tert-butyl (3R,4R)-3-hydroxy-4-[[[7-[[3-(3-methylbut-2-enoylamino)phenyl]methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-propan-2-ylpyrazolo[1,5-a]pyrimidin-5-yl]amino]methyl]piperidine-1-carboxylate

C37H53N7O6 — CID 170599102

About tert-butyl (3R,4R)-3-hydroxy-4-[[[7-[[3-(3-methylbut-2-enoylamino)phenyl]methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-propan-2-ylpyrazolo[1,5-a]pyrimidin-5-yl]amino]methyl]piperidine-1-carboxylate

tert-butyl (3R,4R)-3-hydroxy-4-[[[7-[[3-(3-methylbut-2-enoylamino)phenyl]methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-propan-2-ylpyrazolo[1,5-a]pyrimidin-5-yl]amino]methyl]piperidine-1-carboxylate (PubChem CID 170599102) has the molecular formula C37H53N7O6 and a molecular weight of 691.87 g/mol. Its IUPAC name is tert-butyl (3R,4R)-3-hydroxy-4-[[[7-[[3-(3-methylbut-2-enoylamino)phenyl]methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-propan-2-ylpyrazolo[1,5-a]pyrimidin-5-yl]amino]methyl]piperidine-1-carboxylate.

Molecular Properties

• Compound Name: tert-butyl (3R,4R)-3-hydroxy-4-[[[7-[[3-(3-methylbut-2-enoylamino)phenyl]methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-propan-2-ylpyrazolo[1,5-a]pyrimidin-5-yl]amino]methyl]piperidine-1-carboxylate
• PubChem CID: 170599102
• Molecular Formula: C37H53N7O6
• Molecular Weight: 691.87 g/mol
• Exact Mass: 691.41
• IUPAC Name: tert-butyl (3R,4R)-3-hydroxy-4-[[[7-[[3-(3-methylbut-2-enoylamino)phenyl]methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-propan-2-ylpyrazolo[1,5-a]pyrimidin-5-yl]amino]methyl]piperidine-1-carboxylate
• SMILES: CC(C)=CC(=O)Nc1cccc(CN(C(=O)OC(C)(C)C)c2cc(NC[C@H]3CCN(C(=O)OC(C)(C)C)C[C@@H]3O)nc3c(C(C)C)cnn23)c1
• InChI: InChI=1S/C37H53N7O6/c1-23(2)16-31(46)40-27-13-11-12-25(17-27)21-43(35(48)50-37(8,9)10)32-18-30(41-33-28(24(3)4)20-39-44(32)33)38-19-26-14-15-42(22-29(26)45)34(47)49-36(5,6)7/h11-13,16-18,20,24,26,29,45H,14-15,19,21-22H2,1-10H3,(H,38,41)(H,40,46)/t26-,29+/m1/s1
• InChIKey: RKDGIZFGIQKHFV-UHSQPCAPSA-N
• XLogP: 6.73
• TPSA: 150.63 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 10
• Rotatable Bonds: 9
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	691.87
LogP ≤ 5	6.73
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of tert-butyl (3R,4R)-3-hydroxy-4-[[[7-[[3-(3-methylbut-2-enoylamino)phenyl]methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-propan-2-ylpyrazolo[1,5-a]pyrimidin-5-yl]amino]methyl]piperidine-1-carboxylate?

The IUPAC name of tert-butyl (3R,4R)-3-hydroxy-4-[[[7-[[3-(3-methylbut-2-enoylamino)phenyl]methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-propan-2-ylpyrazolo[1,5-a]pyrimidin-5-yl]amino]methyl]piperidine-1-carboxylate (CID 170599102) is tert-butyl (3R,4R)-3-hydroxy-4-[[[7-[[3-(3-methylbut-2-enoylamino)phenyl]methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-propan-2-ylpyrazolo[1,5-a]pyrimidin-5-yl]amino]methyl]piperidine-1-carboxylate.

What is the SMILES notation for tert-butyl (3R,4R)-3-hydroxy-4-[[[7-[[3-(3-methylbut-2-enoylamino)phenyl]methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-propan-2-ylpyrazolo[1,5-a]pyrimidin-5-yl]amino]methyl]piperidine-1-carboxylate?

The canonical SMILES for tert-butyl (3R,4R)-3-hydroxy-4-[[[7-[[3-(3-methylbut-2-enoylamino)phenyl]methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-propan-2-ylpyrazolo[1,5-a]pyrimidin-5-yl]amino]methyl]piperidine-1-carboxylate is CC(C)=CC(=O)Nc1cccc(CN(C(=O)OC(C)(C)C)c2cc(NC[C@H]3CCN(C(=O)OC(C)(C)C)C[C@@H]3O)nc3c(C(C)C)cnn23)c1.

What is the InChIKey of tert-butyl (3R,4R)-3-hydroxy-4-[[[7-[[3-(3-methylbut-2-enoylamino)phenyl]methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-propan-2-ylpyrazolo[1,5-a]pyrimidin-5-yl]amino]methyl]piperidine-1-carboxylate?

The InChIKey is RKDGIZFGIQKHFV-UHSQPCAPSA-N. The full InChI is InChI=1S/C37H53N7O6/c1-23(2)16-31(46)40-27-13-11-12-25(17-27)21-43(35(48)50-37(8,9)10)32-18-30(41-33-28(24(3)4)20-39-44(32)33)38-19-26-14-15-42(22-29(26)45)34(47)49-36(5,6)7/h11-13,16-18,20,24,26,29,45H,14-15,19,21-22H2,1-10H3,(H,38,41)(H,40,46)/t26-,29+/m1/s1.

What are the key properties of tert-butyl (3R,4R)-3-hydroxy-4-[[[7-[[3-(3-methylbut-2-enoylamino)phenyl]methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-propan-2-ylpyrazolo[1,5-a]pyrimidin-5-yl]amino]methyl]piperidine-1-carboxylate?

tert-butyl (3R,4R)-3-hydroxy-4-[[[7-[[3-(3-methylbut-2-enoylamino)phenyl]methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-propan-2-ylpyrazolo[1,5-a]pyrimidin-5-yl]amino]methyl]piperidine-1-carboxylate has a molecular weight of 691.87 g/mol, XLogP of 6.73, 9 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl (3R,4R)-3-hydroxy-4-[[[7-[[3-(3-methylbut-2-enoylamino)phenyl]methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-propan-2-ylpyrazolo[1,5-a]pyrimidin-5-yl]amino]methyl]piperidine-1-carboxylate is sourced from PubChem (CID 170599102), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).