tert-butyl 2-[7-[2-[1-[2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-3H-benzo[e]benzimidazol-7-yl]-3H-benzo[e]benzimidazol-2-yl]-4-methylsulfanylpyrrolidine-1-carboxylate

C43H49N7O5S — CID 77335396

About tert-butyl 2-[7-[2-[1-[2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-3H-benzo[e]benzimidazol-7-yl]-3H-benzo[e]benzimidazol-2-yl]-4-methylsulfanylpyrrolidine-1-carboxylate

tert-butyl 2-[7-[2-[1-[2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-3H-benzo[e]benzimidazol-7-yl]-3H-benzo[e]benzimidazol-2-yl]-4-methylsulfanylpyrrolidine-1-carboxylate (PubChem CID 77335396) has the molecular formula C43H49N7O5S and a molecular weight of 775.98 g/mol. Its IUPAC name is tert-butyl 2-[7-[2-[1-[2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-3H-benzo[e]benzimidazol-7-yl]-3H-benzo[e]benzimidazol-2-yl]-4-methylsulfanylpyrrolidine-1-carboxylate.

Molecular Properties

• Compound Name: tert-butyl 2-[7-[2-[1-[2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-3H-benzo[e]benzimidazol-7-yl]-3H-benzo[e]benzimidazol-2-yl]-4-methylsulfanylpyrrolidine-1-carboxylate
• PubChem CID: 77335396
• Molecular Formula: C43H49N7O5S
• Molecular Weight: 775.98 g/mol
• Exact Mass: 775.35
• IUPAC Name: tert-butyl 2-[7-[2-[1-[2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-3H-benzo[e]benzimidazol-7-yl]-3H-benzo[e]benzimidazol-2-yl]-4-methylsulfanylpyrrolidine-1-carboxylate
• SMILES: COC(=O)NC(C(=O)N1CCCC1c1nc2c(ccc3cc(-c4ccc5c(ccc6[nH]c(C7CC(SC)CN7C(=O)OC(C)(C)C)nc65)c4)ccc32)[nH]1)C(C)C
• InChI: InChI=1S/C43H49N7O5S/c1-23(2)35(48-41(52)54-6)40(51)49-18-8-9-33(49)38-44-31-16-12-26-19-24(10-14-29(26)36(31)46-38)25-11-15-30-27(20-25)13-17-32-37(30)47-39(45-32)34-21-28(56-7)22-50(34)42(53)55-43(3,4)5/h10-17,19-20,23,28,33-35H,8-9,18,21-22H2,1-7H3,(H,44,46)(H,45,47)(H,48,52)
• InChIKey: XLKDWBCWXQCEFO-UHFFFAOYSA-N
• XLogP: 8.87
• TPSA: 145.54 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 56
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	775.98
LogP ≤ 5	8.87
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[7-[2-[1-[2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-3H-benzo[e]benzimidazol-7-yl]-3H-benzo[e]benzimidazol-2-yl]-4-methylsulfanylpyrrolidine-1-carboxylate?

The IUPAC name of tert-butyl 2-[7-[2-[1-[2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-3H-benzo[e]benzimidazol-7-yl]-3H-benzo[e]benzimidazol-2-yl]-4-methylsulfanylpyrrolidine-1-carboxylate (CID 77335396) is tert-butyl 2-[7-[2-[1-[2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-3H-benzo[e]benzimidazol-7-yl]-3H-benzo[e]benzimidazol-2-yl]-4-methylsulfanylpyrrolidine-1-carboxylate.

What is the SMILES notation for tert-butyl 2-[7-[2-[1-[2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-3H-benzo[e]benzimidazol-7-yl]-3H-benzo[e]benzimidazol-2-yl]-4-methylsulfanylpyrrolidine-1-carboxylate?

The canonical SMILES for tert-butyl 2-[7-[2-[1-[2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-3H-benzo[e]benzimidazol-7-yl]-3H-benzo[e]benzimidazol-2-yl]-4-methylsulfanylpyrrolidine-1-carboxylate is COC(=O)NC(C(=O)N1CCCC1c1nc2c(ccc3cc(-c4ccc5c(ccc6[nH]c(C7CC(SC)CN7C(=O)OC(C)(C)C)nc65)c4)ccc32)[nH]1)C(C)C.

What is the InChIKey of tert-butyl 2-[7-[2-[1-[2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-3H-benzo[e]benzimidazol-7-yl]-3H-benzo[e]benzimidazol-2-yl]-4-methylsulfanylpyrrolidine-1-carboxylate?

The InChIKey is XLKDWBCWXQCEFO-UHFFFAOYSA-N. The full InChI is InChI=1S/C43H49N7O5S/c1-23(2)35(48-41(52)54-6)40(51)49-18-8-9-33(49)38-44-31-16-12-26-19-24(10-14-29(26)36(31)46-38)25-11-15-30-27(20-25)13-17-32-37(30)47-39(45-32)34-21-28(56-7)22-50(34)42(53)55-43(3,4)5/h10-17,19-20,23,28,33-35H,8-9,18,21-22H2,1-7H3,(H,44,46)(H,45,47)(H,48,52).

What are the key properties of tert-butyl 2-[7-[2-[1-[2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-3H-benzo[e]benzimidazol-7-yl]-3H-benzo[e]benzimidazol-2-yl]-4-methylsulfanylpyrrolidine-1-carboxylate?

tert-butyl 2-[7-[2-[1-[2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-3H-benzo[e]benzimidazol-7-yl]-3H-benzo[e]benzimidazol-2-yl]-4-methylsulfanylpyrrolidine-1-carboxylate has a molecular weight of 775.98 g/mol, XLogP of 8.87, 7 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 2-[7-[2-[1-[2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-3H-benzo[e]benzimidazol-7-yl]-3H-benzo[e]benzimidazol-2-yl]-4-methylsulfanylpyrrolidine-1-carboxylate is sourced from PubChem (CID 77335396), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).