tert-butyl 6-[1-(1,3-benzothiazol-2-ylcarbamoyl)-6,8-dihydro-5H-imidazo[1,5-a]pyrazin-7-yl]-3-[1-[[3,5-dimethyl-7-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethoxy]-1-adamantyl]methyl]-5-methylpyrazol-4-yl]pyridine-2-carboxylate

C48H61N9O6S — CID 121376391

IUPACtert-butyl 6-[1-(1,3-benzothiazol-2-ylcarbamoyl)-6,8-dihydro-5H-imidazo[1,5-a]pyrazin-7-yl]-3-[1-[[3,5-dimethyl-7-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethoxy]-1-adamantyl]methyl]-5-methylpyrazol-4-yl]pyridine-2-carboxylate
SMILESCc1c(-c2ccc(N3CCn4cnc(C(=O)Nc5nc6ccccc6s5)c4C3)nc2C(=O)OC(C)(C)C)cnn1CC12CC3(C)CC(C)(C1)CC(OCCNC(=O)OC(C)(C)C)(C3)C2
InChIInChI=1S/C48H61N9O6S/c1-30-32(20-51-57(30)28-47-23-45(8)22-46(9,24-47)26-48(25-45,27-47)61-19-16-49-42(60)63-44(5,6)7)31-14-15-36(53-37(31)40(59)62-43(2,3)4)55-17-18-56-29-50-38(34(56)21-55)39(58)54-41-52-33-12-10-11-13-35(33)64-41/h10-15,20,29H,16-19,21-28H2,1-9H3,(H,49,60)(H,52,54,58)
InChIKeyCYALIGHOUYXBBO-UHFFFAOYSA-N
MW892.14 g/mol
LogP8.95
Rot. Bonds11

About tert-butyl 6-[1-(1,3-benzothiazol-2-ylcarbamoyl)-6,8-dihydro-5H-imidazo[1,5-a]pyrazin-7-yl]-3-[1-[[3,5-dimethyl-7-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethoxy]-1-adamantyl]methyl]-5-methylpyrazol-4-yl]pyridine-2-carboxylate

tert-butyl 6-[1-(1,3-benzothiazol-2-ylcarbamoyl)-6,8-dihydro-5H-imidazo[1,5-a]pyrazin-7-yl]-3-[1-[[3,5-dimethyl-7-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethoxy]-1-adamantyl]methyl]-5-methylpyrazol-4-yl]pyridine-2-carboxylate (PubChem CID 121376391) has the molecular formula C48H61N9O6S and a molecular weight of 892.14 g/mol. Its IUPAC name is tert-butyl 6-[1-(1,3-benzothiazol-2-ylcarbamoyl)-6,8-dihydro-5H-imidazo[1,5-a]pyrazin-7-yl]-3-[1-[[3,5-dimethyl-7-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethoxy]-1-adamantyl]methyl]-5-methylpyrazol-4-yl]pyridine-2-carboxylate.

Molecular Properties

Compound Nametert-butyl 6-[1-(1,3-benzothiazol-2-ylcarbamoyl)-6,8-dihydro-5H-imidazo[1,5-a]pyrazin-7-yl]-3-[1-[[3,5-dimethyl-7-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethoxy]-1-adamantyl]methyl]-5-methylpyrazol-4-yl]pyridine-2-carboxylate
PubChem CID121376391
Molecular FormulaC48H61N9O6S
Molecular Weight892.14 g/mol
Exact Mass891.45
IUPAC Nametert-butyl 6-[1-(1,3-benzothiazol-2-ylcarbamoyl)-6,8-dihydro-5H-imidazo[1,5-a]pyrazin-7-yl]-3-[1-[[3,5-dimethyl-7-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethoxy]-1-adamantyl]methyl]-5-methylpyrazol-4-yl]pyridine-2-carboxylate
SMILESCc1c(-c2ccc(N3CCn4cnc(C(=O)Nc5nc6ccccc6s5)c4C3)nc2C(=O)OC(C)(C)C)cnn1CC12CC3(C)CC(C)(C1)CC(OCCNC(=O)OC(C)(C)C)(C3)C2
InChIInChI=1S/C48H61N9O6S/c1-30-32(20-51-57(30)28-47-23-45(8)22-46(9,24-47)26-48(25-45,27-47)61-19-16-49-42(60)63-44(5,6)7)31-14-15-36(53-37(31)40(59)62-43(2,3)4)55-17-18-56-29-50-38(34(56)21-55)39(58)54-41-52-33-12-10-11-13-35(33)64-41/h10-15,20,29H,16-19,21-28H2,1-9H3,(H,49,60)(H,52,54,58)
InChIKeyCYALIGHOUYXBBO-UHFFFAOYSA-N
XLogP8.95
TPSA167.62 Ų
H-Bond Donors2
H-Bond Acceptors14
Rotatable Bonds11
Heavy Atoms64
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500892.14
LogP ≤ 58.95
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

