tert-butyl 2-[(3-amino-2-oxo-1-pyridinyl)methyl]-4-(2,2-dimethylpropyl)-6-fluorobenzimidazole-1-carboxylate;tert-butyl 2-[[3-[[(E,2S)-7-(dimethylamino)-2-(methoxycarbonylamino)-7-oxohept-5-enoyl]amino]-2-oxo-1-pyridinyl]methyl]-4-(2,2-dimethylpropyl)-6-fluorobenzimidazole-1-carboxylate;(E,2S)-7-(dimethylamino)-2-(methoxycarbonylamino)-7-oxohept-5-enoic acid;methane;methyl N-[(E,2S)-7-(dimethylamino)-1-[[1-[[7-(2,2-dimethylpropyl)-5-fluoro-3H-indol-2-yl]methyl]-2-oxo-3-pyridinyl]amino]-1,7-dioxohept-5-en-2-yl]carbamate

C99H134F3N17O20 — CID 159497953

About tert-butyl 2-[(3-amino-2-oxo-1-pyridinyl)methyl]-4-(2,2-dimethylpropyl)-6-fluorobenzimidazole-1-carboxylate;tert-butyl 2-[[3-[[(E,2S)-7-(dimethylamino)-2-(methoxycarbonylamino)-7-oxohept-5-enoyl]amino]-2-oxo-1-pyridinyl]methyl]-4-(2,2-dimethylpropyl)-6-fluorobenzimidazole-1-carboxylate;(E,2S)-7-(dimethylamino)-2-(methoxycarbonylamino)-7-oxohept-5-enoic acid;methane;methyl N-[(E,2S)-7-(dimethylamino)-1-[[1-[[7-(2,2-dimethylpropyl)-5-fluoro-3H-indol-2-yl]methyl]-2-oxo-3-pyridinyl]amino]-1,7-dioxohept-5-en-2-yl]carbamate

tert-butyl 2-[(3-amino-2-oxo-1-pyridinyl)methyl]-4-(2,2-dimethylpropyl)-6-fluorobenzimidazole-1-carboxylate;tert-butyl 2-[[3-[[(E,2S)-7-(dimethylamino)-2-(methoxycarbonylamino)-7-oxohept-5-enoyl]amino]-2-oxo-1-pyridinyl]methyl]-4-(2,2-dimethylpropyl)-6-fluorobenzimidazole-1-carboxylate;(E,2S)-7-(dimethylamino)-2-(methoxycarbonylamino)-7-oxohept-5-enoic acid;methane;methyl N-[(E,2S)-7-(dimethylamino)-1-[[1-[[7-(2,2-dimethylpropyl)-5-fluoro-3H-indol-2-yl]methyl]-2-oxo-3-pyridinyl]amino]-1,7-dioxohept-5-en-2-yl]carbamate (PubChem CID 159497953) has the molecular formula C99H134F3N17O20 and a molecular weight of 1939.25 g/mol. Its IUPAC name is tert-butyl 2-[(3-amino-2-oxo-1-pyridinyl)methyl]-4-(2,2-dimethylpropyl)-6-fluorobenzimidazole-1-carboxylate;tert-butyl 2-[[3-[[(E,2S)-7-(dimethylamino)-2-(methoxycarbonylamino)-7-oxohept-5-enoyl]amino]-2-oxo-1-pyridinyl]methyl]-4-(2,2-dimethylpropyl)-6-fluorobenzimidazole-1-carboxylate;(E,2S)-7-(dimethylamino)-2-(methoxycarbonylamino)-7-oxohept-5-enoic acid;methane;methyl N-[(E,2S)-7-(dimethylamino)-1-[[1-[[7-(2,2-dimethylpropyl)-5-fluoro-3H-indol-2-yl]methyl]-2-oxo-3-pyridinyl]amino]-1,7-dioxohept-5-en-2-yl]carbamate.

