3-amino-1-[[4-(3-methylbutan-2-yl)-1-(2-trimethylsilylethoxymethyl)benzimidazol-2-yl]methyl]pyridin-2-one;deuterio(fluoro)methane;(E,2S)-7-(dimethylamino)-2-(methoxycarbonylamino)-7-oxohept-5-enoic acid;methyl N-[(E,3S)-8-(dimethylamino)-1-[1-[[7-(1-hydroxy-2-methylpropyl)-3H-indol-2-yl]methyl]-2-oxo-3-pyridinyl]-2,8-dioxooct-6-en-3-yl]carbamate;methyl N-[(E,3S)-8-(dimethylamino)-1-[1-[[4-(3-methylbutan-2-yl)-1-(2-trimethylsilylethoxymethyl)benzimidazol-2-yl]methyl]-2-oxo-3-pyridinyl]-2,8-dioxooct-6-en-3-yl]carbamate

C102H148FN15O19Si2 — CID 157300953

About 3-amino-1-[[4-(3-methylbutan-2-yl)-1-(2-trimethylsilylethoxymethyl)benzimidazol-2-yl]methyl]pyridin-2-one;deuterio(fluoro)methane;(E,2S)-7-(dimethylamino)-2-(methoxycarbonylamino)-7-oxohept-5-enoic acid;methyl N-[(E,3S)-8-(dimethylamino)-1-[1-[[7-(1-hydroxy-2-methylpropyl)-3H-indol-2-yl]methyl]-2-oxo-3-pyridinyl]-2,8-dioxooct-6-en-3-yl]carbamate;methyl N-[(E,3S)-8-(dimethylamino)-1-[1-[[4-(3-methylbutan-2-yl)-1-(2-trimethylsilylethoxymethyl)benzimidazol-2-yl]methyl]-2-oxo-3-pyridinyl]-2,8-dioxooct-6-en-3-yl]carbamate

3-amino-1-[[4-(3-methylbutan-2-yl)-1-(2-trimethylsilylethoxymethyl)benzimidazol-2-yl]methyl]pyridin-2-one;deuterio(fluoro)methane;(E,2S)-7-(dimethylamino)-2-(methoxycarbonylamino)-7-oxohept-5-enoic acid;methyl N-[(E,3S)-8-(dimethylamino)-1-[1-[[7-(1-hydroxy-2-methylpropyl)-3H-indol-2-yl]methyl]-2-oxo-3-pyridinyl]-2,8-dioxooct-6-en-3-yl]carbamate;methyl N-[(E,3S)-8-(dimethylamino)-1-[1-[[4-(3-methylbutan-2-yl)-1-(2-trimethylsilylethoxymethyl)benzimidazol-2-yl]methyl]-2-oxo-3-pyridinyl]-2,8-dioxooct-6-en-3-yl]carbamate (PubChem CID 157300953) has the molecular formula C102H148FN15O19Si2 and a molecular weight of 1964.57 g/mol. Its IUPAC name is 3-amino-1-[[4-(3-methylbutan-2-yl)-1-(2-trimethylsilylethoxymethyl)benzimidazol-2-yl]methyl]pyridin-2-one;deuterio(fluoro)methane;(E,2S)-7-(dimethylamino)-2-(methoxycarbonylamino)-7-oxohept-5-enoic acid;methyl N-[(E,3S)-8-(dimethylamino)-1-[1-[[7-(1-hydroxy-2-methylpropyl)-3H-indol-2-yl]methyl]-2-oxo-3-pyridinyl]-2,8-dioxooct-6-en-3-yl]carbamate;methyl N-[(E,3S)-8-(dimethylamino)-1-[1-[[4-(3-methylbutan-2-yl)-1-(2-trimethylsilylethoxymethyl)benzimidazol-2-yl]methyl]-2-oxo-3-pyridinyl]-2,8-dioxooct-6-en-3-yl]carbamate.