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

Analyze tert-butyl 6-[1-(1,3-benzothiazol-2-ylcarbamoyl)-6,8-dihydro-5H-imidazo[1,5-a]pyrazin-7-yl]-3-[1-[[3,5-dimethyl-7-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethoxy]-1-adamantyl]methyl]-5-methylpyrazol-4-yl]pyridine-2-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 6-[1-(1,3-benzothiazol-2-ylcarbamoyl)-6,8-dihydro-5H-imidazo[1,5-a]pyrazin-7-yl]-3-[1-[[3,5-dimethyl-7-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethoxy]-1-adamantyl]methyl]-5-methylpyrazol-4-yl]pyridine-2-carboxylate?
The IUPAC name of tert-butyl 6-[1-(1,3-benzothiazol-2-ylcarbamoyl)-6,8-dihydro-5H-imidazo[1,5-a]pyrazin-7-yl]-3-[1-[[3,5-dimethyl-7-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethoxy]-1-adamantyl]methyl]-5-methylpyrazol-4-yl]pyridine-2-carboxylate (CID 121376391) is tert-butyl 6-[1-(1,3-benzothiazol-2-ylcarbamoyl)-6,8-dihydro-5H-imidazo[1,5-a]pyrazin-7-yl]-3-[1-[[3,5-dimethyl-7-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethoxy]-1-adamantyl]methyl]-5-methylpyrazol-4-yl]pyridine-2-carboxylate.
What is the SMILES notation for tert-butyl 6-[1-(1,3-benzothiazol-2-ylcarbamoyl)-6,8-dihydro-5H-imidazo[1,5-a]pyrazin-7-yl]-3-[1-[[3,5-dimethyl-7-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethoxy]-1-adamantyl]methyl]-5-methylpyrazol-4-yl]pyridine-2-carboxylate?
The canonical SMILES for tert-butyl 6-[1-(1,3-benzothiazol-2-ylcarbamoyl)-6,8-dihydro-5H-imidazo[1,5-a]pyrazin-7-yl]-3-[1-[[3,5-dimethyl-7-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethoxy]-1-adamantyl]methyl]-5-methylpyrazol-4-yl]pyridine-2-carboxylate is Cc1c(-c2ccc(N3CCn4cnc(C(=O)Nc5nc6ccccc6s5)c4C3)nc2C(=O)OC(C)(C)C)cnn1CC12CC3(C)CC(C)(C1)CC(OCCNC(=O)OC(C)(C)C)(C3)C2.
What is the InChIKey of tert-butyl 6-[1-(1,3-benzothiazol-2-ylcarbamoyl)-6,8-dihydro-5H-imidazo[1,5-a]pyrazin-7-yl]-3-[1-[[3,5-dimethyl-7-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethoxy]-1-adamantyl]methyl]-5-methylpyrazol-4-yl]pyridine-2-carboxylate?
The InChIKey is CYALIGHOUYXBBO-UHFFFAOYSA-N. The full InChI is InChI=1S/C48H61N9O6S/c1-30-32(20-51-57(30)28-47-23-45(8)22-46(9,24-47)26-48(25-45,27-47)61-19-16-49-42(60)63-44(5,6)7)31-14-15-36(53-37(31)40(59)62-43(2,3)4)55-17-18-56-29-50-38(34(56)21-55)39(58)54-41-52-33-12-10-11-13-35(33)64-41/h10-15,20,29H,16-19,21-28H2,1-9H3,(H,49,60)(H,52,54,58).
What are the key properties of tert-butyl 6-[1-(1,3-benzothiazol-2-ylcarbamoyl)-6,8-dihydro-5H-imidazo[1,5-a]pyrazin-7-yl]-3-[1-[[3,5-dimethyl-7-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethoxy]-1-adamantyl]methyl]-5-methylpyrazol-4-yl]pyridine-2-carboxylate?
tert-butyl 6-[1-(1,3-benzothiazol-2-ylcarbamoyl)-6,8-dihydro-5H-imidazo[1,5-a]pyrazin-7-yl]-3-[1-[[3,5-dimethyl-7-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethoxy]-1-adamantyl]methyl]-5-methylpyrazol-4-yl]pyridine-2-carboxylate has a molecular weight of 892.14 g/mol, XLogP of 8.95, 11 rotatable bonds, 2 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 6-[1-(1,3-benzothiazol-2-ylcarbamoyl)-6,8-dihydro-5H-imidazo[1,5-a]pyrazin-7-yl]-3-[1-[[3,5-dimethyl-7-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethoxy]-1-adamantyl]methyl]-5-methylpyrazol-4-yl]pyridine-2-carboxylate is sourced from PubChem (CID 121376391), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).