tert-butyl 2-[[3-[[(E,2S)-7-(dimethylamino)-2-(methoxycarbonylamino)-7-oxohept-5-enoyl]amino]-2-oxo-1-pyridinyl]methyl]-5,7-difluoro-4-(2-methylpropyl)benzimidazole-1-carboxylate

C33H42F2N6O7 — CID 146348159

IUPACtert-butyl 2-[[3-[[(E,2S)-7-(dimethylamino)-2-(methoxycarbonylamino)-7-oxohept-5-enoyl]amino]-2-oxo-1-pyridinyl]methyl]-5,7-difluoro-4-(2-methylpropyl)benzimidazole-1-carboxylate
SMILESCOC(=O)N[C@@H](CC/C=C/C(=O)N(C)C)C(=O)Nc1cccn(Cc2nc3c(CC(C)C)c(F)cc(F)c3n2C(=O)OC(C)(C)C)c1=O
InChIInChI=1S/C33H42F2N6O7/c1-19(2)16-20-21(34)17-22(35)28-27(20)38-25(41(28)32(46)48-33(3,4)5)18-40-15-11-13-24(30(40)44)36-29(43)23(37-31(45)47-8)12-9-10-14-26(42)39(6)7/h10-11,13-15,17,19,23H,9,12,16,18H2,1-8H3,(H,36,43)(H,37,45)/b14-10+/t23-/m0/s1
InChIKeyBFFSEFMULRPCNH-XFKHSMSJSA-N
MW672.73 g/mol
LogP4.59
Rot. Bonds11

About tert-butyl 2-[[3-[[(E,2S)-7-(dimethylamino)-2-(methoxycarbonylamino)-7-oxohept-5-enoyl]amino]-2-oxo-1-pyridinyl]methyl]-5,7-difluoro-4-(2-methylpropyl)benzimidazole-1-carboxylate

