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

C29H33FN6O7 — CID 146363519

IUPACcyclopropylmethyl 2-[[3-[[(E,2S)-7-(dimethylamino)-2-(methoxycarbonylamino)-7-oxohept-5-enoyl]amino]-2-oxo-1-pyridinyl]methyl]-5-fluorobenzimidazole-1-carboxylate
SMILESCOC(=O)N[C@@H](CC/C=C/C(=O)N(C)C)C(=O)Nc1cccn(Cc2nc3cc(F)ccc3n2C(=O)OCC2CC2)c1=O
InChIInChI=1S/C29H33FN6O7/c1-34(2)25(37)9-5-4-7-20(33-28(40)42-3)26(38)32-21-8-6-14-35(27(21)39)16-24-31-22-15-19(30)12-13-23(22)36(24)29(41)43-17-18-10-11-18/h5-6,8-9,12-15,18,20H,4,7,10-11,16-17H2,1-3H3,(H,32,38)(H,33,40)/b9-5+/t20-/m0/s1
InChIKeyDCHUMNGTGPLBEV-MRSBXDGLSA-N
MW596.62 g/mol
LogP2.87
Rot. Bonds11

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

cyclopropylmethyl 2-[[3-[[(E,2S)-7-(dimethylamino)-2-(methoxycarbonylamino)-7-oxohept-5-enoyl]amino]-2-oxo-1-pyridinyl]methyl]-5-fluorobenzimidazole-1-carboxylate (PubChem CID 146363519) has the molecular formula C29H33FN6O7 and a molecular weight of 596.62 g/mol. Its IUPAC name is cyclopropylmethyl 2-[[3-[[(E,2S)-7-(dimethylamino)-2-(methoxycarbonylamino)-7-oxohept-5-enoyl]amino]-2-oxo-1-pyridinyl]methyl]-5-fluorobenzimidazole-1-carboxylate.

Molecular Properties

Compound Namecyclopropylmethyl 2-[[3-[[(E,2S)-7-(dimethylamino)-2-(methoxycarbonylamino)-7-oxohept-5-enoyl]amino]-2-oxo-1-pyridinyl]methyl]-5-fluorobenzimidazole-1-carboxylate
PubChem CID146363519
Molecular FormulaC29H33FN6O7
Molecular Weight596.62 g/mol
Exact Mass596.24
IUPAC Namecyclopropylmethyl 2-[[3-[[(E,2S)-7-(dimethylamino)-2-(methoxycarbonylamino)-7-oxohept-5-enoyl]amino]-2-oxo-1-pyridinyl]methyl]-5-fluorobenzimidazole-1-carboxylate
SMILESCOC(=O)N[C@@H](CC/C=C/C(=O)N(C)C)C(=O)Nc1cccn(Cc2nc3cc(F)ccc3n2C(=O)OCC2CC2)c1=O
InChIInChI=1S/C29H33FN6O7/c1-34(2)25(37)9-5-4-7-20(33-28(40)42-3)26(38)32-21-8-6-14-35(27(21)39)16-24-31-22-15-19(30)12-13-23(22)36(24)29(41)43-17-18-10-11-18/h5-6,8-9,12-15,18,20H,4,7,10-11,16-17H2,1-3H3,(H,32,38)(H,33,40)/b9-5+/t20-/m0/s1
InChIKeyDCHUMNGTGPLBEV-MRSBXDGLSA-N
XLogP2.87
TPSA153.86 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds11
Heavy Atoms43
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500596.62
LogP ≤ 52.87
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

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

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Frequently Asked Questions

What is the IUPAC name of cyclopropylmethyl 2-[[3-[[(E,2S)-7-(dimethylamino)-2-(methoxycarbonylamino)-7-oxohept-5-enoyl]amino]-2-oxo-1-pyridinyl]methyl]-5-fluorobenzimidazole-1-carboxylate?
The IUPAC name of cyclopropylmethyl 2-[[3-[[(E,2S)-7-(dimethylamino)-2-(methoxycarbonylamino)-7-oxohept-5-enoyl]amino]-2-oxo-1-pyridinyl]methyl]-5-fluorobenzimidazole-1-carboxylate (CID 146363519) is cyclopropylmethyl 2-[[3-[[(E,2S)-7-(dimethylamino)-2-(methoxycarbonylamino)-7-oxohept-5-enoyl]amino]-2-oxo-1-pyridinyl]methyl]-5-fluorobenzimidazole-1-carboxylate.
What is the SMILES notation for cyclopropylmethyl 2-[[3-[[(E,2S)-7-(dimethylamino)-2-(methoxycarbonylamino)-7-oxohept-5-enoyl]amino]-2-oxo-1-pyridinyl]methyl]-5-fluorobenzimidazole-1-carboxylate?
The canonical SMILES for cyclopropylmethyl 2-[[3-[[(E,2S)-7-(dimethylamino)-2-(methoxycarbonylamino)-7-oxohept-5-enoyl]amino]-2-oxo-1-pyridinyl]methyl]-5-fluorobenzimidazole-1-carboxylate is COC(=O)N[C@@H](CC/C=C/C(=O)N(C)C)C(=O)Nc1cccn(Cc2nc3cc(F)ccc3n2C(=O)OCC2CC2)c1=O.
What is the InChIKey of cyclopropylmethyl 2-[[3-[[(E,2S)-7-(dimethylamino)-2-(methoxycarbonylamino)-7-oxohept-5-enoyl]amino]-2-oxo-1-pyridinyl]methyl]-5-fluorobenzimidazole-1-carboxylate?
The InChIKey is DCHUMNGTGPLBEV-MRSBXDGLSA-N. The full InChI is InChI=1S/C29H33FN6O7/c1-34(2)25(37)9-5-4-7-20(33-28(40)42-3)26(38)32-21-8-6-14-35(27(21)39)16-24-31-22-15-19(30)12-13-23(22)36(24)29(41)43-17-18-10-11-18/h5-6,8-9,12-15,18,20H,4,7,10-11,16-17H2,1-3H3,(H,32,38)(H,33,40)/b9-5+/t20-/m0/s1.
What are the key properties of cyclopropylmethyl 2-[[3-[[(E,2S)-7-(dimethylamino)-2-(methoxycarbonylamino)-7-oxohept-5-enoyl]amino]-2-oxo-1-pyridinyl]methyl]-5-fluorobenzimidazole-1-carboxylate?
cyclopropylmethyl 2-[[3-[[(E,2S)-7-(dimethylamino)-2-(methoxycarbonylamino)-7-oxohept-5-enoyl]amino]-2-oxo-1-pyridinyl]methyl]-5-fluorobenzimidazole-1-carboxylate has a molecular weight of 596.62 g/mol, XLogP of 2.87, 11 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for cyclopropylmethyl 2-[[3-[[(E,2S)-7-(dimethylamino)-2-(methoxycarbonylamino)-7-oxohept-5-enoyl]amino]-2-oxo-1-pyridinyl]methyl]-5-fluorobenzimidazole-1-carboxylate is sourced from PubChem (CID 146363519), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).