tert-butyl (1R,2S)-2-[3-[[5-ethoxy-2-(1,3-thiazol-2-yl)pyrimidin-4-yl]amino]-1-[(2-methylpropan-2-yl)oxycarbonyl]indazol-6-yl]-5'-methoxy-2'-oxospiro[cyclopropane-1,3'-indole]-1'-carboxylate

C37H39N7O7S — CID 171506898

About tert-butyl (1R,2S)-2-[3-[[5-ethoxy-2-(1,3-thiazol-2-yl)pyrimidin-4-yl]amino]-1-[(2-methylpropan-2-yl)oxycarbonyl]indazol-6-yl]-5'-methoxy-2'-oxospiro[cyclopropane-1,3'-indole]-1'-carboxylate

tert-butyl (1R,2S)-2-[3-[[5-ethoxy-2-(1,3-thiazol-2-yl)pyrimidin-4-yl]amino]-1-[(2-methylpropan-2-yl)oxycarbonyl]indazol-6-yl]-5'-methoxy-2'-oxospiro[cyclopropane-1,3'-indole]-1'-carboxylate (PubChem CID 171506898) has the molecular formula C37H39N7O7S and a molecular weight of 725.83 g/mol. Its IUPAC name is tert-butyl (1R,2S)-2-[3-[[5-ethoxy-2-(1,3-thiazol-2-yl)pyrimidin-4-yl]amino]-1-[(2-methylpropan-2-yl)oxycarbonyl]indazol-6-yl]-5'-methoxy-2'-oxospiro[cyclopropane-1,3'-indole]-1'-carboxylate.

Molecular Properties

• Compound Name: tert-butyl (1R,2S)-2-[3-[[5-ethoxy-2-(1,3-thiazol-2-yl)pyrimidin-4-yl]amino]-1-[(2-methylpropan-2-yl)oxycarbonyl]indazol-6-yl]-5'-methoxy-2'-oxospiro[cyclopropane-1,3'-indole]-1'-carboxylate
• PubChem CID: 171506898
• Molecular Formula: C37H39N7O7S
• Molecular Weight: 725.83 g/mol
• Exact Mass: 725.26
• IUPAC Name: tert-butyl (1R,2S)-2-[3-[[5-ethoxy-2-(1,3-thiazol-2-yl)pyrimidin-4-yl]amino]-1-[(2-methylpropan-2-yl)oxycarbonyl]indazol-6-yl]-5'-methoxy-2'-oxospiro[cyclopropane-1,3'-indole]-1'-carboxylate
• SMILES: CCOc1cnc(-c2nccs2)nc1Nc1nn(C(=O)OC(C)(C)C)c2cc([C@@H]3C[C@@]34C(=O)N(C(=O)OC(C)(C)C)c3ccc(OC)cc34)ccc12
• InChI: InChI=1S/C37H39N7O7S/c1-9-49-27-19-39-30(31-38-14-15-52-31)41-29(27)40-28-22-12-10-20(16-26(22)44(42-28)34(47)51-36(5,6)7)24-18-37(24)23-17-21(48-8)11-13-25(23)43(32(37)45)33(46)50-35(2,3)4/h10-17,19,24H,9,18H2,1-8H3,(H,39,40,41,42)/t24-,37-/m0/s1
• InChIKey: ZHVOVXPCOSLFEK-JCKZUQBPSA-N
• XLogP: 7.59
• TPSA: 159.89 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 14
• Rotatable Bonds: 7
• Heavy Atoms: 52
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	725.83
LogP ≤ 5	7.59
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	14

Frequently Asked Questions

What is the IUPAC name of tert-butyl (1R,2S)-2-[3-[[5-ethoxy-2-(1,3-thiazol-2-yl)pyrimidin-4-yl]amino]-1-[(2-methylpropan-2-yl)oxycarbonyl]indazol-6-yl]-5'-methoxy-2'-oxospiro[cyclopropane-1,3'-indole]-1'-carboxylate?

