tert-butyl (2S,5S)-2-[(2,4-dimethoxyphenyl)methylcarbamoyl]-5-[7-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(1-methylpyrazol-4-yl)pyrazolo[1,5-a]pyrimidin-5-yl]piperidine-1-carboxylate

C35H46N8O7 — CID 58853456

IUPACtert-butyl (2S,5S)-2-[(2,4-dimethoxyphenyl)methylcarbamoyl]-5-[7-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(1-methylpyrazol-4-yl)pyrazolo[1,5-a]pyrimidin-5-yl]piperidine-1-carboxylate
SMILESCOc1ccc(CNC(=O)[C@@H]2CC[C@H](c3cc(NC(=O)OC(C)(C)C)n4ncc(-c5cnn(C)c5)c4n3)CN2C(=O)OC(C)(C)C)c(OC)c1
InChIInChI=1S/C35H46N8O7/c1-34(2,3)49-32(45)40-29-15-26(39-30-25(18-38-43(29)30)23-17-37-41(7)19-23)22-11-13-27(42(20-22)33(46)50-35(4,5)6)31(44)36-16-21-10-12-24(47-8)14-28(21)48-9/h10,12,14-15,17-19,22,27H,11,13,16,20H2,1-9H3,(H,36,44)(H,40,45)/t22-,27-/m0/s1
InChIKeyNOYDGSZWJRFPMZ-CUNXSJBXSA-N
MW690.80 g/mol
LogP5.29
Rot. Bonds8

About tert-butyl (2S,5S)-2-[(2,4-dimethoxyphenyl)methylcarbamoyl]-5-[7-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(1-methylpyrazol-4-yl)pyrazolo[1,5-a]pyrimidin-5-yl]piperidine-1-carboxylate

tert-butyl (2S,5S)-2-[(2,4-dimethoxyphenyl)methylcarbamoyl]-5-[7-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(1-methylpyrazol-4-yl)pyrazolo[1,5-a]pyrimidin-5-yl]piperidine-1-carboxylate (PubChem CID 58853456) has the molecular formula C35H46N8O7 and a molecular weight of 690.80 g/mol. Its IUPAC name is tert-butyl (2S,5S)-2-[(2,4-dimethoxyphenyl)methylcarbamoyl]-5-[7-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(1-methylpyrazol-4-yl)pyrazolo[1,5-a]pyrimidin-5-yl]piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (2S,5S)-2-[(2,4-dimethoxyphenyl)methylcarbamoyl]-5-[7-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(1-methylpyrazol-4-yl)pyrazolo[1,5-a]pyrimidin-5-yl]piperidine-1-carboxylate
PubChem CID58853456
Molecular FormulaC35H46N8O7
Molecular Weight690.80 g/mol
Exact Mass690.35
IUPAC Nametert-butyl (2S,5S)-2-[(2,4-dimethoxyphenyl)methylcarbamoyl]-5-[7-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(1-methylpyrazol-4-yl)pyrazolo[1,5-a]pyrimidin-5-yl]piperidine-1-carboxylate
SMILESCOc1ccc(CNC(=O)[C@@H]2CC[C@H](c3cc(NC(=O)OC(C)(C)C)n4ncc(-c5cnn(C)c5)c4n3)CN2C(=O)OC(C)(C)C)c(OC)c1
InChIInChI=1S/C35H46N8O7/c1-34(2,3)49-32(45)40-29-15-26(39-30-25(18-38-43(29)30)23-17-37-41(7)19-23)22-11-13-27(42(20-22)33(46)50-35(4,5)6)31(44)36-16-21-10-12-24(47-8)14-28(21)48-9/h10,12,14-15,17-19,22,27H,11,13,16,20H2,1-9H3,(H,36,44)(H,40,45)/t22-,27-/m0/s1
InChIKeyNOYDGSZWJRFPMZ-CUNXSJBXSA-N
XLogP5.29
TPSA163.44 Ų
H-Bond Donors2
H-Bond Acceptors12
Rotatable Bonds8
Heavy Atoms50
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500690.80
LogP ≤ 55.29
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1012

Analyze tert-butyl (2S,5S)-2-[(2,4-dimethoxyphenyl)methylcarbamoyl]-5-[7-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(1-methylpyrazol-4-yl)pyrazolo[1,5-a]pyrimidin-5-yl]piperidine-1-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of tert-butyl (2S,5S)-2-[(2,4-dimethoxyphenyl)methylcarbamoyl]-5-[7-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(1-methylpyrazol-4-yl)pyrazolo[1,5-a]pyrimidin-5-yl]piperidine-1-carboxylate?
The IUPAC name of tert-butyl (2S,5S)-2-[(2,4-dimethoxyphenyl)methylcarbamoyl]-5-[7-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(1-methylpyrazol-4-yl)pyrazolo[1,5-a]pyrimidin-5-yl]piperidine-1-carboxylate (CID 58853456) is tert-butyl (2S,5S)-2-[(2,4-dimethoxyphenyl)methylcarbamoyl]-5-[7-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(1-methylpyrazol-4-yl)pyrazolo[1,5-a]pyrimidin-5-yl]piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl (2S,5S)-2-[(2,4-dimethoxyphenyl)methylcarbamoyl]-5-[7-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(1-methylpyrazol-4-yl)pyrazolo[1,5-a]pyrimidin-5-yl]piperidine-1-carboxylate?
The canonical SMILES for tert-butyl (2S,5S)-2-[(2,4-dimethoxyphenyl)methylcarbamoyl]-5-[7-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(1-methylpyrazol-4-yl)pyrazolo[1,5-a]pyrimidin-5-yl]piperidine-1-carboxylate is COc1ccc(CNC(=O)[C@@H]2CC[C@H](c3cc(NC(=O)OC(C)(C)C)n4ncc(-c5cnn(C)c5)c4n3)CN2C(=O)OC(C)(C)C)c(OC)c1.
What is the InChIKey of tert-butyl (2S,5S)-2-[(2,4-dimethoxyphenyl)methylcarbamoyl]-5-[7-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(1-methylpyrazol-4-yl)pyrazolo[1,5-a]pyrimidin-5-yl]piperidine-1-carboxylate?
The InChIKey is NOYDGSZWJRFPMZ-CUNXSJBXSA-N. The full InChI is InChI=1S/C35H46N8O7/c1-34(2,3)49-32(45)40-29-15-26(39-30-25(18-38-43(29)30)23-17-37-41(7)19-23)22-11-13-27(42(20-22)33(46)50-35(4,5)6)31(44)36-16-21-10-12-24(47-8)14-28(21)48-9/h10,12,14-15,17-19,22,27H,11,13,16,20H2,1-9H3,(H,36,44)(H,40,45)/t22-,27-/m0/s1.
What are the key properties of tert-butyl (2S,5S)-2-[(2,4-dimethoxyphenyl)methylcarbamoyl]-5-[7-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(1-methylpyrazol-4-yl)pyrazolo[1,5-a]pyrimidin-5-yl]piperidine-1-carboxylate?
tert-butyl (2S,5S)-2-[(2,4-dimethoxyphenyl)methylcarbamoyl]-5-[7-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(1-methylpyrazol-4-yl)pyrazolo[1,5-a]pyrimidin-5-yl]piperidine-1-carboxylate has a molecular weight of 690.80 g/mol, XLogP of 5.29, 8 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2S,5S)-2-[(2,4-dimethoxyphenyl)methylcarbamoyl]-5-[7-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(1-methylpyrazol-4-yl)pyrazolo[1,5-a]pyrimidin-5-yl]piperidine-1-carboxylate is sourced from PubChem (CID 58853456), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).