tert-butyl 2-[(3-amino-2-oxo-1-pyridinyl)methyl]-5,7-difluoro-4-phenoxybenzimidazole-1-carboxylate;tert-butyl 2-[[3-[(E,3S)-8-(dimethylamino)-3-(methoxycarbonylamino)-2,8-dioxooct-6-enyl]-2-oxo-1-pyridinyl]methyl]-5,7-difluoro-4-phenoxybenzimidazole-1-carboxylate;(E,2S)-7-(dimethylamino)-2-(methoxycarbonylamino)-7-oxohept-5-enoic acid;methane

C73H87F4N11O17 — CID 158896524

About tert-butyl 2-[(3-amino-2-oxo-1-pyridinyl)methyl]-5,7-difluoro-4-phenoxybenzimidazole-1-carboxylate;tert-butyl 2-[[3-[(E,3S)-8-(dimethylamino)-3-(methoxycarbonylamino)-2,8-dioxooct-6-enyl]-2-oxo-1-pyridinyl]methyl]-5,7-difluoro-4-phenoxybenzimidazole-1-carboxylate;(E,2S)-7-(dimethylamino)-2-(methoxycarbonylamino)-7-oxohept-5-enoic acid;methane

tert-butyl 2-[(3-amino-2-oxo-1-pyridinyl)methyl]-5,7-difluoro-4-phenoxybenzimidazole-1-carboxylate;tert-butyl 2-[[3-[(E,3S)-8-(dimethylamino)-3-(methoxycarbonylamino)-2,8-dioxooct-6-enyl]-2-oxo-1-pyridinyl]methyl]-5,7-difluoro-4-phenoxybenzimidazole-1-carboxylate;(E,2S)-7-(dimethylamino)-2-(methoxycarbonylamino)-7-oxohept-5-enoic acid;methane (PubChem CID 158896524) has the molecular formula C73H87F4N11O17 and a molecular weight of 1466.55 g/mol. Its IUPAC name is tert-butyl 2-[(3-amino-2-oxo-1-pyridinyl)methyl]-5,7-difluoro-4-phenoxybenzimidazole-1-carboxylate;tert-butyl 2-[[3-[(E,3S)-8-(dimethylamino)-3-(methoxycarbonylamino)-2,8-dioxooct-6-enyl]-2-oxo-1-pyridinyl]methyl]-5,7-difluoro-4-phenoxybenzimidazole-1-carboxylate;(E,2S)-7-(dimethylamino)-2-(methoxycarbonylamino)-7-oxohept-5-enoic acid;methane.

Molecular Properties

• Compound Name: tert-butyl 2-[(3-amino-2-oxo-1-pyridinyl)methyl]-5,7-difluoro-4-phenoxybenzimidazole-1-carboxylate;tert-butyl 2-[[3-[(E,3S)-8-(dimethylamino)-3-(methoxycarbonylamino)-2,8-dioxooct-6-enyl]-2-oxo-1-pyridinyl]methyl]-5,7-difluoro-4-phenoxybenzimidazole-1-carboxylate;(E,2S)-7-(dimethylamino)-2-(methoxycarbonylamino)-7-oxohept-5-enoic acid;methane
• PubChem CID: 158896524
• Molecular Formula: C73H87F4N11O17
• Molecular Weight: 1466.55 g/mol
• Exact Mass: 1465.62
• IUPAC Name: tert-butyl 2-[(3-amino-2-oxo-1-pyridinyl)methyl]-5,7-difluoro-4-phenoxybenzimidazole-1-carboxylate;tert-butyl 2-[[3-[(E,3S)-8-(dimethylamino)-3-(methoxycarbonylamino)-2,8-dioxooct-6-enyl]-2-oxo-1-pyridinyl]methyl]-5,7-difluoro-4-phenoxybenzimidazole-1-carboxylate;(E,2S)-7-(dimethylamino)-2-(methoxycarbonylamino)-7-oxohept-5-enoic acid;methane
• SMILES: C.C.CC(C)(C)OC(=O)n1c(Cn2cccc(N)c2=O)nc2c(Oc3ccccc3)c(F)cc(F)c21.COC(=O)N[C@@H](CC/C=C/C(=O)N(C)C)C(=O)Cc1cccn(Cc2nc3c(Oc4ccccc4)c(F)cc(F)c3n2C(=O)OC(C)(C)C)c1=O.COC(=O)N[C@@H](CC/C=C/C(=O)N(C)C)C(=O)O
• InChI: InChI=1S/C36H39F2N5O8.C24H22F2N4O4.C11H18N2O5.2CH4/c1-36(2,3)51-35(48)43-28(40-30-31(43)24(37)20-25(38)32(30)50-23-14-8-7-9-15-23)21-42-18-12-13-22(33(42)46)19-27(44)26(39-34(47)49-6)16-10-11-17-29(45)41(4)5;1-24(2,3)34-23(32)30-18(13-29-11-7-10-17(27)22(29)31)28-19-20(30)15(25)12-16(26)21(19)33-14-8-5-4-6-9-14;1-13(2)9(14)7-5-4-6-8(10(15)16)12-11(17)18-3;;/h7-9,11-15,17-18,20,26H,10,16,19,21H2,1-6H3,(H,39,47);4-12H,13,27H2,1-3H3;5,7-8H,4,6H2,1-3H3,(H,12,17)(H,15,16);2*1H4/b17-11+;;7-5+;;/t26-;;8-;;/m0.0../s1
• InChIKey: JEXBXIVZXJLYRL-JBGQGPMMSA-N
• XLogP: 11.54
• TPSA: 348.37 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 23
• Rotatable Bonds: 22
• Heavy Atoms: 105
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1466.55
LogP ≤ 5	11.54
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	23