Molecular Properties

• Compound Name: tert-butyl 2-[(3-amino-2-oxo-1-pyridinyl)methyl]-4-(2,2-dimethylpropyl)-6-fluorobenzimidazole-1-carboxylate;tert-butyl 2-[[3-[[(E,2S)-7-(dimethylamino)-2-(methoxycarbonylamino)-7-oxohept-5-enoyl]amino]-2-oxo-1-pyridinyl]methyl]-4-(2,2-dimethylpropyl)-6-fluorobenzimidazole-1-carboxylate;(E,2S)-7-(dimethylamino)-2-(methoxycarbonylamino)-7-oxohept-5-enoic acid;methane;methyl N-[(E,2S)-7-(dimethylamino)-1-[[1-[[7-(2,2-dimethylpropyl)-5-fluoro-3H-indol-2-yl]methyl]-2-oxo-3-pyridinyl]amino]-1,7-dioxohept-5-en-2-yl]carbamate
• PubChem CID: 159497953
• Molecular Formula: C99H134F3N17O20
• Molecular Weight: 1939.25 g/mol
• Exact Mass: 1937.99
• IUPAC Name: tert-butyl 2-[(3-amino-2-oxo-1-pyridinyl)methyl]-4-(2,2-dimethylpropyl)-6-fluorobenzimidazole-1-carboxylate;tert-butyl 2-[[3-[[(E,2S)-7-(dimethylamino)-2-(methoxycarbonylamino)-7-oxohept-5-enoyl]amino]-2-oxo-1-pyridinyl]methyl]-4-(2,2-dimethylpropyl)-6-fluorobenzimidazole-1-carboxylate;(E,2S)-7-(dimethylamino)-2-(methoxycarbonylamino)-7-oxohept-5-enoic acid;methane;methyl N-[(E,2S)-7-(dimethylamino)-1-[[1-[[7-(2,2-dimethylpropyl)-5-fluoro-3H-indol-2-yl]methyl]-2-oxo-3-pyridinyl]amino]-1,7-dioxohept-5-en-2-yl]carbamate
• SMILES: C.CC(C)(C)Cc1cc(F)cc2c1nc(Cn1cccc(N)c1=O)n2C(=O)OC(C)(C)C.COC(=O)N[C@@H](CC/C=C/C(=O)N(C)C)C(=O)Nc1cccn(CC2=Nc3c(cc(F)cc3CC(C)(C)C)C2)c1=O.COC(=O)N[C@@H](CC/C=C/C(=O)N(C)C)C(=O)Nc1cccn(Cc2nc3c(CC(C)(C)C)cc(F)cc3n2C(=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/C34H45FN6O7.C30H38FN5O5.C23H29FN4O3.C11H18N2O5.CH4/c1-33(2,3)19-21-17-22(35)18-25-28(21)38-26(41(25)32(46)48-34(4,5)6)20-40-16-12-14-24(30(40)44)36-29(43)23(37-31(45)47-9)13-10-11-15-27(42)39(7)8;1-30(2,3)17-20-15-21(31)14-19-16-22(32-26(19)20)18-36-13-9-11-24(28(36)39)33-27(38)23(34-29(40)41-6)10-7-8-12-25(37)35(4)5;1-22(2,3)12-14-10-15(24)11-17-19(14)26-18(28(17)21(30)31-23(4,5)6)13-27-9-7-8-16(25)20(27)29;1-13(2)9(14)7-5-4-6-8(10(15)16)12-11(17)18-3;/h11-12,14-18,23H,10,13,19-20H2,1-9H3,(H,36,43)(H,37,45);8-9,11-15,23H,7,10,16-18H2,1-6H3,(H,33,38)(H,34,40);7-11H,12-13,25H2,1-6H3;5,7-8H,4,6H2,1-3H3,(H,12,17)(H,15,16);1H4/b15-11+;12-8+;;7-5+;/t2*23-;;8-;/m00.0./s1
• InChIKey: LZABLTBDIGKVGB-OVQRJWIZSA-N
• XLogP: 14.03
• TPSA: 464.04 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 28
• Rotatable Bonds: 29
• Heavy Atoms: 139
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1939.25
LogP ≤ 5	14.03
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	28

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]-4-(2,2-dimethylpropyl)-6-fluorobenzimidazole-1-carboxylate;tert-butyl 2-[[3-[[(E,2S)-7-(dimethylamino)-2-(methoxycarbonylamino)-7-oxohept-5-enoyl]amino]-2-oxo-1-pyridinyl]methyl]-4-(2,2-dimethylpropyl)-6-fluorobenzimidazole-1-carboxylate;(E,2S)-7-(dimethylamino)-2-(methoxycarbonylamino)-7-oxohept-5-enoic acid;methane;methyl N-[(E,2S)-7-(dimethylamino)-1-[[1-[[7-(2,2-dimethylpropyl)-5-fluoro-3H-indol-2-yl]methyl]-2-oxo-3-pyridinyl]amino]-1,7-dioxohept-5-en-2-yl]carbamate?

