tert-butyl (2S,4S)-2-[7-[4-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]-2-methylphenyl]-3H-benzo[e]benzimidazol-2-yl]-4-(methoxymethyl)pyrrolidine-1-carboxylate

C43H53N7O6 — CID 67682999

About tert-butyl (2S,4S)-2-[7-[4-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]-2-methylphenyl]-3H-benzo[e]benzimidazol-2-yl]-4-(methoxymethyl)pyrrolidine-1-carboxylate

tert-butyl (2S,4S)-2-[7-[4-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]-2-methylphenyl]-3H-benzo[e]benzimidazol-2-yl]-4-(methoxymethyl)pyrrolidine-1-carboxylate (PubChem CID 67682999) has the molecular formula C43H53N7O6 and a molecular weight of 763.94 g/mol. Its IUPAC name is tert-butyl (2S,4S)-2-[7-[4-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]-2-methylphenyl]-3H-benzo[e]benzimidazol-2-yl]-4-(methoxymethyl)pyrrolidine-1-carboxylate.

Molecular Properties

• Compound Name: tert-butyl (2S,4S)-2-[7-[4-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]-2-methylphenyl]-3H-benzo[e]benzimidazol-2-yl]-4-(methoxymethyl)pyrrolidine-1-carboxylate
• PubChem CID: 67682999
• Molecular Formula: C43H53N7O6
• Molecular Weight: 763.94 g/mol
• Exact Mass: 763.41
• IUPAC Name: tert-butyl (2S,4S)-2-[7-[4-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]-2-methylphenyl]-3H-benzo[e]benzimidazol-2-yl]-4-(methoxymethyl)pyrrolidine-1-carboxylate
• SMILES: COC[C@H]1C[C@@H](c2nc3c(ccc4cc(-c5ccc(-c6cnc([C@@H]7CCCN7C(=O)[C@@H](NC(=O)OC)C(C)C)[nH]6)cc5C)ccc43)[nH]2)N(C(=O)OC(C)(C)C)C1
• InChI: InChI=1S/C43H53N7O6/c1-24(2)36(48-41(52)55-8)40(51)49-17-9-10-34(49)38-44-21-33(46-38)29-12-14-30(25(3)18-29)27-11-15-31-28(20-27)13-16-32-37(31)47-39(45-32)35-19-26(23-54-7)22-50(35)42(53)56-43(4,5)6/h11-16,18,20-21,24,26,34-36H,9-10,17,19,22-23H2,1-8H3,(H,44,46)(H,45,47)(H,48,52)/t26-,34-,35-,36-/m0/s1
• InChIKey: YOYFRGADRIJDCV-IYPAWSPHSA-N
• XLogP: 8.07
• TPSA: 154.77 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 56
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	763.94
LogP ≤ 5	8.07
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of tert-butyl (2S,4S)-2-[7-[4-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]-2-methylphenyl]-3H-benzo[e]benzimidazol-2-yl]-4-(methoxymethyl)pyrrolidine-1-carboxylate?

The IUPAC name of tert-butyl (2S,4S)-2-[7-[4-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]-2-methylphenyl]-3H-benzo[e]benzimidazol-2-yl]-4-(methoxymethyl)pyrrolidine-1-carboxylate (CID 67682999) is tert-butyl (2S,4S)-2-[7-[4-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]-2-methylphenyl]-3H-benzo[e]benzimidazol-2-yl]-4-(methoxymethyl)pyrrolidine-1-carboxylate.

What is the SMILES notation for tert-butyl (2S,4S)-2-[7-[4-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]-2-methylphenyl]-3H-benzo[e]benzimidazol-2-yl]-4-(methoxymethyl)pyrrolidine-1-carboxylate?

The canonical SMILES for tert-butyl (2S,4S)-2-[7-[4-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]-2-methylphenyl]-3H-benzo[e]benzimidazol-2-yl]-4-(methoxymethyl)pyrrolidine-1-carboxylate is COC[C@H]1C[C@@H](c2nc3c(ccc4cc(-c5ccc(-c6cnc([C@@H]7CCCN7C(=O)[C@@H](NC(=O)OC)C(C)C)[nH]6)cc5C)ccc43)[nH]2)N(C(=O)OC(C)(C)C)C1.

What is the InChIKey of tert-butyl (2S,4S)-2-[7-[4-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]-2-methylphenyl]-3H-benzo[e]benzimidazol-2-yl]-4-(methoxymethyl)pyrrolidine-1-carboxylate?

The InChIKey is YOYFRGADRIJDCV-IYPAWSPHSA-N. The full InChI is InChI=1S/C43H53N7O6/c1-24(2)36(48-41(52)55-8)40(51)49-17-9-10-34(49)38-44-21-33(46-38)29-12-14-30(25(3)18-29)27-11-15-31-28(20-27)13-16-32-37(31)47-39(45-32)35-19-26(23-54-7)22-50(35)42(53)56-43(4,5)6/h11-16,18,20-21,24,26,34-36H,9-10,17,19,22-23H2,1-8H3,(H,44,46)(H,45,47)(H,48,52)/t26-,34-,35-,36-/m0/s1.

What are the key properties of tert-butyl (2S,4S)-2-[7-[4-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]-2-methylphenyl]-3H-benzo[e]benzimidazol-2-yl]-4-(methoxymethyl)pyrrolidine-1-carboxylate?

tert-butyl (2S,4S)-2-[7-[4-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]-2-methylphenyl]-3H-benzo[e]benzimidazol-2-yl]-4-(methoxymethyl)pyrrolidine-1-carboxylate has a molecular weight of 763.94 g/mol, XLogP of 8.07, 9 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl (2S,4S)-2-[7-[4-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]-2-methylphenyl]-3H-benzo[e]benzimidazol-2-yl]-4-(methoxymethyl)pyrrolidine-1-carboxylate is sourced from PubChem (CID 67682999), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).