tert-butyl 5-[[(3',6'-dihydroxy-1-oxospiro[2-benzofuran-3,9'-xanthene]-5-yl)-formylamino]methyl]-2-[2-[2-[7-[(3-fluoro-2-pyridinyl)methylamino]-[1,3]thiazolo[5,4-d]pyrimidin-2-yl]ethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethyl]benzimidazole-1-carboxylate

C54H50FN9O10S — CID 146662457

IUPACtert-butyl 5-[[(3',6'-dihydroxy-1-oxospiro[2-benzofuran-3,9'-xanthene]-5-yl)-formylamino]methyl]-2-[2-[2-[7-[(3-fluoro-2-pyridinyl)methylamino]-[1,3]thiazolo[5,4-d]pyrimidin-2-yl]ethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethyl]benzimidazole-1-carboxylate
SMILESCC(C)(C)OC(=O)N(CCc1nc2c(NCc3ncccc3F)ncnc2s1)CCc1nc2cc(CN(C=O)c3ccc4c(c3)C3(OC4=O)c4ccc(O)cc4Oc4cc(O)ccc43)ccc2n1C(=O)OC(C)(C)C
InChIInChI=1S/C54H50FN9O10S/c1-52(2,3)73-50(69)62(21-18-45-61-46-47(58-28-59-48(46)75-45)57-26-40-38(55)8-7-19-56-40)20-17-44-60-39-22-30(9-16-41(39)64(44)51(70)74-53(4,5)6)27-63(29-65)31-10-13-34-37(23-31)54(72-49(34)68)35-14-11-32(66)24-42(35)71-43-25-33(67)12-15-36(43)54/h7-16,19,22-25,28-29,66-67H,17-18,20-21,26-27H2,1-6H3,(H,57,58,59)
InChIKeyIRIRKDGJLMWEJH-UHFFFAOYSA-N
MW1036.11 g/mol
LogP9.53
Rot. Bonds13

About tert-butyl 5-[[(3',6'-dihydroxy-1-oxospiro[2-benzofuran-3,9'-xanthene]-5-yl)-formylamino]methyl]-2-[2-[2-[7-[(3-fluoro-2-pyridinyl)methylamino]-[1,3]thiazolo[5,4-d]pyrimidin-2-yl]ethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethyl]benzimidazole-1-carboxylate

tert-butyl 5-[[(3',6'-dihydroxy-1-oxospiro[2-benzofuran-3,9'-xanthene]-5-yl)-formylamino]methyl]-2-[2-[2-[7-[(3-fluoro-2-pyridinyl)methylamino]-[1,3]thiazolo[5,4-d]pyrimidin-2-yl]ethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethyl]benzimidazole-1-carboxylate (PubChem CID 146662457) has the molecular formula C54H50FN9O10S and a molecular weight of 1036.11 g/mol. Its IUPAC name is tert-butyl 5-[[(3',6'-dihydroxy-1-oxospiro[2-benzofuran-3,9'-xanthene]-5-yl)-formylamino]methyl]-2-[2-[2-[7-[(3-fluoro-2-pyridinyl)methylamino]-[1,3]thiazolo[5,4-d]pyrimidin-2-yl]ethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethyl]benzimidazole-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 5-[[(3',6'-dihydroxy-1-oxospiro[2-benzofuran-3,9'-xanthene]-5-yl)-formylamino]methyl]-2-[2-[2-[7-[(3-fluoro-2-pyridinyl)methylamino]-[1,3]thiazolo[5,4-d]pyrimidin-2-yl]ethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethyl]benzimidazole-1-carboxylate
PubChem CID146662457
Molecular FormulaC54H50FN9O10S
Molecular Weight1036.11 g/mol
Exact Mass1035.34
IUPAC Nametert-butyl 5-[[(3',6'-dihydroxy-1-oxospiro[2-benzofuran-3,9'-xanthene]-5-yl)-formylamino]methyl]-2-[2-[2-[7-[(3-fluoro-2-pyridinyl)methylamino]-[1,3]thiazolo[5,4-d]pyrimidin-2-yl]ethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethyl]benzimidazole-1-carboxylate
SMILESCC(C)(C)OC(=O)N(CCc1nc2c(NCc3ncccc3F)ncnc2s1)CCc1nc2cc(CN(C=O)c3ccc4c(c3)C3(OC4=O)c4ccc(O)cc4Oc4cc(O)ccc43)ccc2n1C(=O)OC(C)(C)C
InChIInChI=1S/C54H50FN9O10S/c1-52(2,3)73-50(69)62(21-18-45-61-46-47(58-28-59-48(46)75-45)57-26-40-38(55)8-7-19-56-40)20-17-44-60-39-22-30(9-16-41(39)64(44)51(70)74-53(4,5)6)27-63(29-65)31-10-13-34-37(23-31)54(72-49(34)68)35-14-11-32(66)24-42(35)71-43-25-33(67)12-15-36(43)54/h7-16,19,22-25,28-29,66-67H,17-18,20-21,26-27H2,1-6H3,(H,57,58,59)
InChIKeyIRIRKDGJLMWEJH-UHFFFAOYSA-N
XLogP9.53
TPSA233.55 Ų
H-Bond Donors3
H-Bond Acceptors18
Rotatable Bonds13
Heavy Atoms75
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001036.11
LogP ≤ 59.53
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1018

