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

C33H41FN6O7 — CID 146348286

IUPACtert-butyl 4-(cyclopropylmethyl)-2-[[3-[[(E,2S)-7-(dimethylamino)-2-(methoxycarbonylamino)-7-oxohept-5-enoyl]amino]-2-oxo-1-pyridinyl]methyl]-6-fluorobenzimidazole-1-carboxylate
SMILESCOC(=O)N[C@@H](CC/C=C/C(=O)N(C)C)C(=O)Nc1cccn(Cc2nc3c(CC4CC4)cc(F)cc3n2C(=O)OC(C)(C)C)c1=O
InChIInChI=1S/C33H41FN6O7/c1-33(2,3)47-32(45)40-25-18-22(34)17-21(16-20-13-14-20)28(25)37-26(40)19-39-15-9-11-24(30(39)43)35-29(42)23(36-31(44)46-6)10-7-8-12-27(41)38(4)5/h8-9,11-12,15,17-18,20,23H,7,10,13-14,16,19H2,1-6H3,(H,35,42)(H,36,44)/b12-8+/t23-/m0/s1
InChIKeyAZMMGINCPODXLW-UJVYDMDKSA-N
MW652.72 g/mol
LogP4.21
Rot. Bonds11

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

tert-butyl 4-(cyclopropylmethyl)-2-[[3-[[(E,2S)-7-(dimethylamino)-2-(methoxycarbonylamino)-7-oxohept-5-enoyl]amino]-2-oxo-1-pyridinyl]methyl]-6-fluorobenzimidazole-1-carboxylate (PubChem CID 146348286) has the molecular formula C33H41FN6O7 and a molecular weight of 652.72 g/mol. Its IUPAC name is tert-butyl 4-(cyclopropylmethyl)-2-[[3-[[(E,2S)-7-(dimethylamino)-2-(methoxycarbonylamino)-7-oxohept-5-enoyl]amino]-2-oxo-1-pyridinyl]methyl]-6-fluorobenzimidazole-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-(cyclopropylmethyl)-2-[[3-[[(E,2S)-7-(dimethylamino)-2-(methoxycarbonylamino)-7-oxohept-5-enoyl]amino]-2-oxo-1-pyridinyl]methyl]-6-fluorobenzimidazole-1-carboxylate
PubChem CID146348286
Molecular FormulaC33H41FN6O7
Molecular Weight652.72 g/mol
Exact Mass652.30
IUPAC Nametert-butyl 4-(cyclopropylmethyl)-2-[[3-[[(E,2S)-7-(dimethylamino)-2-(methoxycarbonylamino)-7-oxohept-5-enoyl]amino]-2-oxo-1-pyridinyl]methyl]-6-fluorobenzimidazole-1-carboxylate
SMILESCOC(=O)N[C@@H](CC/C=C/C(=O)N(C)C)C(=O)Nc1cccn(Cc2nc3c(CC4CC4)cc(F)cc3n2C(=O)OC(C)(C)C)c1=O
InChIInChI=1S/C33H41FN6O7/c1-33(2,3)47-32(45)40-25-18-22(34)17-21(16-20-13-14-20)28(25)37-26(40)19-39-15-9-11-24(30(39)43)35-29(42)23(36-31(44)46-6)10-7-8-12-27(41)38(4)5/h8-9,11-12,15,17-18,20,23H,7,10,13-14,16,19H2,1-6H3,(H,35,42)(H,36,44)/b12-8+/t23-/m0/s1
InChIKeyAZMMGINCPODXLW-UJVYDMDKSA-N
XLogP4.21
TPSA153.86 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds11
Heavy Atoms47
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500652.72
LogP ≤ 54.21
