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

C93H124F4N18O20 — CID 160888141

About tert-butyl 2-[(3-amino-2-oxo-1-pyridinyl)methyl]-6-fluoro-4-propylbenzimidazole-1-carboxylate;tert-butyl 2-[[3-[[(E,2S)-7-(dimethylamino)-2-(methoxycarbonylamino)-7-oxohept-5-enoyl]amino]-2-oxo-1-pyridinyl]methyl]-6-fluoro-4-propylbenzimidazole-1-carboxylate;deuterio(fluoro)methane;(E,2S)-7-(dimethylamino)-2-(methoxycarbonylamino)-7-oxohept-5-enoic acid;methane;methyl N-[(E,2S)-7-(dimethylamino)-1-[[1-[(6-fluoro-4-propyl-1H-benzimidazol-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]-6-fluoro-4-propylbenzimidazole-1-carboxylate;tert-butyl 2-[[3-[[(E,2S)-7-(dimethylamino)-2-(methoxycarbonylamino)-7-oxohept-5-enoyl]amino]-2-oxo-1-pyridinyl]methyl]-6-fluoro-4-propylbenzimidazole-1-carboxylate;deuterio(fluoro)methane;(E,2S)-7-(dimethylamino)-2-(methoxycarbonylamino)-7-oxohept-5-enoic acid;methane;methyl N-[(E,2S)-7-(dimethylamino)-1-[[1-[(6-fluoro-4-propyl-1H-benzimidazol-2-yl)methyl]-2-oxo-3-pyridinyl]amino]-1,7-dioxohept-5-en-2-yl]carbamate (PubChem CID 160888141) has the molecular formula C93H124F4N18O20 and a molecular weight of 1891.12 g/mol. Its IUPAC name is tert-butyl 2-[(3-amino-2-oxo-1-pyridinyl)methyl]-6-fluoro-4-propylbenzimidazole-1-carboxylate;tert-butyl 2-[[3-[[(E,2S)-7-(dimethylamino)-2-(methoxycarbonylamino)-7-oxohept-5-enoyl]amino]-2-oxo-1-pyridinyl]methyl]-6-fluoro-4-propylbenzimidazole-1-carboxylate;deuterio(fluoro)methane;(E,2S)-7-(dimethylamino)-2-(methoxycarbonylamino)-7-oxohept-5-enoic acid;methane;methyl N-[(E,2S)-7-(dimethylamino)-1-[[1-[(6-fluoro-4-propyl-1H-benzimidazol-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]-6-fluoro-4-propylbenzimidazole-1-carboxylate;tert-butyl 2-[[3-[[(E,2S)-7-(dimethylamino)-2-(methoxycarbonylamino)-7-oxohept-5-enoyl]amino]-2-oxo-1-pyridinyl]methyl]-6-fluoro-4-propylbenzimidazole-1-carboxylate;deuterio(fluoro)methane;(E,2S)-7-(dimethylamino)-2-(methoxycarbonylamino)-7-oxohept-5-enoic acid;methane;methyl N-[(E,2S)-7-(dimethylamino)-1-[[1-[(6-fluoro-4-propyl-1H-benzimidazol-2-yl)methyl]-2-oxo-3-pyridinyl]amino]-1,7-dioxohept-5-en-2-yl]carbamate
• PubChem CID: 160888141
• Molecular Formula: C93H124F4N18O20
• Molecular Weight: 1891.12 g/mol
• Exact Mass: 1889.92
