methyl N-[1-[2-[5-[9,9-difluoro-7-[2-[1-[2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]fluoren-2-yl]-3-methyl-1H-pyrrol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate

C47H53F2N7O6 — CID 91406448

About methyl N-[1-[2-[5-[9,9-difluoro-7-[2-[1-[2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]fluoren-2-yl]-3-methyl-1H-pyrrol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate

methyl N-[1-[2-[5-[9,9-difluoro-7-[2-[1-[2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]fluoren-2-yl]-3-methyl-1H-pyrrol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate (PubChem CID 91406448) has the molecular formula C47H53F2N7O6 and a molecular weight of 849.98 g/mol. Its IUPAC name is methyl N-[1-[2-[5-[9,9-difluoro-7-[2-[1-[2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]fluoren-2-yl]-3-methyl-1H-pyrrol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate.

Molecular Properties

• Compound Name: methyl N-[1-[2-[5-[9,9-difluoro-7-[2-[1-[2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]fluoren-2-yl]-3-methyl-1H-pyrrol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate
• PubChem CID: 91406448
• Molecular Formula: C47H53F2N7O6
• Molecular Weight: 849.98 g/mol
• Exact Mass: 849.40
• IUPAC Name: methyl N-[1-[2-[5-[9,9-difluoro-7-[2-[1-[2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]fluoren-2-yl]-3-methyl-1H-pyrrol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate
• SMILES: COC(=O)NC(C(=O)N1CCCC1c1nc2ccc(-c3ccc4c(c3)C(F)(F)c3cc(-c5cc(C)c(C6CCCN6C(=O)C(NC(=O)OC)C(C)C)[nH]5)ccc3-4)cc2[nH]1)C(C)C
• InChI: InChI=1S/C47H53F2N7O6/c1-24(2)39(53-45(59)61-6)43(57)55-18-8-10-37(55)41-26(5)20-35(50-41)29-13-16-31-30-15-12-27(21-32(30)47(48,49)33(31)22-29)28-14-17-34-36(23-28)52-42(51-34)38-11-9-19-56(38)44(58)40(25(3)4)54-46(60)62-7/h12-17,20-25,37-40,50H,8-11,18-19H2,1-7H3,(H,51,52)(H,53,59)(H,54,60)
• InChIKey: KASDEGGXZQGOPM-UHFFFAOYSA-N
• XLogP: 8.74
• TPSA: 161.75 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 7
• Rotatable Bonds: 10
• Heavy Atoms: 62
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	849.98
LogP ≤ 5	8.74
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of methyl N-[1-[2-[5-[9,9-difluoro-7-[2-[1-[2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]fluoren-2-yl]-3-methyl-1H-pyrrol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate?

The IUPAC name of methyl N-[1-[2-[5-[9,9-difluoro-7-[2-[1-[2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]fluoren-2-yl]-3-methyl-1H-pyrrol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate (CID 91406448) is methyl N-[1-[2-[5-[9,9-difluoro-7-[2-[1-[2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]fluoren-2-yl]-3-methyl-1H-pyrrol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate.

What is the SMILES notation for methyl N-[1-[2-[5-[9,9-difluoro-7-[2-[1-[2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]fluoren-2-yl]-3-methyl-1H-pyrrol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate?

The canonical SMILES for methyl N-[1-[2-[5-[9,9-difluoro-7-[2-[1-[2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]fluoren-2-yl]-3-methyl-1H-pyrrol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate is COC(=O)NC(C(=O)N1CCCC1c1nc2ccc(-c3ccc4c(c3)C(F)(F)c3cc(-c5cc(C)c(C6CCCN6C(=O)C(NC(=O)OC)C(C)C)[nH]5)ccc3-4)cc2[nH]1)C(C)C.

What is the InChIKey of methyl N-[1-[2-[5-[9,9-difluoro-7-[2-[1-[2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]fluoren-2-yl]-3-methyl-1H-pyrrol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate?

The InChIKey is KASDEGGXZQGOPM-UHFFFAOYSA-N. The full InChI is InChI=1S/C47H53F2N7O6/c1-24(2)39(53-45(59)61-6)43(57)55-18-8-10-37(55)41-26(5)20-35(50-41)29-13-16-31-30-15-12-27(21-32(30)47(48,49)33(31)22-29)28-14-17-34-36(23-28)52-42(51-34)38-11-9-19-56(38)44(58)40(25(3)4)54-46(60)62-7/h12-17,20-25,37-40,50H,8-11,18-19H2,1-7H3,(H,51,52)(H,53,59)(H,54,60).

What are the key properties of methyl N-[1-[2-[5-[9,9-difluoro-7-[2-[1-[2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]fluoren-2-yl]-3-methyl-1H-pyrrol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate?

methyl N-[1-[2-[5-[9,9-difluoro-7-[2-[1-[2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]fluoren-2-yl]-3-methyl-1H-pyrrol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate has a molecular weight of 849.98 g/mol, XLogP of 8.74, 10 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for methyl N-[1-[2-[5-[9,9-difluoro-7-[2-[1-[2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]fluoren-2-yl]-3-methyl-1H-pyrrol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate is sourced from PubChem (CID 91406448), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).