Molecular Properties

• Compound Name: 3-amino-1-[[4-(3-methylbutan-2-yl)-1-(2-trimethylsilylethoxymethyl)benzimidazol-2-yl]methyl]pyridin-2-one;deuterio(fluoro)methane;(E,2S)-7-(dimethylamino)-2-(methoxycarbonylamino)-7-oxohept-5-enoic acid;methyl N-[(E,3S)-8-(dimethylamino)-1-[1-[[7-(1-hydroxy-2-methylpropyl)-3H-indol-2-yl]methyl]-2-oxo-3-pyridinyl]-2,8-dioxooct-6-en-3-yl]carbamate;methyl N-[(E,3S)-8-(dimethylamino)-1-[1-[[4-(3-methylbutan-2-yl)-1-(2-trimethylsilylethoxymethyl)benzimidazol-2-yl]methyl]-2-oxo-3-pyridinyl]-2,8-dioxooct-6-en-3-yl]carbamate
• PubChem CID: 157300953
• Molecular Formula: C102H148FN15O19Si2
• Molecular Weight: 1964.57 g/mol
• Exact Mass: 1963.07
• IUPAC Name: 3-amino-1-[[4-(3-methylbutan-2-yl)-1-(2-trimethylsilylethoxymethyl)benzimidazol-2-yl]methyl]pyridin-2-one;deuterio(fluoro)methane;(E,2S)-7-(dimethylamino)-2-(methoxycarbonylamino)-7-oxohept-5-enoic acid;methyl N-[(E,3S)-8-(dimethylamino)-1-[1-[[7-(1-hydroxy-2-methylpropyl)-3H-indol-2-yl]methyl]-2-oxo-3-pyridinyl]-2,8-dioxooct-6-en-3-yl]carbamate;methyl N-[(E,3S)-8-(dimethylamino)-1-[1-[[4-(3-methylbutan-2-yl)-1-(2-trimethylsilylethoxymethyl)benzimidazol-2-yl]methyl]-2-oxo-3-pyridinyl]-2,8-dioxooct-6-en-3-yl]carbamate
• SMILES: CC(C)C(C)c1cccc2c1nc(Cn1cccc(N)c1=O)n2COCC[Si](C)(C)C.COC(=O)N[C@@H](CC/C=C/C(=O)N(C)C)C(=O)Cc1cccn(CC2=Nc3c(cccc3C(O)C(C)C)C2)c1=O.COC(=O)N[C@@H](CC/C=C/C(=O)N(C)C)C(=O)Cc1cccn(Cc2nc3c(C(C)C(C)C)cccc3n2COCC[Si](C)(C)C)c1=O.COC(=O)N[C@@H](CC/C=C/C(=O)N(C)C)C(=O)O.[2H]CF
• InChI: InChI=1S/C36H53N5O6Si.C30H38N4O6.C24H36N4O2Si.C11H18N2O5.CH3F/c1-25(2)26(3)28-15-12-17-30-34(28)38-32(41(30)24-47-20-21-48(7,8)9)23-40-19-13-14-27(35(40)44)22-31(42)29(37-36(45)46-6)16-10-11-18-33(43)39(4)5;1-19(2)28(37)23-12-8-10-20-16-22(31-27(20)23)18-34-15-9-11-21(29(34)38)17-25(35)24(32-30(39)40-5)13-6-7-14-26(36)33(3)4;1-17(2)18(3)19-9-7-11-21-23(19)26-22(15-27-12-8-10-20(25)24(27)29)28(21)16-30-13-14-31(4,5)6;1-13(2)9(14)7-5-4-6-8(10(15)16)12-11(17)18-3;1-2/h11-15,17-19,25-26,29H,10,16,20-24H2,1-9H3,(H,37,45);7-12,14-15,19,24,28,37H,6,13,16-18H2,1-5H3,(H,32,39);7-12,17-18H,13-16,25H2,1-6H3;5,7-8H,4,6H2,1-3H3,(H,12,17)(H,15,16);1H3/b18-11+;14-7+;;7-5+;/t26?,29-;24-,28?;;8-;/m00.0./s1/i;;;;1D
• InChIKey: BBWVMWVQJSZYCB-XGJZEQFPSA-N
• XLogP: 14.41
• TPSA: 426.07 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 27
• Rotatable Bonds: 44
• Heavy Atoms: 139
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1964.57
LogP ≤ 5	14.41
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	27

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-amino-1-[[4-(3-methylbutan-2-yl)-1-(2-trimethylsilylethoxymethyl)benzimidazol-2-yl]methyl]pyridin-2-one;deuterio(fluoro)methane;(E,2S)-7-(dimethylamino)-2-(methoxycarbonylamino)-7-oxohept-5-enoic acid;methyl N-[(E,3S)-8-(dimethylamino)-1-[1-[[7-(1-hydroxy-2-methylpropyl)-3H-indol-2-yl]methyl]-2-oxo-3-pyridinyl]-2,8-dioxooct-6-en-3-yl]carbamate;methyl N-[(E,3S)-8-(dimethylamino)-1-[1-[[4-(3-methylbutan-2-yl)-1-(2-trimethylsilylethoxymethyl)benzimidazol-2-yl]methyl]-2-oxo-3-pyridinyl]-2,8-dioxooct-6-en-3-yl]carbamate?