• IUPAC Name: tert-butyl 2-[(3-amino-2-oxo-1-pyridinyl)methyl]-6-fluoro-4-propylbenzimidazole-1-carboxylate;tert-butyl 2-[[3-[[(E,2S)-7-(dimethylamino)-2-(methoxycarbonylamino)-7-oxohept-5-enoyl]amino]-2-oxo-1-pyridinyl]methyl]-6-fluoro-4-propylbenzimidazole-1-carboxylate;deuterio(fluoro)methane;(E,2S)-7-(dimethylamino)-2-(methoxycarbonylamino)-7-oxohept-5-enoic acid;methane;methyl N-[(E,2S)-7-(dimethylamino)-1-[[1-[(6-fluoro-4-propyl-1H-benzimidazol-2-yl)methyl]-2-oxo-3-pyridinyl]amino]-1,7-dioxohept-5-en-2-yl]carbamate
• SMILES: C.CCCc1cc(F)cc2[nH]c(Cn3cccc(NC(=O)[C@H](CC/C=C/C(=O)N(C)C)NC(=O)OC)c3=O)nc12.CCCc1cc(F)cc2c1nc(Cn1cccc(N)c1=O)n2C(=O)OC(C)(C)C.CCCc1cc(F)cc2c1nc(Cn1cccc(NC(=O)[C@H](CC/C=C/C(=O)N(C)C)NC(=O)OC)c1=O)n2C(=O)OC(C)(C)C.COC(=O)N[C@@H](CC/C=C/C(=O)N(C)C)C(=O)O.[2H]CF
• InChI: InChI=1S/C32H41FN6O7.C27H33FN6O5.C21H25FN4O3.C11H18N2O5.CH3F.CH4/c1-8-12-20-17-21(33)18-24-27(20)36-25(39(24)31(44)46-32(2,3)4)19-38-16-11-14-23(29(38)42)34-28(41)22(35-30(43)45-7)13-9-10-15-26(40)37(5)6;1-5-9-17-14-18(28)15-21-24(17)32-22(29-21)16-34-13-8-11-20(26(34)37)30-25(36)19(31-27(38)39-4)10-6-7-12-23(35)33(2)3;1-5-7-13-10-14(22)11-16-18(13)24-17(26(16)20(28)29-21(2,3)4)12-25-9-6-8-15(23)19(25)27;1-13(2)9(14)7-5-4-6-8(10(15)16)12-11(17)18-3;1-2;/h10-11,14-18,22H,8-9,12-13,19H2,1-7H3,(H,34,41)(H,35,43);7-8,11-15,19H,5-6,9-10,16H2,1-4H3,(H,29,32)(H,30,36)(H,31,38);6,8-11H,5,7,12,23H2,1-4H3;5,7-8H,4,6H2,1-3H3,(H,12,17)(H,15,16);1H3;1H4/b15-10+;12-7+;;7-5+;;/t22-;19-;;8-;;/m00.0../s1/i;;;;1D
• InChIKey: SNXILVKPDLOIFO-XFFMGBNWSA-N
• XLogP: 12.31
• TPSA: 480.36 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 28
• Rotatable Bonds: 32
• Heavy Atoms: 135
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1891.12
LogP ≤ 5	12.31
H-Bond Donors ≤ 5	8
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]-6-fluoro-4-propylbenzimidazole-1-carboxylate;tert-butyl 2-[[3-[[(E,2S)-7-(dimethylamino)-2-(methoxycarbonylamino)-7-oxohept-5-enoyl]amino]-2-oxo-1-pyridinyl]methyl]-6-fluoro-4-propylbenzimidazole-1-carboxylate;deuterio(fluoro)methane;(E,2S)-7-(dimethylamino)-2-(methoxycarbonylamino)-7-oxohept-5-enoic acid;methane;methyl N-[(E,2S)-7-(dimethylamino)-1-[[1-[(6-fluoro-4-propyl-1H-benzimidazol-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]-6-fluoro-4-propylbenzimidazole-1-carboxylate;tert-butyl 2-[[3-[[(E,2S)-7-(dimethylamino)-2-(methoxycarbonylamino)-7-oxohept-5-enoyl]amino]-2-oxo-1-pyridinyl]methyl]-6-fluoro-4-propylbenzimidazole-1-carboxylate;deuterio(fluoro)methane;(E,2S)-7-(dimethylamino)-2-(methoxycarbonylamino)-7-oxohept-5-enoic