(4-tert-butylphenyl) 2,5-bis[2-[1-[2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]pyridine-4-carboxylate

C52H61N9O8 — CID 76534321

About (4-tert-butylphenyl) 2,5-bis[2-[1-[2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]pyridine-4-carboxylate

(4-tert-butylphenyl) 2,5-bis[2-[1-[2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]pyridine-4-carboxylate (PubChem CID 76534321) has the molecular formula C52H61N9O8 and a molecular weight of 940.11 g/mol. Its IUPAC name is (4-tert-butylphenyl) 2,5-bis[2-[1-[2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]pyridine-4-carboxylate.

Molecular Properties

• Compound Name: (4-tert-butylphenyl) 2,5-bis[2-[1-[2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]pyridine-4-carboxylate
• PubChem CID: 76534321
• Molecular Formula: C52H61N9O8
• Molecular Weight: 940.11 g/mol
• Exact Mass: 939.46
• IUPAC Name: (4-tert-butylphenyl) 2,5-bis[2-[1-[2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]pyridine-4-carboxylate
• SMILES: COC(=O)NC(C(=O)N1CCCC1c1nc2ccc(-c3cc(C(=O)Oc4ccc(C(C)(C)C)cc4)c(-c4ccc5nc(C6CCCN6C(=O)C(NC(=O)OC)C(C)C)[nH]c5c4)cn3)cc2[nH]1)C(C)C
• InChI: InChI=1S/C52H61N9O8/c1-28(2)43(58-50(65)67-8)47(62)60-22-10-12-41(60)45-54-36-20-14-30(24-39(36)56-45)35-27-53-38(26-34(35)49(64)69-33-18-16-32(17-19-33)52(5,6)7)31-15-21-37-40(25-31)57-46(55-37)42-13-11-23-61(42)48(63)44(29(3)4)59-51(66)68-9/h14-21,24-29,41-44H,10-13,22-23H2,1-9H3,(H,54,56)(H,55,57)(H,58,65)(H,59,66)
• InChIKey: XXWYCMUKXIFJMX-UHFFFAOYSA-N
• XLogP: 8.77
• TPSA: 213.83 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 11
• Rotatable Bonds: 12
• Heavy Atoms: 69
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	940.11
LogP ≤ 5	8.77
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (4-tert-butylphenyl) 2,5-bis[2-[1-[2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]pyridine-4-carboxylate?

The IUPAC name of (4-tert-butylphenyl) 2,5-bis[2-[1-[2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]pyridine-4-carboxylate (CID 76534321) is (4-tert-butylphenyl) 2,5-bis[2-[1-[2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]pyridine-4-carboxylate.

What is the SMILES notation for (4-tert-butylphenyl) 2,5-bis[2-[1-[2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]pyridine-4-carboxylate?

The canonical SMILES for (4-tert-butylphenyl) 2,5-bis[2-[1-[2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]pyridine-4-carboxylate is COC(=O)NC(C(=O)N1CCCC1c1nc2ccc(-c3cc(C(=O)Oc4ccc(C(C)(C)C)cc4)c(-c4ccc5nc(C6CCCN6C(=O)C(NC(=O)OC)C(C)C)[nH]c5c4)cn3)cc2[nH]1)C(C)C.

What is the InChIKey of (4-tert-butylphenyl) 2,5-bis[2-[1-[2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]pyridine-4-carboxylate?

The InChIKey is XXWYCMUKXIFJMX-UHFFFAOYSA-N. The full InChI is InChI=1S/C52H61N9O8/c1-28(2)43(58-50(65)67-8)47(62)60-22-10-12-41(60)45-54-36-20-14-30(24-39(36)56-45)35-27-53-38(26-34(35)49(64)69-33-18-16-32(17-19-33)52(5,6)7)31-15-21-37-40(25-31)57-46(55-37)42-13-11-23-61(42)48(63)44(29(3)4)59-51(66)68-9/h14-21,24-29,41-44H,10-13,22-23H2,1-9H3,(H,54,56)(H,55,57)(H,58,65)(H,59,66).

What are the key properties of (4-tert-butylphenyl) 2,5-bis[2-[1-[2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]pyridine-4-carboxylate?

(4-tert-butylphenyl) 2,5-bis[2-[1-[2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]pyridine-4-carboxylate has a molecular weight of 940.11 g/mol, XLogP of 8.77, 12 rotatable bonds, 4 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for (4-tert-butylphenyl) 2,5-bis[2-[1-[2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]pyridine-4-carboxylate is sourced from PubChem (CID 76534321), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).