The IUPAC name of tert-butyl 2-[(3-amino-2-oxo-1-pyridinyl)methyl]-4-(2,2-dimethylpropyl)-6-fluorobenzimidazole-1-carboxylate;tert-butyl 2-[[3-[[(E,2S)-7-(dimethylamino)-2-(methoxycarbonylamino)-7-oxohept-5-enoyl]amino]-2-oxo-1-pyridinyl]methyl]-4-(2,2-dimethylpropyl)-6-fluorobenzimidazole-1-carboxylate;(E,2S)-7-(dimethylamino)-2-(methoxycarbonylamino)-7-oxohept-5-enoic acid;methane;methyl N-[(E,2S)-7-(dimethylamino)-1-[[1-[[7-(2,2-dimethylpropyl)-5-fluoro-3H-indol-2-yl]methyl]-2-oxo-3-pyridinyl]amino]-1,7-dioxohept-5-en-2-yl]carbamate (CID 159497953) is tert-butyl 2-[(3-amino-2-oxo-1-pyridinyl)methyl]-4-(2,2-dimethylpropyl)-6-fluorobenzimidazole-1-carboxylate;tert-butyl 2-[[3-[[(E,2S)-7-(dimethylamino)-2-(methoxycarbonylamino)-7-oxohept-5-enoyl]amino]-2-oxo-1-pyridinyl]methyl]-4-(2,2-dimethylpropyl)-6-fluorobenzimidazole-1-carboxylate;(E,2S)-7-(dimethylamino)-2-(methoxycarbonylamino)-7-oxohept-5-enoic acid;methane;methyl N-[(E,2S)-7-(dimethylamino)-1-[[1-[[7-(2,2-dimethylpropyl)-5-fluoro-3H-indol-2-yl]methyl]-2-oxo-3-pyridinyl]amino]-1,7-dioxohept-5-en-2-yl]carbamate.

What is the SMILES notation for tert-butyl 2-[(3-amino-2-oxo-1-pyridinyl)methyl]-4-(2,2-dimethylpropyl)-6-fluorobenzimidazole-1-carboxylate;tert-butyl 2-[[3-[[(E,2S)-7-(dimethylamino)-2-(methoxycarbonylamino)-7-oxohept-5-enoyl]amino]-2-oxo-1-pyridinyl]methyl]-4-(2,2-dimethylpropyl)-6-fluorobenzimidazole-1-carboxylate;(E,2S)-7-(dimethylamino)-2-(methoxycarbonylamino)-7-oxohept-5-enoic acid;methane;methyl N-[(E,2S)-7-(dimethylamino)-1-[[1-[[7-(2,2-dimethylpropyl)-5-fluoro-3H-indol-2-yl]methyl]-2-oxo-3-pyridinyl]amino]-1,7-dioxohept-5-en-2-yl]carbamate?

The canonical SMILES for tert-butyl 2-[(3-amino-2-oxo-1-pyridinyl)methyl]-4-(2,2-dimethylpropyl)-6-fluorobenzimidazole-1-carboxylate;tert-butyl 2-[[3-[[(E,2S)-7-(dimethylamino)-2-(methoxycarbonylamino)-7-oxohept-5-enoyl]amino]-2-oxo-1-pyridinyl]methyl]-4-(2,2-dimethylpropyl)-6-fluorobenzimidazole-1-carboxylate;(E,2S)-7-(dimethylamino)-2-(methoxycarbonylamino)-7-oxohept-5-enoic acid;methane;methyl N-[(E,2S)-7-(dimethylamino)-1-[[1-[[7-(2,2-dimethylpropyl)-5-fluoro-3H-indol-2-yl]methyl]-2-oxo-3-pyridinyl]amino]-1,7-dioxohept-5-en-2-yl]carbamate is C.CC(C)(C)Cc1cc(F)cc2c1nc(Cn1cccc(N)c1=O)n2C(=O)OC(C)(C)C.COC(=O)N[C@@H](CC/C=C/C(=O)N(C)C)C(=O)Nc1cccn(CC2=Nc3c(cc(F)cc3CC(C)(C)C)C2)c1=O.COC(=O)N[C@@H](CC/C=C/C(=O)N(C)C)C(=O)Nc1cccn(Cc2nc3c(CC(C)(C)C)cc(F)cc3n2C(=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]-4-(2,2-dimethylpropyl)-6-fluorobenzimidazole-1-carboxylate;tert-butyl 2-[[3-[[(E,2S)-7-(dimethylamino)-2-(methoxycarbonylamino)-7-oxohept-5-enoyl]amino]-2-oxo-1-pyridinyl]methyl]-4-(2,2-dimethylpropyl)-6-fluorobenzimidazole-1-carboxylate;(E,2S)-7-(dimethylamino)-2-(methoxycarbonylamino)-7-oxohept-5-enoic acid;methane;methyl N-[(E,2S)-7-(dimethylamino)-1-[[1-[[7-(2,2-dimethylpropyl)-5-fluoro-3H-indol-2-yl]methyl]-2-oxo-3-pyridinyl]amino]-1,7-dioxohept-5-en-2-yl]carbamate?