acid;methane;methyl N-[(E,2S)-7-(dimethylamino)-1-[[1-[(6-fluoro-4-propyl-1H-benzimidazol-2-yl)methyl]-2-oxo-3-pyridinyl]amino]-1,7-dioxohept-5-en-2-yl]carbamate (CID 160888141) is tert-butyl 2-[(3-amino-2-oxo-1-pyridinyl)methyl]-6-fluoro-4-propylbenzimidazole-1-carboxylate;tert-butyl 2-[[3-[[(E,2S)-7-(dimethylamino)-2-(methoxycarbonylamino)-7-oxohept-5-enoyl]amino]-2-oxo-1-pyridinyl]methyl]-6-fluoro-4-propylbenzimidazole-1-carboxylate;deuterio(fluoro)methane;(E,2S)-7-(dimethylamino)-2-(methoxycarbonylamino)-7-oxohept-5-enoic acid;methane;methyl N-[(E,2S)-7-(dimethylamino)-1-[[1-[(6-fluoro-4-propyl-1H-benzimidazol-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]-6-fluoro-4-propylbenzimidazole-1-carboxylate;tert-butyl 2-[[3-[[(E,2S)-7-(dimethylamino)-2-(methoxycarbonylamino)-7-oxohept-5-enoyl]amino]-2-oxo-1-pyridinyl]methyl]-6-fluoro-4-propylbenzimidazole-1-carboxylate;deuterio(fluoro)methane;(E,2S)-7-(dimethylamino)-2-(methoxycarbonylamino)-7-oxohept-5-enoic acid;methane;methyl N-[(E,2S)-7-(dimethylamino)-1-[[1-[(6-fluoro-4-propyl-1H-benzimidazol-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]-6-fluoro-4-propylbenzimidazole-1-carboxylate;tert-butyl 2-[[3-[[(E,2S)-7-(dimethylamino)-2-(methoxycarbonylamino)-7-oxohept-5-enoyl]amino]-2-oxo-1-pyridinyl]methyl]-6-fluoro-4-propylbenzimidazole-1-carboxylate;deuterio(fluoro)methane;(E,2S)-7-(dimethylamino)-2-(methoxycarbonylamino)-7-oxohept-5-enoic acid;methane;methyl N-[(E,2S)-7-(dimethylamino)-1-[[1-[(6-fluoro-4-propyl-1H-benzimidazol-2-yl)methyl]-2-oxo-3-pyridinyl]amino]-1,7-dioxohept-5-en-2-yl]carbamate is C.CCCc1cc(F)cc2[nH]c(Cn3cccc(NC(=O)[C@H](CC/C=C/C(=O)N(C)C)NC(=O)OC)c3=O)nc12.CCCc1cc(F)cc2c1nc(Cn1cccc(N)c1=O)n2C(=O)OC(C)(C)C.CCCc1cc(F)cc2c1nc(Cn1cccc(NC(=O)[C@H](CC/C=C/C(=O)N(C)C)NC(=O)OC)c1=O)n2C(=O)OC(C)(C)C.COC(=O)N[C@@H](CC/C=C/C(=O)N(C)C)C(=O)O.[2H]CF.

What is the InChIKey of tert-butyl 2-[(3-amino-2-oxo-1-pyridinyl)methyl]-6-fluoro-4-propylbenzimidazole-1-carboxylate;tert-butyl 2-[[3-[[(E,2S)-7-(dimethylamino)-2-(methoxycarbonylamino)-7-oxohept-5-enoyl]amino]-2-oxo-1-pyridinyl]methyl]-6-fluoro-4-propylbenzimidazole-1-carboxylate;deuterio(fluoro)methane;(E,2S)-7-(dimethylamino)-2-(methoxycarbonylamino)-7-oxohept-5-enoic acid;methane;methyl N-[(E,2S)-7-(dimethylamino)-1-[[1-[(6-fluoro-4-propyl-1H-benzimidazol-2-yl)methyl]-2-oxo-3-pyridinyl]amino]-1,7-dioxohept-5-en-2-yl]carbamate?