tert-butyl 2-[[3-[[(E,2S)-7-(dimethylamino)-2-(methoxycarbonylamino)-7-oxohept-5-enoyl]amino]-2-oxo-1-pyridinyl]methyl]-5,7-difluoro-4-(2-methylpropyl)benzimidazole-1-carboxylate (PubChem CID 146348159) has the molecular formula C33H42F2N6O7 and a molecular weight of 672.73 g/mol. Its IUPAC name is tert-butyl 2-[[3-[[(E,2S)-7-(dimethylamino)-2-(methoxycarbonylamino)-7-oxohept-5-enoyl]amino]-2-oxo-1-pyridinyl]methyl]-5,7-difluoro-4-(2-methylpropyl)benzimidazole-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 2-[[3-[[(E,2S)-7-(dimethylamino)-2-(methoxycarbonylamino)-7-oxohept-5-enoyl]amino]-2-oxo-1-pyridinyl]methyl]-5,7-difluoro-4-(2-methylpropyl)benzimidazole-1-carboxylate
PubChem CID146348159
Molecular FormulaC33H42F2N6O7
Molecular Weight672.73 g/mol
Exact Mass672.31
IUPAC Nametert-butyl 2-[[3-[[(E,2S)-7-(dimethylamino)-2-(methoxycarbonylamino)-7-oxohept-5-enoyl]amino]-2-oxo-1-pyridinyl]methyl]-5,7-difluoro-4-(2-methylpropyl)benzimidazole-1-carboxylate
SMILESCOC(=O)N[C@@H](CC/C=C/C(=O)N(C)C)C(=O)Nc1cccn(Cc2nc3c(CC(C)C)c(F)cc(F)c3n2C(=O)OC(C)(C)C)c1=O
InChIInChI=1S/C33H42F2N6O7/c1-19(2)16-20-21(34)17-22(35)28-27(20)38-25(41(28)32(46)48-33(3,4)5)18-40-15-11-13-24(30(40)44)36-29(43)23(37-31(45)47-8)12-9-10-14-26(42)39(6)7/h10-11,13-15,17,19,23H,9,12,16,18H2,1-8H3,(H,36,43)(H,37,45)/b14-10+/t23-/m0/s1
InChIKeyBFFSEFMULRPCNH-XFKHSMSJSA-N
XLogP4.59
TPSA153.86 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds11
Heavy Atoms48
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500672.73
LogP ≤ 54.59
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze tert-butyl 2-[[3-[[(E,2S)-7-(dimethylamino)-2-(methoxycarbonylamino)-7-oxohept-5-enoyl]amino]-2-oxo-1-pyridinyl]methyl]-5,7-difluoro-4-(2-methylpropyl)benzimidazole-1-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[[3-[[(E,2S)-7-(dimethylamino)-2-(methoxycarbonylamino)-7-oxohept-5-enoyl]amino]-2-oxo-1-pyridinyl]methyl]-5,7-difluoro-4-(2-methylpropyl)benzimidazole-1-carboxylate?
The IUPAC name of tert-butyl 2-[[3-[[(E,2S)-7-(dimethylamino)-2-(methoxycarbonylamino)-7-oxohept-5-enoyl]amino]-2-oxo-1-pyridinyl]methyl]-5,7-difluoro-4-(2-methylpropyl)benzimidazole-1-carboxylate (CID 146348159) is tert-butyl 2-[[3-[[(E,2S)-7-(dimethylamino)-2-(methoxycarbonylamino)-7-oxohept-5-enoyl]amino]-2-oxo-1-pyridinyl]methyl]-5,7-difluoro-4-(2-methylpropyl)benzimidazole-1-carboxylate.
What is the SMILES notation for tert-butyl 2-[[3-[[(E,2S)-7-(dimethylamino)-2-(methoxycarbonylamino)-7-oxohept-5-enoyl]amino]-2-oxo-1-pyridinyl]methyl]-5,7-difluoro-4-(2-methylpropyl)benzimidazole-1-carboxylate?
The canonical SMILES for tert-butyl 2-[[3-[[(E,2S)-7-(dimethylamino)-2-(methoxycarbonylamino)-7-oxohept-5-enoyl]amino]-2-oxo-1-pyridinyl]methyl]-5,7-difluoro-4-(2-methylpropyl)benzimidazole-1-carboxylate is COC(=O)N[C@@H](CC/C=C/C(=O)N(C)C)C(=O)Nc1cccn(Cc2nc3c(CC(C)C)c(F)cc(F)c3n2C(=O)OC(C)(C)C)c1=O.
What is the InChIKey of tert-butyl 2-[[3-[[(E,2S)-7-(dimethylamino)-2-(methoxycarbonylamino)-7-oxohept-5-enoyl]amino]-2-oxo-1-pyridinyl]methyl]-5,7-difluoro-4-(2-methylpropyl)benzimidazole-1-carboxylate?
The InChIKey is BFFSEFMULRPCNH-XFKHSMSJSA-N. The full InChI is InChI=1S/C33H42F2N6O7/c1-19(2)16-20-21(34)17-22(35)28-27(20)38-25(41(28)32(46)48-33(3,4)5)18-40-15-11-13-24(30(40)44)36-29(43)23(37-31(45)47-8)12-9-10-14-26(42)39(6)7/h10-11,13-15,17,19,23H,9,12,16,18H2,1-8H3,(H,36,43)(H,37,45)/b14-10+/t23-/m0/s1.
What are the key properties of tert-butyl 2-[[3-[[(E,2S)-7-(dimethylamino)-2-(methoxycarbonylamino)-7-oxohept-5-enoyl]amino]-2-oxo-1-pyridinyl]methyl]-5,7-difluoro-4-(2-methylpropyl)benzimidazole-1-carboxylate?
tert-butyl 2-[[3-[[(E,2S)-7-(dimethylamino)-2-(methoxycarbonylamino)-7-oxohept-5-enoyl]amino]-2-oxo-1-pyridinyl]methyl]-5,7-difluoro-4-(2-methylpropyl)benzimidazole-1-carboxylate has a molecular weight of 672.73 g/mol, XLogP of 4.59, 11 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-[[3-[[(E,2S)-7-(dimethylamino)-2-(methoxycarbonylamino)-7-oxohept-5-enoyl]amino]-2-oxo-1-pyridinyl]methyl]-5,7-difluoro-4-(2-methylpropyl)benzimidazole-1-carboxylate is sourced from PubChem (CID 146348159), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).