The IUPAC name of 3-amino-1-[[4-(3-methylbutan-2-yl)-1-(2-trimethylsilylethoxymethyl)benzimidazol-2-yl]methyl]pyridin-2-one;deuterio(fluoro)methane;(E,2S)-7-(dimethylamino)-2-(methoxycarbonylamino)-7-oxohept-5-enoic acid;methyl N-[(E,3S)-8-(dimethylamino)-1-[1-[[7-(1-hydroxy-2-methylpropyl)-3H-indol-2-yl]methyl]-2-oxo-3-pyridinyl]-2,8-dioxooct-6-en-3-yl]carbamate;methyl N-[(E,3S)-8-(dimethylamino)-1-[1-[[4-(3-methylbutan-2-yl)-1-(2-trimethylsilylethoxymethyl)benzimidazol-2-yl]methyl]-2-oxo-3-pyridinyl]-2,8-dioxooct-6-en-3-yl]carbamate (CID 157300953) is 3-amino-1-[[4-(3-methylbutan-2-yl)-1-(2-trimethylsilylethoxymethyl)benzimidazol-2-yl]methyl]pyridin-2-one;deuterio(fluoro)methane;(E,2S)-7-(dimethylamino)-2-(methoxycarbonylamino)-7-oxohept-5-enoic acid;methyl N-[(E,3S)-8-(dimethylamino)-1-[1-[[7-(1-hydroxy-2-methylpropyl)-3H-indol-2-yl]methyl]-2-oxo-3-pyridinyl]-2,8-dioxooct-6-en-3-yl]carbamate;methyl N-[(E,3S)-8-(dimethylamino)-1-[1-[[4-(3-methylbutan-2-yl)-1-(2-trimethylsilylethoxymethyl)benzimidazol-2-yl]methyl]-2-oxo-3-pyridinyl]-2,8-dioxooct-6-en-3-yl]carbamate.

What is the SMILES notation for 3-amino-1-[[4-(3-methylbutan-2-yl)-1-(2-trimethylsilylethoxymethyl)benzimidazol-2-yl]methyl]pyridin-2-one;deuterio(fluoro)methane;(E,2S)-7-(dimethylamino)-2-(methoxycarbonylamino)-7-oxohept-5-enoic acid;methyl N-[(E,3S)-8-(dimethylamino)-1-[1-[[7-(1-hydroxy-2-methylpropyl)-3H-indol-2-yl]methyl]-2-oxo-3-pyridinyl]-2,8-dioxooct-6-en-3-yl]carbamate;methyl N-[(E,3S)-8-(dimethylamino)-1-[1-[[4-(3-methylbutan-2-yl)-1-(2-trimethylsilylethoxymethyl)benzimidazol-2-yl]methyl]-2-oxo-3-pyridinyl]-2,8-dioxooct-6-en-3-yl]carbamate?

The canonical SMILES for 3-amino-1-[[4-(3-methylbutan-2-yl)-1-(2-trimethylsilylethoxymethyl)benzimidazol-2-yl]methyl]pyridin-2-one;deuterio(fluoro)methane;(E,2S)-7-(dimethylamino)-2-(methoxycarbonylamino)-7-oxohept-5-enoic acid;methyl N-[(E,3S)-8-(dimethylamino)-1-[1-[[7-(1-hydroxy-2-methylpropyl)-3H-indol-2-yl]methyl]-2-oxo-3-pyridinyl]-2,8-dioxooct-6-en-3-yl]carbamate;methyl N-[(E,3S)-8-(dimethylamino)-1-[1-[[4-(3-methylbutan-2-yl)-1-(2-trimethylsilylethoxymethyl)benzimidazol-2-yl]methyl]-2-oxo-3-pyridinyl]-2,8-dioxooct-6-en-3-yl]carbamate is CC(C)C(C)c1cccc2c1nc(Cn1cccc(N)c1=O)n2COCC[Si](C)(C)C.COC(=O)N[C@@H](CC/C=C/C(=O)N(C)C)C(=O)Cc1cccn(CC2=Nc3c(cccc3C(O)C(C)C)C2)c1=O.COC(=O)N[C@@H](CC/C=C/C(=O)N(C)C)C(=O)Cc1cccn(Cc2nc3c(C(C)C(C)C)cccc3n2COCC[Si](C)(C)C)c1=O.COC(=O)N[C@@H](CC/C=C/C(=O)N(C)C)C(=O)O.[2H]CF.

What is the InChIKey of 3-amino-1-[[4-(3-methylbutan-2-yl)-1-(2-trimethylsilylethoxymethyl)benzimidazol-2-yl]methyl]pyridin-2-one;deuterio(fluoro)methane;(E,2S)-7-(dimethylamino)-2-(methoxycarbonylamino)-7-oxohept-5-enoic acid;methyl N-[(E,3S)-8-(dimethylamino)-1-[1-[[7-(1-hydroxy-2-methylpropyl)-3H-indol-2-yl]methyl]-2-oxo-3-pyridinyl]-2,8-dioxooct-6-en-3-yl]carbamate;methyl N-[(E,3S)-8-(dimethylamino)-1-[1-[[4-(3-methylbutan-2-yl)-1-(2-trimethylsilylethoxymethyl)benzimidazol-2-yl]methyl]-2-oxo-3-pyridinyl]-2,8-dioxooct-6-en-3-yl]carbamate?