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'aldehyde', 'substructure': 'N/A'}

Analyze tert-butyl 5-[[(3',6'-dihydroxy-1-oxospiro[2-benzofuran-3,9'-xanthene]-5-yl)-formylamino]methyl]-2-[2-[2-[7-[(3-fluoro-2-pyridinyl)methylamino]-[1,3]thiazolo[5,4-d]pyrimidin-2-yl]ethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethyl]benzimidazole-1-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 5-[[(3',6'-dihydroxy-1-oxospiro[2-benzofuran-3,9'-xanthene]-5-yl)-formylamino]methyl]-2-[2-[2-[7-[(3-fluoro-2-pyridinyl)methylamino]-[1,3]thiazolo[5,4-d]pyrimidin-2-yl]ethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethyl]benzimidazole-1-carboxylate?
The IUPAC name of tert-butyl 5-[[(3',6'-dihydroxy-1-oxospiro[2-benzofuran-3,9'-xanthene]-5-yl)-formylamino]methyl]-2-[2-[2-[7-[(3-fluoro-2-pyridinyl)methylamino]-[1,3]thiazolo[5,4-d]pyrimidin-2-yl]ethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethyl]benzimidazole-1-carboxylate (CID 146662457) is tert-butyl 5-[[(3',6'-dihydroxy-1-oxospiro[2-benzofuran-3,9'-xanthene]-5-yl)-formylamino]methyl]-2-[2-[2-[7-[(3-fluoro-2-pyridinyl)methylamino]-[1,3]thiazolo[5,4-d]pyrimidin-2-yl]ethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethyl]benzimidazole-1-carboxylate.
What is the SMILES notation for tert-butyl 5-[[(3',6'-dihydroxy-1-oxospiro[2-benzofuran-3,9'-xanthene]-5-yl)-formylamino]methyl]-2-[2-[2-[7-[(3-fluoro-2-pyridinyl)methylamino]-[1,3]thiazolo[5,4-d]pyrimidin-2-yl]ethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethyl]benzimidazole-1-carboxylate?
The canonical SMILES for tert-butyl 5-[[(3',6'-dihydroxy-1-oxospiro[2-benzofuran-3,9'-xanthene]-5-yl)-formylamino]methyl]-2-[2-[2-[7-[(3-fluoro-2-pyridinyl)methylamino]-[1,3]thiazolo[5,4-d]pyrimidin-2-yl]ethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethyl]benzimidazole-1-carboxylate is CC(C)(C)OC(=O)N(CCc1nc2c(NCc3ncccc3F)ncnc2s1)CCc1nc2cc(CN(C=O)c3ccc4c(c3)C3(OC4=O)c4ccc(O)cc4Oc4cc(O)ccc43)ccc2n1C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl 5-[[(3',6'-dihydroxy-1-oxospiro[2-benzofuran-3,9'-xanthene]-5-yl)-formylamino]methyl]-2-[2-[2-[7-[(3-fluoro-2-pyridinyl)methylamino]-[1,3]thiazolo[5,4-d]pyrimidin-2-yl]ethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethyl]benzimidazole-1-carboxylate?
The InChIKey is IRIRKDGJLMWEJH-UHFFFAOYSA-N. The full InChI is InChI=1S/C54H50FN9O10S/c1-52(2,3)73-50(69)62(21-18-45-61-46-47(58-28-59-48(46)75-45)57-26-40-38(55)8-7-19-56-40)20-17-44-60-39-22-30(9-16-41(39)64(44)51(70)74-53(4,5)6)27-63(29-65)31-10-13-34-37(23-31)54(72-49(34)68)35-14-11-32(66)24-42(35)71-43-25-33(67)12-15-36(43)54/h7-16,19,22-25,28-29,66-67H,17-18,20-21,26-27H2,1-6H3,(H,57,58,59).
What are the key properties of tert-butyl 5-[[(3',6'-dihydroxy-1-oxospiro[2-benzofuran-3,9'-xanthene]-5-yl)-formylamino]methyl]-2-[2-[2-[7-[(3-fluoro-2-pyridinyl)methylamino]-[1,3]thiazolo[5,4-d]pyrimidin-2-yl]ethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethyl]benzimidazole-1-carboxylate?
tert-butyl 5-[[(3',6'-dihydroxy-1-oxospiro[2-benzofuran-3,9'-xanthene]-5-yl)-formylamino]methyl]-2-[2-[2-[7-[(3-fluoro-2-pyridinyl)methylamino]-[1,3]thiazolo[5,4-d]pyrimidin-2-yl]ethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethyl]benzimidazole-1-carboxylate has a molecular weight of 1036.11 g/mol, XLogP of 9.53, 13 rotatable bonds, 3 hydrogen bond donors, and 18 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 5-[[(3',6'-dihydroxy-1-oxospiro[2-benzofuran-3,9'-xanthene]-5-yl)-formylamino]methyl]-2-[2-[2-[7-[(3-fluoro-2-pyridinyl)methylamino]-[1,3]thiazolo[5,4-d]pyrimidin-2-yl]ethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethyl]benzimidazole-1-carboxylate is sourced from PubChem (CID 146662457), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).