tert-butyl 2-[6-[6-[2-[1-[2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]naphthalen-2-yl]-1H-benzimidazol-2-yl]pyrrolidine-1-carboxylate

C40H47N7O5 — CID 76758761

About tert-butyl 2-[6-[6-[2-[1-[2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]naphthalen-2-yl]-1H-benzimidazol-2-yl]pyrrolidine-1-carboxylate

tert-butyl 2-[6-[6-[2-[1-[2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]naphthalen-2-yl]-1H-benzimidazol-2-yl]pyrrolidine-1-carboxylate (PubChem CID 76758761) has the molecular formula C40H47N7O5 and a molecular weight of 705.86 g/mol. Its IUPAC name is tert-butyl 2-[6-[6-[2-[1-[2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]naphthalen-2-yl]-1H-benzimidazol-2-yl]pyrrolidine-1-carboxylate.

Molecular Properties

• Compound Name: tert-butyl 2-[6-[6-[2-[1-[2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]naphthalen-2-yl]-1H-benzimidazol-2-yl]pyrrolidine-1-carboxylate
• PubChem CID: 76758761
• Molecular Formula: C40H47N7O5
• Molecular Weight: 705.86 g/mol
• Exact Mass: 705.36
• IUPAC Name: tert-butyl 2-[6-[6-[2-[1-[2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]naphthalen-2-yl]-1H-benzimidazol-2-yl]pyrrolidine-1-carboxylate
• SMILES: COC(=O)NC(C(=O)N1CCCC1c1ncc(-c2ccc3cc(-c4ccc5nc(C6CCCN6C(=O)OC(C)(C)C)[nH]c5c4)ccc3c2)[nH]1)C(C)C
• InChI: InChI=1S/C40H47N7O5/c1-23(2)34(45-38(49)51-6)37(48)46-17-7-9-32(46)35-41-22-31(44-35)28-14-13-24-19-25(11-12-26(24)20-28)27-15-16-29-30(21-27)43-36(42-29)33-10-8-18-47(33)39(50)52-40(3,4)5/h11-16,19-23,32-34H,7-10,17-18H2,1-6H3,(H,41,44)(H,42,43)(H,45,49)
• InChIKey: ZUXWXLOSWQEABF-UHFFFAOYSA-N
• XLogP: 7.89
• TPSA: 145.54 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 52
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	705.86
LogP ≤ 5	7.89
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[6-[6-[2-[1-[2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]naphthalen-2-yl]-1H-benzimidazol-2-yl]pyrrolidine-1-carboxylate?

The IUPAC name of tert-butyl 2-[6-[6-[2-[1-[2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]naphthalen-2-yl]-1H-benzimidazol-2-yl]pyrrolidine-1-carboxylate (CID 76758761) is tert-butyl 2-[6-[6-[2-[1-[2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]naphthalen-2-yl]-1H-benzimidazol-2-yl]pyrrolidine-1-carboxylate.

What is the SMILES notation for tert-butyl 2-[6-[6-[2-[1-[2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]naphthalen-2-yl]-1H-benzimidazol-2-yl]pyrrolidine-1-carboxylate?

The canonical SMILES for tert-butyl 2-[6-[6-[2-[1-[2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]naphthalen-2-yl]-1H-benzimidazol-2-yl]pyrrolidine-1-carboxylate is COC(=O)NC(C(=O)N1CCCC1c1ncc(-c2ccc3cc(-c4ccc5nc(C6CCCN6C(=O)OC(C)(C)C)[nH]c5c4)ccc3c2)[nH]1)C(C)C.

What is the InChIKey of tert-butyl 2-[6-[6-[2-[1-[2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]naphthalen-2-yl]-1H-benzimidazol-2-yl]pyrrolidine-1-carboxylate?

The InChIKey is ZUXWXLOSWQEABF-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H47N7O5/c1-23(2)34(45-38(49)51-6)37(48)46-17-7-9-32(46)35-41-22-31(44-35)28-14-13-24-19-25(11-12-26(24)20-28)27-15-16-29-30(21-27)43-36(42-29)33-10-8-18-47(33)39(50)52-40(3,4)5/h11-16,19-23,32-34H,7-10,17-18H2,1-6H3,(H,41,44)(H,42,43)(H,45,49).

What are the key properties of tert-butyl 2-[6-[6-[2-[1-[2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]naphthalen-2-yl]-1H-benzimidazol-2-yl]pyrrolidine-1-carboxylate?

tert-butyl 2-[6-[6-[2-[1-[2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]naphthalen-2-yl]-1H-benzimidazol-2-yl]pyrrolidine-1-carboxylate has a molecular weight of 705.86 g/mol, XLogP of 7.89, 7 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 2-[6-[6-[2-[1-[2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]naphthalen-2-yl]-1H-benzimidazol-2-yl]pyrrolidine-1-carboxylate is sourced from PubChem (CID 76758761), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).