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

C32H37F5N6O7 — CID 150852844

IUPACtert-butyl 2-[[3-[[(E,2S)-7-(dimethylamino)-2-(methoxycarbonylamino)-7-oxohept-5-enoyl]amino]-2-oxo-1-pyridinyl]methyl]-5,6-difluoro-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)c(F)c(F)cc3n2C(=O)OC(C)(C)C)c1=O
InChIInChI=1S/C32H37F5N6O7/c1-31(2,3)50-30(48)43-22-16-19(33)25(34)18(13-14-32(35,36)37)26(22)40-23(43)17-42-15-9-11-21(28(42)46)38-27(45)20(39-29(47)49-6)10-7-8-12-24(44)41(4)5/h8-9,11-12,15-16,20H,7,10,13-14,17H2,1-6H3,(H,38,45)(H,39,47)/b12-8+/t20-/m0/s1
InChIKeyKQJRGFKSCKPAPE-MEJUDOHFSA-N
MW712.67 g/mol
LogP4.89
Rot. Bonds11

About tert-butyl 2-[[3-[[(E,2S)-7-(dimethylamino)-2-(methoxycarbonylamino)-7-oxohept-5-enoyl]amino]-2-oxo-1-pyridinyl]methyl]-5,6-difluoro-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]-5,6-difluoro-4-(3,3,3-trifluoropropyl)benzimidazole-1-carboxylate (PubChem CID 150852844) has the molecular formula C32H37F5N6O7 and a molecular weight of 712.67 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]-5,6-difluoro-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]-5,6-difluoro-4-(3,3,3-trifluoropropyl)benzimidazole-1-carboxylate
PubChem CID150852844
Molecular FormulaC32H37F5N6O7
Molecular Weight712.67 g/mol
Exact Mass712.26
IUPAC Nametert-butyl 2-[[3-[[(E,2S)-7-(dimethylamino)-2-(methoxycarbonylamino)-7-oxohept-5-enoyl]amino]-2-oxo-1-pyridinyl]methyl]-5,6-difluoro-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)c(F)c(F)cc3n2C(=O)OC(C)(C)C)c1=O
InChIInChI=1S/C32H37F5N6O7/c1-31(2,3)50-30(48)43-22-16-19(33)25(34)18(13-14-32(35,36)37)26(22)40-23(43)17-42-15-9-11-21(28(42)46)38-27(45)20(39-29(47)49-6)10-7-8-12-24(44)41(4)5/h8-9,11-12,15-16,20H,7,10,13-14,17H2,1-6H3,(H,38,45)(H,39,47)/b12-8+/t20-/m0/s1
InChIKeyKQJRGFKSCKPAPE-MEJUDOHFSA-N
XLogP4.89
TPSA153.86 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds11
Heavy Atoms50
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500712.67
LogP ≤ 54.89
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]-5,6-difluoro-4-(3,3,3-trifluoropropyl)benzimidazole-1-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

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]-5,6-difluoro-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]-5,6-difluoro-4-(3,3,3-trifluoropropyl)benzimidazole-1-carboxylate (CID 150852844) is tert-butyl 2-[[3-[[(E,2S)-7-(dimethylamino)-2-(methoxycarbonylamino)-7-oxohept-5-enoyl]amino]-2-oxo-1-pyridinyl]methyl]-5,6-difluoro-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]-5,6-difluoro-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]-5,6-difluoro-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)c(F)c(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]-5,6-difluoro-4-(3,3,3-trifluoropropyl)benzimidazole-1-carboxylate?
The InChIKey is KQJRGFKSCKPAPE-MEJUDOHFSA-N. The full InChI is InChI=1S/C32H37F5N6O7/c1-31(2,3)50-30(48)43-22-16-19(33)25(34)18(13-14-32(35,36)37)26(22)40-23(43)17-42-15-9-11-21(28(42)46)38-27(45)20(39-29(47)49-6)10-7-8-12-24(44)41(4)5/h8-9,11-12,15-16,20H,7,10,13-14,17H2,1-6H3,(H,38,45)(H,39,47)/b12-8+/t20-/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]-5,6-difluoro-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]-5,6-difluoro-4-(3,3,3-trifluoropropyl)benzimidazole-1-carboxylate has a molecular weight of 712.67 g/mol, XLogP of 4.89, 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]-5,6-difluoro-4-(3,3,3-trifluoropropyl)benzimidazole-1-carboxylate is sourced from PubChem (CID 150852844), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).