The InChIKey is SNXILVKPDLOIFO-XFFMGBNWSA-N. The full InChI is InChI=1S/C32H41FN6O7.C27H33FN6O5.C21H25FN4O3.C11H18N2O5.CH3F.CH4/c1-8-12-20-17-21(33)18-24-27(20)36-25(39(24)31(44)46-32(2,3)4)19-38-16-11-14-23(29(38)42)34-28(41)22(35-30(43)45-7)13-9-10-15-26(40)37(5)6;1-5-9-17-14-18(28)15-21-24(17)32-22(29-21)16-34-13-8-11-20(26(34)37)30-25(36)19(31-27(38)39-4)10-6-7-12-23(35)33(2)3;1-5-7-13-10-14(22)11-16-18(13)24-17(26(16)20(28)29-21(2,3)4)12-25-9-6-8-15(23)19(25)27;1-13(2)9(14)7-5-4-6-8(10(15)16)12-11(17)18-3;1-2;/h10-11,14-18,22H,8-9,12-13,19H2,1-7H3,(H,34,41)(H,35,43);7-8,11-15,19H,5-6,9-10,16H2,1-4H3,(H,29,32)(H,30,36)(H,31,38);6,8-11H,5,7,12,23H2,1-4H3;5,7-8H,4,6H2,1-3H3,(H,12,17)(H,15,16);1H3;1H4/b15-10+;12-7+;;7-5+;;/t22-;19-;;8-;;/m00.0../s1/i;;;;1D;.

What are the key properties of tert-butyl 2-[(3-amino-2-oxo-1-pyridinyl)methyl]-6-fluoro-4-propylbenzimidazole-1-carboxylate;tert-butyl 2-[[3-[[(E,2S)-7-(dimethylamino)-2-(methoxycarbonylamino)-7-oxohept-5-enoyl]amino]-2-oxo-1-pyridinyl]methyl]-6-fluoro-4-propylbenzimidazole-1-carboxylate;deuterio(fluoro)methane;(E,2S)-7-(dimethylamino)-2-(methoxycarbonylamino)-7-oxohept-5-enoic acid;methane;methyl N-[(E,2S)-7-(dimethylamino)-1-[[1-[(6-fluoro-4-propyl-1H-benzimidazol-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]-6-fluoro-4-propylbenzimidazole-1-carboxylate;tert-butyl 2-[[3-[[(E,2S)-7-(dimethylamino)-2-(methoxycarbonylamino)-7-oxohept-5-enoyl]amino]-2-oxo-1-pyridinyl]methyl]-6-fluoro-4-propylbenzimidazole-1-carboxylate;deuterio(fluoro)methane;(E,2S)-7-(dimethylamino)-2-(methoxycarbonylamino)-7-oxohept-5-enoic acid;methane;methyl N-[(E,2S)-7-(dimethylamino)-1-[[1-[(6-fluoro-4-propyl-1H-benzimidazol-2-yl)methyl]-2-oxo-3-pyridinyl]amino]-1,7-dioxohept-5-en-2-yl]carbamate has a molecular weight of 1891.12 g/mol, XLogP of 12.31, 32 rotatable bonds, 8 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]-6-fluoro-4-propylbenzimidazole-1-carboxylate;tert-butyl 2-[[3-[[(E,2S)-7-(dimethylamino)-2-(methoxycarbonylamino)-7-oxohept-5-enoyl]amino]-2-oxo-1-pyridinyl]methyl]-6-fluoro-4-propylbenzimidazole-1-carboxylate;deuterio(fluoro)methane;(E,2S)-7-(dimethylamino)-2-(methoxycarbonylamino)-7-oxohept-5-enoic acid;methane;methyl N-[(E,2S)-7-(dimethylamino)-1-[[1-[(6-fluoro-4-propyl-1H-benzimidazol-2-yl)methyl]-2-oxo-3-pyridinyl]amino]-1,7-dioxohept-5-en-2-yl]carbamate is sourced from PubChem (CID 160888141), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).