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze tert-butyl 4-(cyclopropylmethyl)-2-[[3-[[(E,2S)-7-(dimethylamino)-2-(methoxycarbonylamino)-7-oxohept-5-enoyl]amino]-2-oxo-1-pyridinyl]methyl]-6-fluorobenzimidazole-1-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-(cyclopropylmethyl)-2-[[3-[[(E,2S)-7-(dimethylamino)-2-(methoxycarbonylamino)-7-oxohept-5-enoyl]amino]-2-oxo-1-pyridinyl]methyl]-6-fluorobenzimidazole-1-carboxylate?
The IUPAC name of tert-butyl 4-(cyclopropylmethyl)-2-[[3-[[(E,2S)-7-(dimethylamino)-2-(methoxycarbonylamino)-7-oxohept-5-enoyl]amino]-2-oxo-1-pyridinyl]methyl]-6-fluorobenzimidazole-1-carboxylate (CID 146348286) is tert-butyl 4-(cyclopropylmethyl)-2-[[3-[[(E,2S)-7-(dimethylamino)-2-(methoxycarbonylamino)-7-oxohept-5-enoyl]amino]-2-oxo-1-pyridinyl]methyl]-6-fluorobenzimidazole-1-carboxylate.
What is the SMILES notation for tert-butyl 4-(cyclopropylmethyl)-2-[[3-[[(E,2S)-7-(dimethylamino)-2-(methoxycarbonylamino)-7-oxohept-5-enoyl]amino]-2-oxo-1-pyridinyl]methyl]-6-fluorobenzimidazole-1-carboxylate?
The canonical SMILES for tert-butyl 4-(cyclopropylmethyl)-2-[[3-[[(E,2S)-7-(dimethylamino)-2-(methoxycarbonylamino)-7-oxohept-5-enoyl]amino]-2-oxo-1-pyridinyl]methyl]-6-fluorobenzimidazole-1-carboxylate is COC(=O)N[C@@H](CC/C=C/C(=O)N(C)C)C(=O)Nc1cccn(Cc2nc3c(CC4CC4)cc(F)cc3n2C(=O)OC(C)(C)C)c1=O.
What is the InChIKey of tert-butyl 4-(cyclopropylmethyl)-2-[[3-[[(E,2S)-7-(dimethylamino)-2-(methoxycarbonylamino)-7-oxohept-5-enoyl]amino]-2-oxo-1-pyridinyl]methyl]-6-fluorobenzimidazole-1-carboxylate?
The InChIKey is AZMMGINCPODXLW-UJVYDMDKSA-N. The full InChI is InChI=1S/C33H41FN6O7/c1-33(2,3)47-32(45)40-25-18-22(34)17-21(16-20-13-14-20)28(25)37-26(40)19-39-15-9-11-24(30(39)43)35-29(42)23(36-31(44)46-6)10-7-8-12-27(41)38(4)5/h8-9,11-12,15,17-18,20,23H,7,10,13-14,16,19H2,1-6H3,(H,35,42)(H,36,44)/b12-8+/t23-/m0/s1.
What are the key properties of tert-butyl 4-(cyclopropylmethyl)-2-[[3-[[(E,2S)-7-(dimethylamino)-2-(methoxycarbonylamino)-7-oxohept-5-enoyl]amino]-2-oxo-1-pyridinyl]methyl]-6-fluorobenzimidazole-1-carboxylate?
tert-butyl 4-(cyclopropylmethyl)-2-[[3-[[(E,2S)-7-(dimethylamino)-2-(methoxycarbonylamino)-7-oxohept-5-enoyl]amino]-2-oxo-1-pyridinyl]methyl]-6-fluorobenzimidazole-1-carboxylate has a molecular weight of 652.72 g/mol, XLogP of 4.21, 11 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-(cyclopropylmethyl)-2-[[3-[[(E,2S)-7-(dimethylamino)-2-(methoxycarbonylamino)-7-oxohept-5-enoyl]amino]-2-oxo-1-pyridinyl]methyl]-6-fluorobenzimidazole-1-carboxylate is sourced from PubChem (CID 146348286), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).