tert-butyl (5R)-2,2-dimethyl-5-[2-methyl-1-[7-[(2-methylpropan-2-yl)oxycarbonyl-[[3-[[3-(prop-2-enoylamino)benzoyl]amino]phenyl]methyl]amino]-3-propan-2-ylpyrazolo[1,5-a]pyrimidin-5-yl]oxypropan-2-yl]piperidine-1-carboxylate

C47H63N7O7 — CID 170358204

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

tert-butyl (5R)-2,2-dimethyl-5-[2-methyl-1-[7-[(2-methylpropan-2-yl)oxycarbonyl-[[3-[[3-(prop-2-enoylamino)benzoyl]amino]phenyl]methyl]amino]-3-propan-2-ylpyrazolo[1,5-a]pyrimidin-5-yl]oxypropan-2-yl]piperidine-1-carboxylate (PubChem CID 170358204) has the molecular formula C47H63N7O7 and a molecular weight of 838.06 g/mol. Its IUPAC name is tert-butyl (5R)-2,2-dimethyl-5-[2-methyl-1-[7-[(2-methylpropan-2-yl)oxycarbonyl-[[3-[[3-(prop-2-enoylamino)benzoyl]amino]phenyl]methyl]amino]-3-propan-2-ylpyrazolo[1,5-a]pyrimidin-5-yl]oxypropan-2-yl]piperidine-1-carboxylate.

Molecular Properties

• Compound Name: tert-butyl (5R)-2,2-dimethyl-5-[2-methyl-1-[7-[(2-methylpropan-2-yl)oxycarbonyl-[[3-[[3-(prop-2-enoylamino)benzoyl]amino]phenyl]methyl]amino]-3-propan-2-ylpyrazolo[1,5-a]pyrimidin-5-yl]oxypropan-2-yl]piperidine-1-carboxylate
• PubChem CID: 170358204
• Molecular Formula: C47H63N7O7
• Molecular Weight: 838.06 g/mol
• Exact Mass: 837.48
• IUPAC Name: tert-butyl (5R)-2,2-dimethyl-5-[2-methyl-1-[7-[(2-methylpropan-2-yl)oxycarbonyl-[[3-[[3-(prop-2-enoylamino)benzoyl]amino]phenyl]methyl]amino]-3-propan-2-ylpyrazolo[1,5-a]pyrimidin-5-yl]oxypropan-2-yl]piperidine-1-carboxylate
• SMILES: C=CC(=O)Nc1cccc(C(=O)Nc2cccc(CN(C(=O)OC(C)(C)C)c3cc(OCC(C)(C)[C@H]4CCC(C)(C)N(C(=O)OC(C)(C)C)C4)nc4c(C(C)C)cnn34)c2)c1
• InChI: InChI=1S/C47H63N7O7/c1-14-37(55)49-35-20-16-18-32(24-35)41(56)50-34-19-15-17-31(23-34)27-52(42(57)60-44(4,5)6)39-25-38(51-40-36(30(2)3)26-48-54(39)40)59-29-46(10,11)33-21-22-47(12,13)53(28-33)43(58)61-45(7,8)9/h14-20,23-26,30,33H,1,21-22,27-29H2,2-13H3,(H,49,55)(H,50,56)/t33-/m0/s1
• InChIKey: UVIOHUVDLNOMCZ-XIFFEERXSA-N
• XLogP: 10.00
• TPSA: 156.70 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 12
• Heavy Atoms: 61
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	838.06
LogP ≤ 5	10.00
H-Bond Donors ≤ 5	2
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 (5R)-2,2-dimethyl-5-[2-methyl-1-[7-[(2-methylpropan-2-yl)oxycarbonyl-[[3-[[3-(prop-2-enoylamino)benzoyl]amino]phenyl]methyl]amino]-3-propan-2-ylpyrazolo[1,5-a]pyrimidin-5-yl]oxypropan-2-yl]piperidine-1-carboxylate?

The IUPAC name of tert-butyl (5R)-2,2-dimethyl-5-[2-methyl-1-[7-[(2-methylpropan-2-yl)oxycarbonyl-[[3-[[3-(prop-2-enoylamino)benzoyl]amino]phenyl]methyl]amino]-3-propan-2-ylpyrazolo[1,5-a]pyrimidin-5-yl]oxypropan-2-yl]piperidine-1-carboxylate (CID 170358204) is tert-butyl (5R)-2,2-dimethyl-5-[2-methyl-1-[7-[(2-methylpropan-2-yl)oxycarbonyl-[[3-[[3-(prop-2-enoylamino)benzoyl]amino]phenyl]methyl]amino]-3-propan-2-ylpyrazolo[1,5-a]pyrimidin-5-yl]oxypropan-2-yl]piperidine-1-carboxylate.

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

The canonical SMILES for tert-butyl (5R)-2,2-dimethyl-5-[2-methyl-1-[7-[(2-methylpropan-2-yl)oxycarbonyl-[[3-[[3-(prop-2-enoylamino)benzoyl]amino]phenyl]methyl]amino]-3-propan-2-ylpyrazolo[1,5-a]pyrimidin-5-yl]oxypropan-2-yl]piperidine-1-carboxylate is C=CC(=O)Nc1cccc(C(=O)Nc2cccc(CN(C(=O)OC(C)(C)C)c3cc(OCC(C)(C)[C@H]4CCC(C)(C)N(C(=O)OC(C)(C)C)C4)nc4c(C(C)C)cnn34)c2)c1.

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

The InChIKey is UVIOHUVDLNOMCZ-XIFFEERXSA-N. The full InChI is InChI=1S/C47H63N7O7/c1-14-37(55)49-35-20-16-18-32(24-35)41(56)50-34-19-15-17-31(23-34)27-52(42(57)60-44(4,5)6)39-25-38(51-40-36(30(2)3)26-48-54(39)40)59-29-46(10,11)33-21-22-47(12,13)53(28-33)43(58)61-45(7,8)9/h14-20,23-26,30,33H,1,21-22,27-29H2,2-13H3,(H,49,55)(H,50,56)/t33-/m0/s1.

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

tert-butyl (5R)-2,2-dimethyl-5-[2-methyl-1-[7-[(2-methylpropan-2-yl)oxycarbonyl-[[3-[[3-(prop-2-enoylamino)benzoyl]amino]phenyl]methyl]amino]-3-propan-2-ylpyrazolo[1,5-a]pyrimidin-5-yl]oxypropan-2-yl]piperidine-1-carboxylate has a molecular weight of 838.06 g/mol, XLogP of 10.00, 12 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl (5R)-2,2-dimethyl-5-[2-methyl-1-[7-[(2-methylpropan-2-yl)oxycarbonyl-[[3-[[3-(prop-2-enoylamino)benzoyl]amino]phenyl]methyl]amino]-3-propan-2-ylpyrazolo[1,5-a]pyrimidin-5-yl]oxypropan-2-yl]piperidine-1-carboxylate is sourced from PubChem (CID 170358204), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).