methyl N-[(2S)-1-[(2S)-2-[5-[3-fluoro-2-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-3H-benzo[e]benzimidazol-7-yl]-1-benzofuran-5-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate

C44H49FN8O7 — CID 53339877

About methyl N-[(2S)-1-[(2S)-2-[5-[3-fluoro-2-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-3H-benzo[e]benzimidazol-7-yl]-1-benzofuran-5-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate

methyl N-[(2S)-1-[(2S)-2-[5-[3-fluoro-2-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-3H-benzo[e]benzimidazol-7-yl]-1-benzofuran-5-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate (PubChem CID 53339877) has the molecular formula C44H49FN8O7 and a molecular weight of 820.92 g/mol. Its IUPAC name is methyl N-[(2S)-1-[(2S)-2-[5-[3-fluoro-2-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-3H-benzo[e]benzimidazol-7-yl]-1-benzofuran-5-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate.

Molecular Properties

• Compound Name: methyl N-[(2S)-1-[(2S)-2-[5-[3-fluoro-2-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-3H-benzo[e]benzimidazol-7-yl]-1-benzofuran-5-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate
• PubChem CID: 53339877
• Molecular Formula: C44H49FN8O7
• Molecular Weight: 820.92 g/mol
• Exact Mass: 820.37
• IUPAC Name: methyl N-[(2S)-1-[(2S)-2-[5-[3-fluoro-2-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-3H-benzo[e]benzimidazol-7-yl]-1-benzofuran-5-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate
• SMILES: COC(=O)N[C@H](C(=O)N1CCC[C@H]1c1ncc(-c2ccc3oc(-c4ccc5c(ccc6[nH]c([C@@H]7CCCN7C(=O)[C@@H](NC(=O)OC)C(C)C)nc65)c4)c(F)c3c2)[nH]1)C(C)C
• InChI: InChI=1S/C44H49FN8O7/c1-22(2)35(50-43(56)58-5)41(54)52-17-7-9-31(52)39-46-21-30(48-39)25-13-16-33-28(20-25)34(45)38(60-33)26-11-14-27-24(19-26)12-15-29-37(27)49-40(47-29)32-10-8-18-53(32)42(55)36(23(3)4)51-44(57)59-6/h11-16,19-23,31-32,35-36H,7-10,17-18H2,1-6H3,(H,46,48)(H,47,49)(H,50,56)(H,51,57)/t31-,32-,35-,36-/m0/s1
• InChIKey: KUHRCSFOBMIACT-VOIOCNMVSA-N
• XLogP: 7.75
• TPSA: 187.78 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 9
• Rotatable Bonds: 10
• Heavy Atoms: 60
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	820.92
LogP ≤ 5	7.75
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of methyl N-[(2S)-1-[(2S)-2-[5-[3-fluoro-2-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-3H-benzo[e]benzimidazol-7-yl]-1-benzofuran-5-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate?

The IUPAC name of methyl N-[(2S)-1-[(2S)-2-[5-[3-fluoro-2-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-3H-benzo[e]benzimidazol-7-yl]-1-benzofuran-5-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate (CID 53339877) is methyl N-[(2S)-1-[(2S)-2-[5-[3-fluoro-2-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-3H-benzo[e]benzimidazol-7-yl]-1-benzofuran-5-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate.

What is the SMILES notation for methyl N-[(2S)-1-[(2S)-2-[5-[3-fluoro-2-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-3H-benzo[e]benzimidazol-7-yl]-1-benzofuran-5-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate?

The canonical SMILES for methyl N-[(2S)-1-[(2S)-2-[5-[3-fluoro-2-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-3H-benzo[e]benzimidazol-7-yl]-1-benzofuran-5-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate is COC(=O)N[C@H](C(=O)N1CCC[C@H]1c1ncc(-c2ccc3oc(-c4ccc5c(ccc6[nH]c([C@@H]7CCCN7C(=O)[C@@H](NC(=O)OC)C(C)C)nc65)c4)c(F)c3c2)[nH]1)C(C)C.

What is the InChIKey of methyl N-[(2S)-1-[(2S)-2-[5-[3-fluoro-2-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-3H-benzo[e]benzimidazol-7-yl]-1-benzofuran-5-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate?

The InChIKey is KUHRCSFOBMIACT-VOIOCNMVSA-N. The full InChI is InChI=1S/C44H49FN8O7/c1-22(2)35(50-43(56)58-5)41(54)52-17-7-9-31(52)39-46-21-30(48-39)25-13-16-33-28(20-25)34(45)38(60-33)26-11-14-27-24(19-26)12-15-29-37(27)49-40(47-29)32-10-8-18-53(32)42(55)36(23(3)4)51-44(57)59-6/h11-16,19-23,31-32,35-36H,7-10,17-18H2,1-6H3,(H,46,48)(H,47,49)(H,50,56)(H,51,57)/t31-,32-,35-,36-/m0/s1.

What are the key properties of methyl N-[(2S)-1-[(2S)-2-[5-[3-fluoro-2-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-3H-benzo[e]benzimidazol-7-yl]-1-benzofuran-5-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate?

methyl N-[(2S)-1-[(2S)-2-[5-[3-fluoro-2-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-3H-benzo[e]benzimidazol-7-yl]-1-benzofuran-5-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate has a molecular weight of 820.92 g/mol, XLogP of 7.75, 10 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for methyl N-[(2S)-1-[(2S)-2-[5-[3-fluoro-2-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-3H-benzo[e]benzimidazol-7-yl]-1-benzofuran-5-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate is sourced from PubChem (CID 53339877), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).