tert-butyl 2-[[3-[[(E,2S)-7-(dimethylamino)-2-(methoxycarbonylamino)-7-oxohept-5-enoyl]amino]-2-oxo-1-pyridinyl]methyl]-6-fluoro-4-(3,3,3-trifluoropropyl)benzimidazole-1-carboxylate

C32H38F4N6O7 — CID 146348495

IUPACtert-butyl 2-[[3-[[(E,2S)-7-(dimethylamino)-2-(methoxycarbonylamino)-7-oxohept-5-enoyl]amino]-2-oxo-1-pyridinyl]methyl]-6-fluoro-4-(3,3,3-trifluoropropyl)benzimidazole-1-carboxylate
SMILESCOC(=O)N[C@@H](CC/C=C/C(=O)N(C)C)C(=O)Nc1cccn(Cc2nc3c(CCC(F)(F)F)cc(F)cc3n2C(=O)OC(C)(C)C)c1=O
InChIInChI=1S/C32H38F4N6O7/c1-31(2,3)49-30(47)42-23-17-20(33)16-19(13-14-32(34,35)36)26(23)39-24(42)18-41-15-9-11-22(28(41)45)37-27(44)21(38-29(46)48-6)10-7-8-12-25(43)40(4)5/h8-9,11-12,15-17,21H,7,10,13-14,18H2,1-6H3,(H,37,44)(H,38,46)/b12-8+/t21-/m0/s1
InChIKeyPEAXABAWLZNIRO-HSRJRILOSA-N
MW694.68 g/mol
LogP4.75
Rot. Bonds11

About tert-butyl 2-[[3-[[(E,2S)-7-(dimethylamino)-2-(methoxycarbonylamino)-7-oxohept-5-enoyl]amino]-2-oxo-1-pyridinyl]methyl]-6-fluoro-4-(3,3,3-trifluoropropyl)benzimidazole-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-(3,3,3-trifluoropropyl)benzimidazole-1-carboxylate (PubChem CID 146348495) has the molecular formula C32H38F4N6O7 and a molecular weight of 694.68 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]-6-fluoro-4-(3,3,3-trifluoropropyl)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]-6-fluoro-4-(3,3,3-trifluoropropyl)benzimidazole-1-carboxylate
PubChem CID146348495
Molecular FormulaC32H38F4N6O7
Molecular Weight694.68 g/mol
Exact Mass694.27
IUPAC Nametert-butyl 2-[[3-[[(E,2S)-7-(dimethylamino)-2-(methoxycarbonylamino)-7-oxohept-5-enoyl]amino]-2-oxo-1-pyridinyl]methyl]-6-fluoro-4-(3,3,3-trifluoropropyl)benzimidazole-1-carboxylate
SMILESCOC(=O)N[C@@H](CC/C=C/C(=O)N(C)C)C(=O)Nc1cccn(Cc2nc3c(CCC(F)(F)F)cc(F)cc3n2C(=O)OC(C)(C)C)c1=O
InChIInChI=1S/C32H38F4N6O7/c1-31(2,3)49-30(47)42-23-17-20(33)16-19(13-14-32(34,35)36)26(23)39-24(42)18-41-15-9-11-22(28(41)45)37-27(44)21(38-29(46)48-6)10-7-8-12-25(43)40(4)5/h8-9,11-12,15-17,21H,7,10,13-14,18H2,1-6H3,(H,37,44)(H,38,46)/b12-8+/t21-/m0/s1
InChIKeyPEAXABAWLZNIRO-HSRJRILOSA-N
XLogP4.75
TPSA153.86 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds11
Heavy Atoms49
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500694.68
LogP ≤ 54.75
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]-6-fluoro-4-(3,3,3-trifluoropropyl)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]-6-fluoro-4-(3,3,3-trifluoropropyl)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]-6-fluoro-4-(3,3,3-trifluoropropyl)benzimidazole-1-carboxylate (CID 146348495) is tert-butyl 2-[[3-[[(E,2S)-7-(dimethylamino)-2-(methoxycarbonylamino)-7-oxohept-5-enoyl]amino]-2-oxo-1-pyridinyl]methyl]-6-fluoro-4-(3,3,3-trifluoropropyl)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]-6-fluoro-4-(3,3,3-trifluoropropyl)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]-6-fluoro-4-(3,3,3-trifluoropropyl)benzimidazole-1-carboxylate is COC(=O)N[C@@H](CC/C=C/C(=O)N(C)C)C(=O)Nc1cccn(Cc2nc3c(CCC(F)(F)F)cc(F)cc3n2C(=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]-6-fluoro-4-(3,3,3-trifluoropropyl)benzimidazole-1-carboxylate?
The InChIKey is PEAXABAWLZNIRO-HSRJRILOSA-N. The full InChI is InChI=1S/C32H38F4N6O7/c1-31(2,3)49-30(47)42-23-17-20(33)16-19(13-14-32(34,35)36)26(23)39-24(42)18-41-15-9-11-22(28(41)45)37-27(44)21(38-29(46)48-6)10-7-8-12-25(43)40(4)5/h8-9,11-12,15-17,21H,7,10,13-14,18H2,1-6H3,(H,37,44)(H,38,46)/b12-8+/t21-/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]-6-fluoro-4-(3,3,3-trifluoropropyl)benzimidazole-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-(3,3,3-trifluoropropyl)benzimidazole-1-carboxylate has a molecular weight of 694.68 g/mol, XLogP of 4.75, 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]-6-fluoro-4-(3,3,3-trifluoropropyl)benzimidazole-1-carboxylate is sourced from PubChem (CID 146348495), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).