tert-butyl (3R,4R)-4-[[[7-[[(1S)-1-(5-chloro-1,3-benzothiazol-2-yl)ethyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-propan-2-ylpyrazolo[1,5-a]pyrimidin-5-yl]amino]methyl]-3-hydroxypiperidine-1-carboxylate

C34H46ClN7O5S — CID 175848507

About tert-butyl (3R,4R)-4-[[[7-[[(1S)-1-(5-chloro-1,3-benzothiazol-2-yl)ethyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-propan-2-ylpyrazolo[1,5-a]pyrimidin-5-yl]amino]methyl]-3-hydroxypiperidine-1-carboxylate

tert-butyl (3R,4R)-4-[[[7-[[(1S)-1-(5-chloro-1,3-benzothiazol-2-yl)ethyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-propan-2-ylpyrazolo[1,5-a]pyrimidin-5-yl]amino]methyl]-3-hydroxypiperidine-1-carboxylate (PubChem CID 175848507) has the molecular formula C34H46ClN7O5S and a molecular weight of 700.31 g/mol. Its IUPAC name is tert-butyl (3R,4R)-4-[[[7-[[(1S)-1-(5-chloro-1,3-benzothiazol-2-yl)ethyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-propan-2-ylpyrazolo[1,5-a]pyrimidin-5-yl]amino]methyl]-3-hydroxypiperidine-1-carboxylate.

Molecular Properties

• Compound Name: tert-butyl (3R,4R)-4-[[[7-[[(1S)-1-(5-chloro-1,3-benzothiazol-2-yl)ethyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-propan-2-ylpyrazolo[1,5-a]pyrimidin-5-yl]amino]methyl]-3-hydroxypiperidine-1-carboxylate
• PubChem CID: 175848507
• Molecular Formula: C34H46ClN7O5S
• Molecular Weight: 700.31 g/mol
• Exact Mass: 699.30
• IUPAC Name: tert-butyl (3R,4R)-4-[[[7-[[(1S)-1-(5-chloro-1,3-benzothiazol-2-yl)ethyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-propan-2-ylpyrazolo[1,5-a]pyrimidin-5-yl]amino]methyl]-3-hydroxypiperidine-1-carboxylate
• SMILES: CC(C)c1cnn2c(N(C(=O)OC(C)(C)C)[C@@H](C)c3nc4cc(Cl)ccc4s3)cc(NC[C@H]3CCN(C(=O)OC(C)(C)C)C[C@@H]3O)nc12
• InChI: InChI=1S/C34H46ClN7O5S/c1-19(2)23-17-37-42-28(41(32(45)47-34(7,8)9)20(3)30-38-24-14-22(35)10-11-26(24)48-30)15-27(39-29(23)42)36-16-21-12-13-40(18-25(21)43)31(44)46-33(4,5)6/h10-11,14-15,17,19-21,25,43H,12-13,16,18H2,1-9H3,(H,36,39)/t20-,21+,25-/m0/s1
• InChIKey: OIZYPUVDJJEQDA-BKSPAHHJSA-N
• XLogP: 7.65
• TPSA: 134.42 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 11
• Rotatable Bonds: 7
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	700.31
LogP ≤ 5	7.65
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	11

Frequently Asked Questions

What is the IUPAC name of tert-butyl (3R,4R)-4-[[[7-[[(1S)-1-(5-chloro-1,3-benzothiazol-2-yl)ethyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-propan-2-ylpyrazolo[1,5-a]pyrimidin-5-yl]amino]methyl]-3-hydroxypiperidine-1-carboxylate?

The IUPAC name of tert-butyl (3R,4R)-4-[[[7-[[(1S)-1-(5-chloro-1,3-benzothiazol-2-yl)ethyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-propan-2-ylpyrazolo[1,5-a]pyrimidin-5-yl]amino]methyl]-3-hydroxypiperidine-1-carboxylate (CID 175848507) is tert-butyl (3R,4R)-4-[[[7-[[(1S)-1-(5-chloro-1,3-benzothiazol-2-yl)ethyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-propan-2-ylpyrazolo[1,5-a]pyrimidin-5-yl]amino]methyl]-3-hydroxypiperidine-1-carboxylate.

What is the SMILES notation for tert-butyl (3R,4R)-4-[[[7-[[(1S)-1-(5-chloro-1,3-benzothiazol-2-yl)ethyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-propan-2-ylpyrazolo[1,5-a]pyrimidin-5-yl]amino]methyl]-3-hydroxypiperidine-1-carboxylate?

The canonical SMILES for tert-butyl (3R,4R)-4-[[[7-[[(1S)-1-(5-chloro-1,3-benzothiazol-2-yl)ethyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-propan-2-ylpyrazolo[1,5-a]pyrimidin-5-yl]amino]methyl]-3-hydroxypiperidine-1-carboxylate is CC(C)c1cnn2c(N(C(=O)OC(C)(C)C)[C@@H](C)c3nc4cc(Cl)ccc4s3)cc(NC[C@H]3CCN(C(=O)OC(C)(C)C)C[C@@H]3O)nc12.

What is the InChIKey of tert-butyl (3R,4R)-4-[[[7-[[(1S)-1-(5-chloro-1,3-benzothiazol-2-yl)ethyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-propan-2-ylpyrazolo[1,5-a]pyrimidin-5-yl]amino]methyl]-3-hydroxypiperidine-1-carboxylate?

The InChIKey is OIZYPUVDJJEQDA-BKSPAHHJSA-N. The full InChI is InChI=1S/C34H46ClN7O5S/c1-19(2)23-17-37-42-28(41(32(45)47-34(7,8)9)20(3)30-38-24-14-22(35)10-11-26(24)48-30)15-27(39-29(23)42)36-16-21-12-13-40(18-25(21)43)31(44)46-33(4,5)6/h10-11,14-15,17,19-21,25,43H,12-13,16,18H2,1-9H3,(H,36,39)/t20-,21+,25-/m0/s1.

What are the key properties of tert-butyl (3R,4R)-4-[[[7-[[(1S)-1-(5-chloro-1,3-benzothiazol-2-yl)ethyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-propan-2-ylpyrazolo[1,5-a]pyrimidin-5-yl]amino]methyl]-3-hydroxypiperidine-1-carboxylate?

tert-butyl (3R,4R)-4-[[[7-[[(1S)-1-(5-chloro-1,3-benzothiazol-2-yl)ethyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-propan-2-ylpyrazolo[1,5-a]pyrimidin-5-yl]amino]methyl]-3-hydroxypiperidine-1-carboxylate has a molecular weight of 700.31 g/mol, XLogP of 7.65, 7 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl (3R,4R)-4-[[[7-[[(1S)-1-(5-chloro-1,3-benzothiazol-2-yl)ethyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-propan-2-ylpyrazolo[1,5-a]pyrimidin-5-yl]amino]methyl]-3-hydroxypiperidine-1-carboxylate is sourced from PubChem (CID 175848507), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).