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[(3-amino-2-oxo-1-pyridinyl)methyl]-5,7-difluoro-4-phenoxybenzimidazole-1-carboxylate;tert-butyl 2-[[3-[(E,3S)-8-(dimethylamino)-3-(methoxycarbonylamino)-2,8-dioxooct-6-enyl]-2-oxo-1-pyridinyl]methyl]-5,7-difluoro-4-phenoxybenzimidazole-1-carboxylate;(E,2S)-7-(dimethylamino)-2-(methoxycarbonylamino)-7-oxohept-5-enoic acid;methane?

The IUPAC name of tert-butyl 2-[(3-amino-2-oxo-1-pyridinyl)methyl]-5,7-difluoro-4-phenoxybenzimidazole-1-carboxylate;tert-butyl 2-[[3-[(E,3S)-8-(dimethylamino)-3-(methoxycarbonylamino)-2,8-dioxooct-6-enyl]-2-oxo-1-pyridinyl]methyl]-5,7-difluoro-4-phenoxybenzimidazole-1-carboxylate;(E,2S)-7-(dimethylamino)-2-(methoxycarbonylamino)-7-oxohept-5-enoic acid;methane (CID 158896524) is tert-butyl 2-[(3-amino-2-oxo-1-pyridinyl)methyl]-5,7-difluoro-4-phenoxybenzimidazole-1-carboxylate;tert-butyl 2-[[3-[(E,3S)-8-(dimethylamino)-3-(methoxycarbonylamino)-2,8-dioxooct-6-enyl]-2-oxo-1-pyridinyl]methyl]-5,7-difluoro-4-phenoxybenzimidazole-1-carboxylate;(E,2S)-7-(dimethylamino)-2-(methoxycarbonylamino)-7-oxohept-5-enoic acid;methane.

What is the SMILES notation for tert-butyl 2-[(3-amino-2-oxo-1-pyridinyl)methyl]-5,7-difluoro-4-phenoxybenzimidazole-1-carboxylate;tert-butyl 2-[[3-[(E,3S)-8-(dimethylamino)-3-(methoxycarbonylamino)-2,8-dioxooct-6-enyl]-2-oxo-1-pyridinyl]methyl]-5,7-difluoro-4-phenoxybenzimidazole-1-carboxylate;(E,2S)-7-(dimethylamino)-2-(methoxycarbonylamino)-7-oxohept-5-enoic acid;methane?

