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

C36H40ClN7O8S — CID 166129108

About tert-butyl (1R,2S)-2-[3-[[5-chloro-6-(1,1-dioxo-1,4-thiazinan-4-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-chloro-6-(1,1-dioxo-1,4-thiazinan-4-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 166129108) has the molecular formula C36H40ClN7O8S and a molecular weight of 766.28 g/mol. Its IUPAC name is tert-butyl (1R,2S)-2-[3-[[5-chloro-6-(1,1-dioxo-1,4-thiazinan-4-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-chloro-6-(1,1-dioxo-1,4-thiazinan-4-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: 166129108
• Molecular Formula: C36H40ClN7O8S
• Molecular Weight: 766.28 g/mol
• Exact Mass: 765.23
• IUPAC Name: tert-butyl (1R,2S)-2-[3-[[5-chloro-6-(1,1-dioxo-1,4-thiazinan-4-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: COc1ccc2c(c1)[C@]1(C[C@H]1c1ccc3c(Nc4ncnc(N5CCS(=O)(=O)CC5)c4Cl)nn(C(=O)OC(C)(C)C)c3c1)C(=O)N2C(=O)OC(C)(C)C
• InChI: InChI=1S/C36H40ClN7O8S/c1-34(2,3)51-32(46)43-25-11-9-21(50-7)17-23(25)36(31(43)45)18-24(36)20-8-10-22-26(16-20)44(33(47)52-35(4,5)6)41-28(22)40-29-27(37)30(39-19-38-29)42-12-14-53(48,49)15-13-42/h8-11,16-17,19,24H,12-15,18H2,1-7H3,(H,38,39,40,41)/t24-,36-/m0/s1
• InChIKey: NMWYHBBJOVLVLG-TVYQXRCNSA-N
• XLogP: 5.96
• TPSA: 175.15 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 14
• Rotatable Bonds: 5
• Heavy Atoms: 53
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	766.28
LogP ≤ 5	5.96
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-chloro-6-(1,1-dioxo-1,4-thiazinan-4-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-chloro-6-(1,1-dioxo-1,4-thiazinan-4-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 166129108) is tert-butyl (1R,2S)-2-[3-[[5-chloro-6-(1,1-dioxo-1,4-thiazinan-4-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-chloro-6-(1,1-dioxo-1,4-thiazinan-4-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-chloro-6-(1,1-dioxo-1,4-thiazinan-4-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 COc1ccc2c(c1)[C@]1(C[C@H]1c1ccc3c(Nc4ncnc(N5CCS(=O)(=O)CC5)c4Cl)nn(C(=O)OC(C)(C)C)c3c1)C(=O)N2C(=O)OC(C)(C)C.

What is the InChIKey of tert-butyl (1R,2S)-2-[3-[[5-chloro-6-(1,1-dioxo-1,4-thiazinan-4-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 NMWYHBBJOVLVLG-TVYQXRCNSA-N. The full InChI is InChI=1S/C36H40ClN7O8S/c1-34(2,3)51-32(46)43-25-11-9-21(50-7)17-23(25)36(31(43)45)18-24(36)20-8-10-22-26(16-20)44(33(47)52-35(4,5)6)41-28(22)40-29-27(37)30(39-19-38-29)42-12-14-53(48,49)15-13-42/h8-11,16-17,19,24H,12-15,18H2,1-7H3,(H,38,39,40,41)/t24-,36-/m0/s1.

What are the key properties of tert-butyl (1R,2S)-2-[3-[[5-chloro-6-(1,1-dioxo-1,4-thiazinan-4-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-chloro-6-(1,1-dioxo-1,4-thiazinan-4-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 766.28 g/mol, XLogP of 5.96, 5 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-chloro-6-(1,1-dioxo-1,4-thiazinan-4-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 166129108), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).