The InChIKey is LZABLTBDIGKVGB-OVQRJWIZSA-N. The full InChI is InChI=1S/C34H45FN6O7.C30H38FN5O5.C23H29FN4O3.C11H18N2O5.CH4/c1-33(2,3)19-21-17-22(35)18-25-28(21)38-26(41(25)32(46)48-34(4,5)6)20-40-16-12-14-24(30(40)44)36-29(43)23(37-31(45)47-9)13-10-11-15-27(42)39(7)8;1-30(2,3)17-20-15-21(31)14-19-16-22(32-26(19)20)18-36-13-9-11-24(28(36)39)33-27(38)23(34-29(40)41-6)10-7-8-12-25(37)35(4)5;1-22(2,3)12-14-10-15(24)11-17-19(14)26-18(28(17)21(30)31-23(4,5)6)13-27-9-7-8-16(25)20(27)29;1-13(2)9(14)7-5-4-6-8(10(15)16)12-11(17)18-3;/h11-12,14-18,23H,10,13,19-20H2,1-9H3,(H,36,43)(H,37,45);8-9,11-15,23H,7,10,16-18H2,1-6H3,(H,33,38)(H,34,40);7-11H,12-13,25H2,1-6H3;5,7-8H,4,6H2,1-3H3,(H,12,17)(H,15,16);1H4/b15-11+;12-8+;;7-5+;/t2*23-;;8-;/m00.0./s1.

What are the key properties of tert-butyl 2-[(3-amino-2-oxo-1-pyridinyl)methyl]-4-(2,2-dimethylpropyl)-6-fluorobenzimidazole-1-carboxylate;tert-butyl 2-[[3-[[(E,2S)-7-(dimethylamino)-2-(methoxycarbonylamino)-7-oxohept-5-enoyl]amino]-2-oxo-1-pyridinyl]methyl]-4-(2,2-dimethylpropyl)-6-fluorobenzimidazole-1-carboxylate;(E,2S)-7-(dimethylamino)-2-(methoxycarbonylamino)-7-oxohept-5-enoic acid;methane;methyl N-[(E,2S)-7-(dimethylamino)-1-[[1-[[7-(2,2-dimethylpropyl)-5-fluoro-3H-indol-2-yl]methyl]-2-oxo-3-pyridinyl]amino]-1,7-dioxohept-5-en-2-yl]carbamate?

tert-butyl 2-[(3-amino-2-oxo-1-pyridinyl)methyl]-4-(2,2-dimethylpropyl)-6-fluorobenzimidazole-1-carboxylate;tert-butyl 2-[[3-[[(E,2S)-7-(dimethylamino)-2-(methoxycarbonylamino)-7-oxohept-5-enoyl]amino]-2-oxo-1-pyridinyl]methyl]-4-(2,2-dimethylpropyl)-6-fluorobenzimidazole-1-carboxylate;(E,2S)-7-(dimethylamino)-2-(methoxycarbonylamino)-7-oxohept-5-enoic acid;methane;methyl N-[(E,2S)-7-(dimethylamino)-1-[[1-[[7-(2,2-dimethylpropyl)-5-fluoro-3H-indol-2-yl]methyl]-2-oxo-3-pyridinyl]amino]-1,7-dioxohept-5-en-2-yl]carbamate has a molecular weight of 1939.25 g/mol, XLogP of 14.03, 29 rotatable bonds, 7 hydrogen bond donors, and 28 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 2-[(3-amino-2-oxo-1-pyridinyl)methyl]-4-(2,2-dimethylpropyl)-6-fluorobenzimidazole-1-carboxylate;tert-butyl 2-[[3-[[(E,2S)-7-(dimethylamino)-2-(methoxycarbonylamino)-7-oxohept-5-enoyl]amino]-2-oxo-1-pyridinyl]methyl]-4-(2,2-dimethylpropyl)-6-fluorobenzimidazole-1-carboxylate;(E,2S)-7-(dimethylamino)-2-(methoxycarbonylamino)-7-oxohept-5-enoic acid;methane;methyl N-[(E,2S)-7-(dimethylamino)-1-[[1-[[7-(2,2-dimethylpropyl)-5-fluoro-3H-indol-2-yl]methyl]-2-oxo-3-pyridinyl]amino]-1,7-dioxohept-5-en-2-yl]carbamate is sourced from PubChem (CID 159497953), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).