc1nc2c(cnn2CC)c(NC2CCOCC2)c1CNC(=O)c1cccc(C(=O)NCc2ccc(C)c(-c3cccc(CN4C[C@@H]5C[C@H]4CN5C(=O)OC(C)(C)C)c3)c2)n1.

What is the InChIKey of tert-butyl (1S,4S)-5-[[3-[5-[[[6-[[1,6-diethyl-4-(oxan-4-ylamino)pyrazolo[3,4-b]pyridin-5-yl]methylcarbamoyl]pyridine-2-carbonyl]amino]methyl]-2-methylphenyl]phenyl]methyl]-2,5-diazabicyclo[2.2.1]heptane-2-carboxylate?

The InChIKey is OOLDVBBBTIJGSP-ZPGRZCPFSA-N. The full InChI is InChI=1S/C48H59N9O5/c1-7-40-38(43(52-34-17-19-61-20-18-34)39-26-51-57(8-2)44(39)54-40)25-50-46(59)42-14-10-13-41(53-42)45(58)49-24-31-16-15-30(3)37(22-31)33-12-9-11-32(21-33)27-55-28-36-23-35(55)29-56(36)47(60)62-48(4,5)6/h9-16,21-22,26,34-36H,7-8,17-20,23-25,27-29H2,1-6H3,(H,49,58)(H,50,59)(H,52,54)/t35-,36-/m0/s1.

What are the key properties of tert-butyl (1S,4S)-5-[[3-[5-[[[6-[[1,6-diethyl-4-(oxan-4-ylamino)pyrazolo[3,4-b]pyridin-5-yl]methylcarbamoyl]pyridine-2-carbonyl]amino]methyl]-2-methylphenyl]phenyl]methyl]-2,5-diazabicyclo[2.2.1]heptane-2-carboxylate?

tert-butyl (1S,4S)-5-[[3-[5-[[[6-[[1,6-diethyl-4-(oxan-4-ylamino)pyrazolo[3,4-b]pyridin-5-yl]methylcarbamoyl]pyridine-2-carbonyl]amino]methyl]-2-methylphenyl]phenyl]methyl]-2,5-diazabicyclo[2.2.1]heptane-2-carboxylate has a molecular weight of 842.06 g/mol, XLogP of 7.03, 13 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl (1S,4S)-5-[[3-[5-[[[6-[[1,6-diethyl-4-(oxan-4-ylamino)pyrazolo[3,4-b]pyridin-5-yl]methylcarbamoyl]pyridine-2-carbonyl]amino]methyl]-2-methylphenyl]phenyl]methyl]-2,5-diazabicyclo[2.2.1]heptane-2-carboxylate is sourced from PubChem (CID 86633351), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).