ethyl 6-[2-[[3-methoxy-4-[[2-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-1H-benzimidazole-4-carbonyl]amino]benzoyl]-methylamino]-5-methylphenoxy]hexanoate

C38H47N5O8 — CID 18355285

About ethyl 6-[2-[[3-methoxy-4-[[2-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-1H-benzimidazole-4-carbonyl]amino]benzoyl]-methylamino]-5-methylphenoxy]hexanoate

ethyl 6-[2-[[3-methoxy-4-[[2-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-1H-benzimidazole-4-carbonyl]amino]benzoyl]-methylamino]-5-methylphenoxy]hexanoate (PubChem CID 18355285) has the molecular formula C38H47N5O8 and a molecular weight of 701.82 g/mol. Its IUPAC name is ethyl 6-[2-[[3-methoxy-4-[[2-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-1H-benzimidazole-4-carbonyl]amino]benzoyl]-methylamino]-5-methylphenoxy]hexanoate.

Molecular Properties

• Compound Name: ethyl 6-[2-[[3-methoxy-4-[[2-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-1H-benzimidazole-4-carbonyl]amino]benzoyl]-methylamino]-5-methylphenoxy]hexanoate
• PubChem CID: 18355285
• Molecular Formula: C38H47N5O8
• Molecular Weight: 701.82 g/mol
• Exact Mass: 701.34
• IUPAC Name: ethyl 6-[2-[[3-methoxy-4-[[2-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-1H-benzimidazole-4-carbonyl]amino]benzoyl]-methylamino]-5-methylphenoxy]hexanoate
• SMILES: CCOC(=O)CCCCCOc1cc(C)ccc1N(C)C(=O)c1ccc(NC(=O)c2cccc3[nH]c(CNC(=O)OC(C)(C)C)nc23)c(OC)c1
• InChI: InChI=1S/C38H47N5O8/c1-8-49-33(44)15-10-9-11-20-50-31-21-24(2)16-19-29(31)43(6)36(46)25-17-18-27(30(22-25)48-7)41-35(45)26-13-12-14-28-34(26)42-32(40-28)23-39-37(47)51-38(3,4)5/h12-14,16-19,21-22H,8-11,15,20,23H2,1-7H3,(H,39,47)(H,40,42)(H,41,45)
• InChIKey: YOLDMIFNNXFDSK-UHFFFAOYSA-N
• XLogP: 6.94
• TPSA: 161.18 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 15
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	701.82
LogP ≤ 5	6.94
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of ethyl 6-[2-[[3-methoxy-4-[[2-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-1H-benzimidazole-4-carbonyl]amino]benzoyl]-methylamino]-5-methylphenoxy]hexanoate?

The IUPAC name of ethyl 6-[2-[[3-methoxy-4-[[2-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-1H-benzimidazole-4-carbonyl]amino]benzoyl]-methylamino]-5-methylphenoxy]hexanoate (CID 18355285) is ethyl 6-[2-[[3-methoxy-4-[[2-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-1H-benzimidazole-4-carbonyl]amino]benzoyl]-methylamino]-5-methylphenoxy]hexanoate.

What is the SMILES notation for ethyl 6-[2-[[3-methoxy-4-[[2-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-1H-benzimidazole-4-carbonyl]amino]benzoyl]-methylamino]-5-methylphenoxy]hexanoate?

The canonical SMILES for ethyl 6-[2-[[3-methoxy-4-[[2-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-1H-benzimidazole-4-carbonyl]amino]benzoyl]-methylamino]-5-methylphenoxy]hexanoate is CCOC(=O)CCCCCOc1cc(C)ccc1N(C)C(=O)c1ccc(NC(=O)c2cccc3[nH]c(CNC(=O)OC(C)(C)C)nc23)c(OC)c1.

What is the InChIKey of ethyl 6-[2-[[3-methoxy-4-[[2-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-1H-benzimidazole-4-carbonyl]amino]benzoyl]-methylamino]-5-methylphenoxy]hexanoate?

The InChIKey is YOLDMIFNNXFDSK-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H47N5O8/c1-8-49-33(44)15-10-9-11-20-50-31-21-24(2)16-19-29(31)43(6)36(46)25-17-18-27(30(22-25)48-7)41-35(45)26-13-12-14-28-34(26)42-32(40-28)23-39-37(47)51-38(3,4)5/h12-14,16-19,21-22H,8-11,15,20,23H2,1-7H3,(H,39,47)(H,40,42)(H,41,45).

What are the key properties of ethyl 6-[2-[[3-methoxy-4-[[2-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-1H-benzimidazole-4-carbonyl]amino]benzoyl]-methylamino]-5-methylphenoxy]hexanoate?

ethyl 6-[2-[[3-methoxy-4-[[2-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-1H-benzimidazole-4-carbonyl]amino]benzoyl]-methylamino]-5-methylphenoxy]hexanoate has a molecular weight of 701.82 g/mol, XLogP of 6.94, 15 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 6-[2-[[3-methoxy-4-[[2-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-1H-benzimidazole-4-carbonyl]amino]benzoyl]-methylamino]-5-methylphenoxy]hexanoate is sourced from PubChem (CID 18355285), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).