The canonical SMILES for tert-butyl 2-[(3-amino-2-oxo-1-pyridinyl)methyl]-5,7-difluoro-4-phenoxybenzimidazole-1-carboxylate;tert-butyl 2-[[3-[(E,3S)-8-(dimethylamino)-3-(methoxycarbonylamino)-2,8-dioxooct-6-enyl]-2-oxo-1-pyridinyl]methyl]-5,7-difluoro-4-phenoxybenzimidazole-1-carboxylate;(E,2S)-7-(dimethylamino)-2-(methoxycarbonylamino)-7-oxohept-5-enoic acid;methane is C.C.CC(C)(C)OC(=O)n1c(Cn2cccc(N)c2=O)nc2c(Oc3ccccc3)c(F)cc(F)c21.COC(=O)N[C@@H](CC/C=C/C(=O)N(C)C)C(=O)Cc1cccn(Cc2nc3c(Oc4ccccc4)c(F)cc(F)c3n2C(=O)OC(C)(C)C)c1=O.COC(=O)N[C@@H](CC/C=C/C(=O)N(C)C)C(=O)O.

What is the InChIKey of tert-butyl 2-[(3-amino-2-oxo-1-pyridinyl)methyl]-5,7-difluoro-4-phenoxybenzimidazole-1-carboxylate;tert-butyl 2-[[3-[(E,3S)-8-(dimethylamino)-3-(methoxycarbonylamino)-2,8-dioxooct-6-enyl]-2-oxo-1-pyridinyl]methyl]-5,7-difluoro-4-phenoxybenzimidazole-1-carboxylate;(E,2S)-7-(dimethylamino)-2-(methoxycarbonylamino)-7-oxohept-5-enoic acid;methane?

The InChIKey is JEXBXIVZXJLYRL-JBGQGPMMSA-N. The full InChI is InChI=1S/C36H39F2N5O8.C24H22F2N4O4.C11H18N2O5.2CH4/c1-36(2,3)51-35(48)43-28(40-30-31(43)24(37)20-25(38)32(30)50-23-14-8-7-9-15-23)21-42-18-12-13-22(33(42)46)19-27(44)26(39-34(47)49-6)16-10-11-17-29(45)41(4)5;1-24(2,3)34-23(32)30-18(13-29-11-7-10-17(27)22(29)31)28-19-20(30)15(25)12-16(26)21(19)33-14-8-5-4-6-9-14;1-13(2)9(14)7-5-4-6-8(10(15)16)12-11(17)18-3;;/h7-9,11-15,17-18,20,26H,10,16,19,21H2,1-6H3,(H,39,47);4-12H,13,27H2,1-3H3;5,7-8H,4,6H2,1-3H3,(H,12,17)(H,15,16);2*1H4/b17-11+;;7-5+;;/t26-;;8-;;/m0.0../s1.

What are the key properties of tert-butyl 2-[(3-amino-2-oxo-1-pyridinyl)methyl]-5,7-difluoro-4-phenoxybenzimidazole-1-carboxylate;tert-butyl 2-[[3-[(E,3S)-8-(dimethylamino)-3-(methoxycarbonylamino)-2,8-dioxooct-6-enyl]-2-oxo-1-pyridinyl]methyl]-5,7-difluoro-4-phenoxybenzimidazole-1-carboxylate;(E,2S)-7-(dimethylamino)-2-(methoxycarbonylamino)-7-oxohept-5-enoic acid;methane?

tert-butyl 2-[(3-amino-2-oxo-1-pyridinyl)methyl]-5,7-difluoro-4-phenoxybenzimidazole-1-carboxylate;tert-butyl 2-[[3-[(E,3S)-8-(dimethylamino)-3-(methoxycarbonylamino)-2,8-dioxooct-6-enyl]-2-oxo-1-pyridinyl]methyl]-5,7-difluoro-4-phenoxybenzimidazole-1-carboxylate;(E,2S)-7-(dimethylamino)-2-(methoxycarbonylamino)-7-oxohept-5-enoic acid;methane has a molecular weight of 1466.55 g/mol, XLogP of 11.54, 22 rotatable bonds, 4 hydrogen bond donors, and 23 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 2-[(3-amino-2-oxo-1-pyridinyl)methyl]-5,7-difluoro-4-phenoxybenzimidazole-1-carboxylate;tert-butyl 2-[[3-[(E,3S)-8-(dimethylamino)-3-(methoxycarbonylamino)-2,8-dioxooct-6-enyl]-2-oxo-1-pyridinyl]methyl]-5,7-difluoro-4-phenoxybenzimidazole-1-carboxylate;(E,2S)-7-(dimethylamino)-2-(methoxycarbonylamino)-7-oxohept-5-enoic acid;methane is sourced from PubChem (CID 158896524), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).