tert-butyl 2-[[3-[[(E)-7-(2-hydroxyethylamino)-2-(methoxycarbonylamino)-7-oxohept-5-enoyl]amino]-2-oxo-1-pyridinyl]methyl]benzimidazole-1-carboxylate

C29H36N6O8 — CID 146349402

About tert-butyl 2-[[3-[[(E)-7-(2-hydroxyethylamino)-2-(methoxycarbonylamino)-7-oxohept-5-enoyl]amino]-2-oxo-1-pyridinyl]methyl]benzimidazole-1-carboxylate

tert-butyl 2-[[3-[[(E)-7-(2-hydroxyethylamino)-2-(methoxycarbonylamino)-7-oxohept-5-enoyl]amino]-2-oxo-1-pyridinyl]methyl]benzimidazole-1-carboxylate (PubChem CID 146349402) has the molecular formula C29H36N6O8 and a molecular weight of 596.64 g/mol. Its IUPAC name is tert-butyl 2-[[3-[[(E)-7-(2-hydroxyethylamino)-2-(methoxycarbonylamino)-7-oxohept-5-enoyl]amino]-2-oxo-1-pyridinyl]methyl]benzimidazole-1-carboxylate.

Molecular Properties

• Compound Name: tert-butyl 2-[[3-[[(E)-7-(2-hydroxyethylamino)-2-(methoxycarbonylamino)-7-oxohept-5-enoyl]amino]-2-oxo-1-pyridinyl]methyl]benzimidazole-1-carboxylate
• PubChem CID: 146349402
• Molecular Formula: C29H36N6O8
• Molecular Weight: 596.64 g/mol
• Exact Mass: 596.26
• IUPAC Name: tert-butyl 2-[[3-[[(E)-7-(2-hydroxyethylamino)-2-(methoxycarbonylamino)-7-oxohept-5-enoyl]amino]-2-oxo-1-pyridinyl]methyl]benzimidazole-1-carboxylate
• SMILES: COC(=O)NC(CC/C=C/C(=O)NCCO)C(=O)Nc1cccn(Cc2nc3ccccc3n2C(=O)OC(C)(C)C)c1=O
• InChI: InChI=1S/C29H36N6O8/c1-29(2,3)43-28(41)35-22-13-7-5-10-19(22)31-23(35)18-34-16-9-12-21(26(34)39)32-25(38)20(33-27(40)42-4)11-6-8-14-24(37)30-15-17-36/h5,7-10,12-14,16,20,36H,6,11,15,17-18H2,1-4H3,(H,30,37)(H,32,38)(H,33,40)/b14-8+
• InChIKey: ZEVIFSVSGQJYCL-RIYZIHGNSA-N
• XLogP: 2.14
• TPSA: 182.88 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 11
• Rotatable Bonds: 11
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	596.64
LogP ≤ 5	2.14
H-Bond Donors ≤ 5	4
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)-7-(2-hydroxyethylamino)-2-(methoxycarbonylamino)-7-oxohept-5-enoyl]amino]-2-oxo-1-pyridinyl]methyl]benzimidazole-1-carboxylate?

The IUPAC name of tert-butyl 2-[[3-[[(E)-7-(2-hydroxyethylamino)-2-(methoxycarbonylamino)-7-oxohept-5-enoyl]amino]-2-oxo-1-pyridinyl]methyl]benzimidazole-1-carboxylate (CID 146349402) is tert-butyl 2-[[3-[[(E)-7-(2-hydroxyethylamino)-2-(methoxycarbonylamino)-7-oxohept-5-enoyl]amino]-2-oxo-1-pyridinyl]methyl]benzimidazole-1-carboxylate.

What is the SMILES notation for tert-butyl 2-[[3-[[(E)-7-(2-hydroxyethylamino)-2-(methoxycarbonylamino)-7-oxohept-5-enoyl]amino]-2-oxo-1-pyridinyl]methyl]benzimidazole-1-carboxylate?

The canonical SMILES for tert-butyl 2-[[3-[[(E)-7-(2-hydroxyethylamino)-2-(methoxycarbonylamino)-7-oxohept-5-enoyl]amino]-2-oxo-1-pyridinyl]methyl]benzimidazole-1-carboxylate is COC(=O)NC(CC/C=C/C(=O)NCCO)C(=O)Nc1cccn(Cc2nc3ccccc3n2C(=O)OC(C)(C)C)c1=O.

What is the InChIKey of tert-butyl 2-[[3-[[(E)-7-(2-hydroxyethylamino)-2-(methoxycarbonylamino)-7-oxohept-5-enoyl]amino]-2-oxo-1-pyridinyl]methyl]benzimidazole-1-carboxylate?

The InChIKey is ZEVIFSVSGQJYCL-RIYZIHGNSA-N. The full InChI is InChI=1S/C29H36N6O8/c1-29(2,3)43-28(41)35-22-13-7-5-10-19(22)31-23(35)18-34-16-9-12-21(26(34)39)32-25(38)20(33-27(40)42-4)11-6-8-14-24(37)30-15-17-36/h5,7-10,12-14,16,20,36H,6,11,15,17-18H2,1-4H3,(H,30,37)(H,32,38)(H,33,40)/b14-8+.

What are the key properties of tert-butyl 2-[[3-[[(E)-7-(2-hydroxyethylamino)-2-(methoxycarbonylamino)-7-oxohept-5-enoyl]amino]-2-oxo-1-pyridinyl]methyl]benzimidazole-1-carboxylate?

tert-butyl 2-[[3-[[(E)-7-(2-hydroxyethylamino)-2-(methoxycarbonylamino)-7-oxohept-5-enoyl]amino]-2-oxo-1-pyridinyl]methyl]benzimidazole-1-carboxylate has a molecular weight of 596.64 g/mol, XLogP of 2.14, 11 rotatable bonds, 4 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 2-[[3-[[(E)-7-(2-hydroxyethylamino)-2-(methoxycarbonylamino)-7-oxohept-5-enoyl]amino]-2-oxo-1-pyridinyl]methyl]benzimidazole-1-carboxylate is sourced from PubChem (CID 146349402), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).