The IUPAC name of tert-butyl (1R,2S)-2-[3-[[5-ethoxy-2-(1,3-thiazol-2-yl)pyrimidin-4-yl]amino]-1-[(2-methylpropan-2-yl)oxycarbonyl]indazol-6-yl]-5'-methoxy-2'-oxospiro[cyclopropane-1,3'-indole]-1'-carboxylate (CID 171506898) is tert-butyl (1R,2S)-2-[3-[[5-ethoxy-2-(1,3-thiazol-2-yl)pyrimidin-4-yl]amino]-1-[(2-methylpropan-2-yl)oxycarbonyl]indazol-6-yl]-5'-methoxy-2'-oxospiro[cyclopropane-1,3'-indole]-1'-carboxylate.

What is the SMILES notation for tert-butyl (1R,2S)-2-[3-[[5-ethoxy-2-(1,3-thiazol-2-yl)pyrimidin-4-yl]amino]-1-[(2-methylpropan-2-yl)oxycarbonyl]indazol-6-yl]-5'-methoxy-2'-oxospiro[cyclopropane-1,3'-indole]-1'-carboxylate?

The canonical SMILES for tert-butyl (1R,2S)-2-[3-[[5-ethoxy-2-(1,3-thiazol-2-yl)pyrimidin-4-yl]amino]-1-[(2-methylpropan-2-yl)oxycarbonyl]indazol-6-yl]-5'-methoxy-2'-oxospiro[cyclopropane-1,3'-indole]-1'-carboxylate is CCOc1cnc(-c2nccs2)nc1Nc1nn(C(=O)OC(C)(C)C)c2cc([C@@H]3C[C@@]34C(=O)N(C(=O)OC(C)(C)C)c3ccc(OC)cc34)ccc12.

What is the InChIKey of tert-butyl (1R,2S)-2-[3-[[5-ethoxy-2-(1,3-thiazol-2-yl)pyrimidin-4-yl]amino]-1-[(2-methylpropan-2-yl)oxycarbonyl]indazol-6-yl]-5'-methoxy-2'-oxospiro[cyclopropane-1,3'-indole]-1'-carboxylate?

The InChIKey is ZHVOVXPCOSLFEK-JCKZUQBPSA-N. The full InChI is InChI=1S/C37H39N7O7S/c1-9-49-27-19-39-30(31-38-14-15-52-31)41-29(27)40-28-22-12-10-20(16-26(22)44(42-28)34(47)51-36(5,6)7)24-18-37(24)23-17-21(48-8)11-13-25(23)43(32(37)45)33(46)50-35(2,3)4/h10-17,19,24H,9,18H2,1-8H3,(H,39,40,41,42)/t24-,37-/m0/s1.

What are the key properties of tert-butyl (1R,2S)-2-[3-[[5-ethoxy-2-(1,3-thiazol-2-yl)pyrimidin-4-yl]amino]-1-[(2-methylpropan-2-yl)oxycarbonyl]indazol-6-yl]-5'-methoxy-2'-oxospiro[cyclopropane-1,3'-indole]-1'-carboxylate?

tert-butyl (1R,2S)-2-[3-[[5-ethoxy-2-(1,3-thiazol-2-yl)pyrimidin-4-yl]amino]-1-[(2-methylpropan-2-yl)oxycarbonyl]indazol-6-yl]-5'-methoxy-2'-oxospiro[cyclopropane-1,3'-indole]-1'-carboxylate has a molecular weight of 725.83 g/mol, XLogP of 7.59, 7 rotatable bonds, 1 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl (1R,2S)-2-[3-[[5-ethoxy-2-(1,3-thiazol-2-yl)pyrimidin-4-yl]amino]-1-[(2-methylpropan-2-yl)oxycarbonyl]indazol-6-yl]-5'-methoxy-2'-oxospiro[cyclopropane-1,3'-indole]-1'-carboxylate is sourced from PubChem (CID 171506898), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).