The InChIKey is BBWVMWVQJSZYCB-XGJZEQFPSA-N. The full InChI is InChI=1S/C36H53N5O6Si.C30H38N4O6.C24H36N4O2Si.C11H18N2O5.CH3F/c1-25(2)26(3)28-15-12-17-30-34(28)38-32(41(30)24-47-20-21-48(7,8)9)23-40-19-13-14-27(35(40)44)22-31(42)29(37-36(45)46-6)16-10-11-18-33(43)39(4)5;1-19(2)28(37)23-12-8-10-20-16-22(31-27(20)23)18-34-15-9-11-21(29(34)38)17-25(35)24(32-30(39)40-5)13-6-7-14-26(36)33(3)4;1-17(2)18(3)19-9-7-11-21-23(19)26-22(15-27-12-8-10-20(25)24(27)29)28(21)16-30-13-14-31(4,5)6;1-13(2)9(14)7-5-4-6-8(10(15)16)12-11(17)18-3;1-2/h11-15,17-19,25-26,29H,10,16,20-24H2,1-9H3,(H,37,45);7-12,14-15,19,24,28,37H,6,13,16-18H2,1-5H3,(H,32,39);7-12,17-18H,13-16,25H2,1-6H3;5,7-8H,4,6H2,1-3H3,(H,12,17)(H,15,16);1H3/b18-11+;14-7+;;7-5+;/t26?,29-;24-,28?;;8-;/m00.0./s1/i;;;;1D.

What are the key properties of 3-amino-1-[[4-(3-methylbutan-2-yl)-1-(2-trimethylsilylethoxymethyl)benzimidazol-2-yl]methyl]pyridin-2-one;deuterio(fluoro)methane;(E,2S)-7-(dimethylamino)-2-(methoxycarbonylamino)-7-oxohept-5-enoic acid;methyl N-[(E,3S)-8-(dimethylamino)-1-[1-[[7-(1-hydroxy-2-methylpropyl)-3H-indol-2-yl]methyl]-2-oxo-3-pyridinyl]-2,8-dioxooct-6-en-3-yl]carbamate;methyl N-[(E,3S)-8-(dimethylamino)-1-[1-[[4-(3-methylbutan-2-yl)-1-(2-trimethylsilylethoxymethyl)benzimidazol-2-yl]methyl]-2-oxo-3-pyridinyl]-2,8-dioxooct-6-en-3-yl]carbamate?

3-amino-1-[[4-(3-methylbutan-2-yl)-1-(2-trimethylsilylethoxymethyl)benzimidazol-2-yl]methyl]pyridin-2-one;deuterio(fluoro)methane;(E,2S)-7-(dimethylamino)-2-(methoxycarbonylamino)-7-oxohept-5-enoic acid;methyl N-[(E,3S)-8-(dimethylamino)-1-[1-[[7-(1-hydroxy-2-methylpropyl)-3H-indol-2-yl]methyl]-2-oxo-3-pyridinyl]-2,8-dioxooct-6-en-3-yl]carbamate;methyl N-[(E,3S)-8-(dimethylamino)-1-[1-[[4-(3-methylbutan-2-yl)-1-(2-trimethylsilylethoxymethyl)benzimidazol-2-yl]methyl]-2-oxo-3-pyridinyl]-2,8-dioxooct-6-en-3-yl]carbamate has a molecular weight of 1964.57 g/mol, XLogP of 14.41, 44 rotatable bonds, 6 hydrogen bond donors, and 27 hydrogen bond acceptors.

Where does this data come from?

All data for 3-amino-1-[[4-(3-methylbutan-2-yl)-1-(2-trimethylsilylethoxymethyl)benzimidazol-2-yl]methyl]pyridin-2-one;deuterio(fluoro)methane;(E,2S)-7-(dimethylamino)-2-(methoxycarbonylamino)-7-oxohept-5-enoic acid;methyl N-[(E,3S)-8-(dimethylamino)-1-[1-[[7-(1-hydroxy-2-methylpropyl)-3H-indol-2-yl]methyl]-2-oxo-3-pyridinyl]-2,8-dioxooct-6-en-3-yl]carbamate;methyl N-[(E,3S)-8-(dimethylamino)-1-[1-[[4-(3-methylbutan-2-yl)-1-(2-trimethylsilylethoxymethyl)benzimidazol-2-yl]methyl]-2-oxo-3-pyridinyl]-2,8-dioxooct-6-en-3-yl]carbamate is sourced from PubChem (CID 157300953), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).