[(2S)-1-[(2S)-2-[6-[(2R,5R)-1-[4-(2-azabicyclo[2.2.2]octan-2-yl)-3,5-difluorophenyl]-5-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]pyrrolidin-2-yl]-1H-benzimidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamic acid

C52H64F2N10O6 — CID 88868378

About [(2S)-1-[(2S)-2-[6-[(2R,5R)-1-[4-(2-azabicyclo[2.2.2]octan-2-yl)-3,5-difluorophenyl]-5-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]pyrrolidin-2-yl]-1H-benzimidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamic acid

[(2S)-1-[(2S)-2-[6-[(2R,5R)-1-[4-(2-azabicyclo[2.2.2]octan-2-yl)-3,5-difluorophenyl]-5-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]pyrrolidin-2-yl]-1H-benzimidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamic acid (PubChem CID 88868378) has the molecular formula C52H64F2N10O6 and a molecular weight of 963.14 g/mol. Its IUPAC name is [(2S)-1-[(2S)-2-[6-[(2R,5R)-1-[4-(2-azabicyclo[2.2.2]octan-2-yl)-3,5-difluorophenyl]-5-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]pyrrolidin-2-yl]-1H-benzimidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamic acid.

Molecular Properties

• Compound Name: [(2S)-1-[(2S)-2-[6-[(2R,5R)-1-[4-(2-azabicyclo[2.2.2]octan-2-yl)-3,5-difluorophenyl]-5-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]pyrrolidin-2-yl]-1H-benzimidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamic acid
• PubChem CID: 88868378
• Molecular Formula: C52H64F2N10O6
• Molecular Weight: 963.14 g/mol
• Exact Mass: 962.50
• IUPAC Name: [(2S)-1-[(2S)-2-[6-[(2R,5R)-1-[4-(2-azabicyclo[2.2.2]octan-2-yl)-3,5-difluorophenyl]-5-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]pyrrolidin-2-yl]-1H-benzimidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamic acid
• SMILES: COC(=O)N[C@H](C(=O)N1CCC[C@H]1c1nc2ccc([C@H]3CC[C@H](c4ccc5nc([C@@H]6CCCN6C(=O)[C@@H](NC(=O)O)C(C)C)[nH]c5c4)N3c3cc(F)c(N4CC5CCC4CC5)c(F)c3)cc2[nH]1)C(C)C
• InChI: InChI=1S/C52H64F2N10O6/c1-27(2)44(59-51(67)68)49(65)61-20-6-8-42(61)47-55-36-16-12-30(22-38(36)57-47)40-18-19-41(64(40)33-24-34(53)46(35(54)25-33)63-26-29-10-14-32(63)15-11-29)31-13-17-37-39(23-31)58-48(56-37)43-9-7-21-62(43)50(66)45(28(3)4)60-52(69)70-5/h12-13,16-17,22-25,27-29,32,40-45,59H,6-11,14-15,18-21,26H2,1-5H3,(H,55,57)(H,56,58)(H,60,69)(H,67,68)/t29?,32?,40-,41-,42+,43+,44+,45+/m1/s1
• InChIKey: KDUTXJSNTDWYEG-VSBCLBDSSA-N
• XLogP: 9.18
• TPSA: 192.12 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 9
• Rotatable Bonds: 12
• Heavy Atoms: 70
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	963.14
LogP ≤ 5	9.18
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of [(2S)-1-[(2S)-2-[6-[(2R,5R)-1-[4-(2-azabicyclo[2.2.2]octan-2-yl)-3,5-difluorophenyl]-5-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]pyrrolidin-2-yl]-1H-benzimidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamic acid?

The IUPAC name of [(2S)-1-[(2S)-2-[6-[(2R,5R)-1-[4-(2-azabicyclo[2.2.2]octan-2-yl)-3,5-difluorophenyl]-5-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]pyrrolidin-2-yl]-1H-benzimidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamic acid (CID 88868378) is [(2S)-1-[(2S)-2-[6-[(2R,5R)-1-[4-(2-azabicyclo[2.2.2]octan-2-yl)-3,5-difluorophenyl]-5-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]pyrrolidin-2-yl]-1H-benzimidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamic acid.

What is the SMILES notation for [(2S)-1-[(2S)-2-[6-[(2R,5R)-1-[4-(2-azabicyclo[2.2.2]octan-2-yl)-3,5-difluorophenyl]-5-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]pyrrolidin-2-yl]-1H-benzimidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamic acid?

The canonical SMILES for [(2S)-1-[(2S)-2-[6-[(2R,5R)-1-[4-(2-azabicyclo[2.2.2]octan-2-yl)-3,5-difluorophenyl]-5-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]pyrrolidin-2-yl]-1H-benzimidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamic acid is COC(=O)N[C@H](C(=O)N1CCC[C@H]1c1nc2ccc([C@H]3CC[C@H](c4ccc5nc([C@@H]6CCCN6C(=O)[C@@H](NC(=O)O)C(C)C)[nH]c5c4)N3c3cc(F)c(N4CC5CCC4CC5)c(F)c3)cc2[nH]1)C(C)C.

What is the InChIKey of [(2S)-1-[(2S)-2-[6-[(2R,5R)-1-[4-(2-azabicyclo[2.2.2]octan-2-yl)-3,5-difluorophenyl]-5-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]pyrrolidin-2-yl]-1H-benzimidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamic acid?

The InChIKey is KDUTXJSNTDWYEG-VSBCLBDSSA-N. The full InChI is InChI=1S/C52H64F2N10O6/c1-27(2)44(59-51(67)68)49(65)61-20-6-8-42(61)47-55-36-16-12-30(22-38(36)57-47)40-18-19-41(64(40)33-24-34(53)46(35(54)25-33)63-26-29-10-14-32(63)15-11-29)31-13-17-37-39(23-31)58-48(56-37)43-9-7-21-62(43)50(66)45(28(3)4)60-52(69)70-5/h12-13,16-17,22-25,27-29,32,40-45,59H,6-11,14-15,18-21,26H2,1-5H3,(H,55,57)(H,56,58)(H,60,69)(H,67,68)/t29?,32?,40-,41-,42+,43+,44+,45+/m1/s1.

What are the key properties of [(2S)-1-[(2S)-2-[6-[(2R,5R)-1-[4-(2-azabicyclo[2.2.2]octan-2-yl)-3,5-difluorophenyl]-5-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]pyrrolidin-2-yl]-1H-benzimidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamic acid?

[(2S)-1-[(2S)-2-[6-[(2R,5R)-1-[4-(2-azabicyclo[2.2.2]octan-2-yl)-3,5-difluorophenyl]-5-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]pyrrolidin-2-yl]-1H-benzimidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamic acid has a molecular weight of 963.14 g/mol, XLogP of 9.18, 12 rotatable bonds, 5 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for [(2S)-1-[(2S)-2-[6-[(2R,5R)-1-[4-(2-azabicyclo[2.2.2]octan-2-yl)-3,5-difluorophenyl]-5-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]pyrrolidin-2-yl]-1H-benzimidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamic acid is sourced from PubChem (CID 88868378), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).