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

C30H37F2N5O6 — CID 170077273

IUPACtert-butyl 2-[[3-[[(E)-7-(dimethylamino)-7-oxohept-5-enoyl]amino]-2-oxo-1-pyridinyl]methyl]-5,7-difluoro-4-propan-2-yloxybenzimidazole-1-carboxylate
SMILESCC(C)Oc1c(F)cc(F)c2c1nc(Cn1cccc(NC(=O)CCC/C=C/C(=O)N(C)C)c1=O)n2C(=O)OC(C)(C)C
InChIInChI=1S/C30H37F2N5O6/c1-18(2)42-27-20(32)16-19(31)26-25(27)34-22(37(26)29(41)43-30(3,4)5)17-36-15-11-12-21(28(36)40)33-23(38)13-9-8-10-14-24(39)35(6)7/h10-12,14-16,18H,8-9,13,17H2,1-7H3,(H,33,38)/b14-10+
InChIKeyGCRCLKGFOFRBBI-GXDHUFHOSA-N
MW601.65 g/mol
LogP4.85
Rot. Bonds10

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

tert-butyl 2-[[3-[[(E)-7-(dimethylamino)-7-oxohept-5-enoyl]amino]-2-oxo-1-pyridinyl]methyl]-5,7-difluoro-4-propan-2-yloxybenzimidazole-1-carboxylate (PubChem CID 170077273) has the molecular formula C30H37F2N5O6 and a molecular weight of 601.65 g/mol. Its IUPAC name is tert-butyl 2-[[3-[[(E)-7-(dimethylamino)-7-oxohept-5-enoyl]amino]-2-oxo-1-pyridinyl]methyl]-5,7-difluoro-4-propan-2-yloxybenzimidazole-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 2-[[3-[[(E)-7-(dimethylamino)-7-oxohept-5-enoyl]amino]-2-oxo-1-pyridinyl]methyl]-5,7-difluoro-4-propan-2-yloxybenzimidazole-1-carboxylate
PubChem CID170077273
Molecular FormulaC30H37F2N5O6
Molecular Weight601.65 g/mol
Exact Mass601.27
IUPAC Nametert-butyl 2-[[3-[[(E)-7-(dimethylamino)-7-oxohept-5-enoyl]amino]-2-oxo-1-pyridinyl]methyl]-5,7-difluoro-4-propan-2-yloxybenzimidazole-1-carboxylate
SMILESCC(C)Oc1c(F)cc(F)c2c1nc(Cn1cccc(NC(=O)CCC/C=C/C(=O)N(C)C)c1=O)n2C(=O)OC(C)(C)C
InChIInChI=1S/C30H37F2N5O6/c1-18(2)42-27-20(32)16-19(31)26-25(27)34-22(37(26)29(41)43-30(3,4)5)17-36-15-11-12-21(28(36)40)33-23(38)13-9-8-10-14-24(39)35(6)7/h10-12,14-16,18H,8-9,13,17H2,1-7H3,(H,33,38)/b14-10+
InChIKeyGCRCLKGFOFRBBI-GXDHUFHOSA-N
XLogP4.85
TPSA124.76 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds10
Heavy Atoms43
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500601.65
LogP ≤ 54.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[[3-[[(E)-7-(dimethylamino)-7-oxohept-5-enoyl]amino]-2-oxo-1-pyridinyl]methyl]-5,7-difluoro-4-propan-2-yloxybenzimidazole-1-carboxylate?
The IUPAC name of tert-butyl 2-[[3-[[(E)-7-(dimethylamino)-7-oxohept-5-enoyl]amino]-2-oxo-1-pyridinyl]methyl]-5,7-difluoro-4-propan-2-yloxybenzimidazole-1-carboxylate (CID 170077273) is tert-butyl 2-[[3-[[(E)-7-(dimethylamino)-7-oxohept-5-enoyl]amino]-2-oxo-1-pyridinyl]methyl]-5,7-difluoro-4-propan-2-yloxybenzimidazole-1-carboxylate.
What is the SMILES notation for tert-butyl 2-[[3-[[(E)-7-(dimethylamino)-7-oxohept-5-enoyl]amino]-2-oxo-1-pyridinyl]methyl]-5,7-difluoro-4-propan-2-yloxybenzimidazole-1-carboxylate?
The canonical SMILES for tert-butyl 2-[[3-[[(E)-7-(dimethylamino)-7-oxohept-5-enoyl]amino]-2-oxo-1-pyridinyl]methyl]-5,7-difluoro-4-propan-2-yloxybenzimidazole-1-carboxylate is CC(C)Oc1c(F)cc(F)c2c1nc(Cn1cccc(NC(=O)CCC/C=C/C(=O)N(C)C)c1=O)n2C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl 2-[[3-[[(E)-7-(dimethylamino)-7-oxohept-5-enoyl]amino]-2-oxo-1-pyridinyl]methyl]-5,7-difluoro-4-propan-2-yloxybenzimidazole-1-carboxylate?
The InChIKey is GCRCLKGFOFRBBI-GXDHUFHOSA-N. The full InChI is InChI=1S/C30H37F2N5O6/c1-18(2)42-27-20(32)16-19(31)26-25(27)34-22(37(26)29(41)43-30(3,4)5)17-36-15-11-12-21(28(36)40)33-23(38)13-9-8-10-14-24(39)35(6)7/h10-12,14-16,18H,8-9,13,17H2,1-7H3,(H,33,38)/b14-10+.
What are the key properties of tert-butyl 2-[[3-[[(E)-7-(dimethylamino)-7-oxohept-5-enoyl]amino]-2-oxo-1-pyridinyl]methyl]-5,7-difluoro-4-propan-2-yloxybenzimidazole-1-carboxylate?
tert-butyl 2-[[3-[[(E)-7-(dimethylamino)-7-oxohept-5-enoyl]amino]-2-oxo-1-pyridinyl]methyl]-5,7-difluoro-4-propan-2-yloxybenzimidazole-1-carboxylate has a molecular weight of 601.65 g/mol, XLogP of 4.85, 10 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-[[3-[[(E)-7-(dimethylamino)-7-oxohept-5-enoyl]amino]-2-oxo-1-pyridinyl]methyl]-5,7-difluoro-4-propan-2-yloxybenzimidazole-1-carboxylate is sourced from PubChem (CID 170077273), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).