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

C35H40N6O8 — CID 146363808

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

tert-butyl 2-[[3-[[(E,2S)-7-(dimethylamino)-2-(methoxycarbonylamino)-7-oxohept-5-enoyl]amino]-2-oxo-1-pyridinyl]methyl]-4-phenoxybenzimidazole-1-carboxylate (PubChem CID 146363808) has the molecular formula C35H40N6O8 and a molecular weight of 672.74 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]-4-phenoxybenzimidazole-1-carboxylate.

Molecular Properties

• Compound Name: tert-butyl 2-[[3-[[(E,2S)-7-(dimethylamino)-2-(methoxycarbonylamino)-7-oxohept-5-enoyl]amino]-2-oxo-1-pyridinyl]methyl]-4-phenoxybenzimidazole-1-carboxylate
• PubChem CID: 146363808
• Molecular Formula: C35H40N6O8
• Molecular Weight: 672.74 g/mol
• Exact Mass: 672.29
• IUPAC Name: tert-butyl 2-[[3-[[(E,2S)-7-(dimethylamino)-2-(methoxycarbonylamino)-7-oxohept-5-enoyl]amino]-2-oxo-1-pyridinyl]methyl]-4-phenoxybenzimidazole-1-carboxylate
• SMILES: COC(=O)N[C@@H](CC/C=C/C(=O)N(C)C)C(=O)Nc1cccn(Cc2nc3c(Oc4ccccc4)cccc3n2C(=O)OC(C)(C)C)c1=O
• InChI: InChI=1S/C35H40N6O8/c1-35(2,3)49-34(46)41-26-18-12-19-27(48-23-14-8-7-9-15-23)30(26)38-28(41)22-40-21-13-17-25(32(40)44)36-31(43)24(37-33(45)47-6)16-10-11-20-29(42)39(4)5/h7-9,11-15,17-21,24H,10,16,22H2,1-6H3,(H,36,43)(H,37,45)/b20-11+/t24-/m0/s1
• InChIKey: DHKRIBFATANKAO-JKBVIGQESA-N
• XLogP: 4.91
• TPSA: 163.09 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 11
• Rotatable Bonds: 11
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	672.74
LogP ≤ 5	4.91
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

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

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]-4-phenoxybenzimidazole-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]-4-phenoxybenzimidazole-1-carboxylate (CID 146363808) is tert-butyl 2-[[3-[[(E,2S)-7-(dimethylamino)-2-(methoxycarbonylamino)-7-oxohept-5-enoyl]amino]-2-oxo-1-pyridinyl]methyl]-4-phenoxybenzimidazole-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]-4-phenoxybenzimidazole-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]-4-phenoxybenzimidazole-1-carboxylate is COC(=O)N[C@@H](CC/C=C/C(=O)N(C)C)C(=O)Nc1cccn(Cc2nc3c(Oc4ccccc4)cccc3n2C(=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]-4-phenoxybenzimidazole-1-carboxylate?

The InChIKey is DHKRIBFATANKAO-JKBVIGQESA-N. The full InChI is InChI=1S/C35H40N6O8/c1-35(2,3)49-34(46)41-26-18-12-19-27(48-23-14-8-7-9-15-23)30(26)38-28(41)22-40-21-13-17-25(32(40)44)36-31(43)24(37-33(45)47-6)16-10-11-20-29(42)39(4)5/h7-9,11-15,17-21,24H,10,16,22H2,1-6H3,(H,36,43)(H,37,45)/b20-11+/t24-/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]-4-phenoxybenzimidazole-1-carboxylate?

tert-butyl 2-[[3-[[(E,2S)-7-(dimethylamino)-2-(methoxycarbonylamino)-7-oxohept-5-enoyl]amino]-2-oxo-1-pyridinyl]methyl]-4-phenoxybenzimidazole-1-carboxylate has a molecular weight of 672.74 g/mol, XLogP of 4.91, 11 rotatable bonds, 2 hydrogen bond donors, and 11 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]-4-phenoxybenzimidazole-1-carboxylate is sourced from PubChem (CID 146363808), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).