[(2S,3R)-1-[(2S)-2-[6-[(2R,5R)-1-[4-(4-tert-butylpiperidin-1-yl)-3,5-difluorophenyl]-5-[6-fluoro-2-[(2S)-1-[(2S,3R)-2-(methoxycarbonylamino)-3-[(2-methylpropan-2-yl)oxy]butanoyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]pyrrolidin-2-yl]-5-fluoro-1H-benzimidazol-2-yl]pyrrolidin-1-yl]-3-[(2-methylpropan-2-yl)oxy]-1-oxobutan-2-yl]-methylcarbamic acid

C61H82F4N10O8 — CID 87083099

About [(2S,3R)-1-[(2S)-2-[6-[(2R,5R)-1-[4-(4-tert-butylpiperidin-1-yl)-3,5-difluorophenyl]-5-[6-fluoro-2-[(2S)-1-[(2S,3R)-2-(methoxycarbonylamino)-3-[(2-methylpropan-2-yl)oxy]butanoyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]pyrrolidin-2-yl]-5-fluoro-1H-benzimidazol-2-yl]pyrrolidin-1-yl]-3-[(2-methylpropan-2-yl)oxy]-1-oxobutan-2-yl]-methylcarbamic acid

[(2S,3R)-1-[(2S)-2-[6-[(2R,5R)-1-[4-(4-tert-butylpiperidin-1-yl)-3,5-difluorophenyl]-5-[6-fluoro-2-[(2S)-1-[(2S,3R)-2-(methoxycarbonylamino)-3-[(2-methylpropan-2-yl)oxy]butanoyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]pyrrolidin-2-yl]-5-fluoro-1H-benzimidazol-2-yl]pyrrolidin-1-yl]-3-[(2-methylpropan-2-yl)oxy]-1-oxobutan-2-yl]-methylcarbamic acid (PubChem CID 87083099) has the molecular formula C61H82F4N10O8 and a molecular weight of 1159.38 g/mol. Its IUPAC name is [(2S,3R)-1-[(2S)-2-[6-[(2R,5R)-1-[4-(4-tert-butylpiperidin-1-yl)-3,5-difluorophenyl]-5-[6-fluoro-2-[(2S)-1-[(2S,3R)-2-(methoxycarbonylamino)-3-[(2-methylpropan-2-yl)oxy]butanoyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]pyrrolidin-2-yl]-5-fluoro-1H-benzimidazol-2-yl]pyrrolidin-1-yl]-3-[(2-methylpropan-2-yl)oxy]-1-oxobutan-2-yl]-methylcarbamic acid.

Molecular Properties

• Compound Name: [(2S,3R)-1-[(2S)-2-[6-[(2R,5R)-1-[4-(4-tert-butylpiperidin-1-yl)-3,5-difluorophenyl]-5-[6-fluoro-2-[(2S)-1-[(2S,3R)-2-(methoxycarbonylamino)-3-[(2-methylpropan-2-yl)oxy]butanoyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]pyrrolidin-2-yl]-5-fluoro-1H-benzimidazol-2-yl]pyrrolidin-1-yl]-3-[(2-methylpropan-2-yl)oxy]-1-oxobutan-2-yl]-methylcarbamic acid
• PubChem CID: 87083099
• Molecular Formula: C61H82F4N10O8
• Molecular Weight: 1159.38 g/mol
• Exact Mass: 1158.63
• IUPAC Name: [(2S,3R)-1-[(2S)-2-[6-[(2R,5R)-1-[4-(4-tert-butylpiperidin-1-yl)-3,5-difluorophenyl]-5-[6-fluoro-2-[(2S)-1-[(2S,3R)-2-(methoxycarbonylamino)-3-[(2-methylpropan-2-yl)oxy]butanoyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]pyrrolidin-2-yl]-5-fluoro-1H-benzimidazol-2-yl]pyrrolidin-1-yl]-3-[(2-methylpropan-2-yl)oxy]-1-oxobutan-2-yl]-methylcarbamic acid
• SMILES: COC(=O)N[C@H](C(=O)N1CCC[C@H]1c1nc2cc(F)c([C@H]3CC[C@H](c4cc5[nH]c([C@@H]6CCCN6C(=O)[C@H]([C@@H](C)OC(C)(C)C)N(C)C(=O)O)nc5cc4F)N3c3cc(F)c(N4CCC(C(C)(C)C)CC4)c(F)c3)cc2[nH]1)[C@@H](C)OC(C)(C)C
• InChI: InChI=1S/C61H82F4N10O8/c1-32(82-60(6,7)8)50(70-57(78)81-13)55(76)73-22-14-16-48(73)53-66-42-28-36(38(62)30-44(42)68-53)46-18-19-47(75(46)35-26-40(64)52(41(65)27-35)72-24-20-34(21-25-72)59(3,4)5)37-29-43-45(31-39(37)63)69-54(67-43)49-17-15-23-74(49)56(77)51(71(12)58(79)80)33(2)83-61(9,10)11/h26-34,46-51H,14-25H2,1-13H3,(H,66,68)(H,67,69)(H,70,78)(H,79,80)/t32-,33-,46-,47-,48+,49+,50+,51+/m1/s1
• InChIKey: AZBHQXFUFMTHTI-VFTOWQEBSA-N
• XLogP: 11.78
• TPSA: 201.79 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 11
• Rotatable Bonds: 14
• Heavy Atoms: 83
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1159.38
LogP ≤ 5	11.78
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [(2S,3R)-1-[(2S)-2-[6-[(2R,5R)-1-[4-(4-tert-butylpiperidin-1-yl)-3,5-difluorophenyl]-5-[6-fluoro-2-[(2S)-1-[(2S,3R)-2-(methoxycarbonylamino)-3-[(2-methylpropan-2-yl)oxy]butanoyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]pyrrolidin-2-yl]-5-fluoro-1H-benzimidazol-2-yl]pyrrolidin-1-yl]-3-[(2-methylpropan-2-yl)oxy]-1-oxobutan-2-yl]-methylcarbamic acid?

The IUPAC name of [(2S,3R)-1-[(2S)-2-[6-[(2R,5R)-1-[4-(4-tert-butylpiperidin-1-yl)-3,5-difluorophenyl]-5-[6-fluoro-2-[(2S)-1-[(2S,3R)-2-(methoxycarbonylamino)-3-[(2-methylpropan-2-yl)oxy]butanoyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]pyrrolidin-2-yl]-5-fluoro-1H-benzimidazol-2-yl]pyrrolidin-1-yl]-3-[(2-methylpropan-2-yl)oxy]-1-oxobutan-2-yl]-methylcarbamic acid (CID 87083099) is [(2S,3R)-1-[(2S)-2-[6-[(2R,5R)-1-[4-(4-tert-butylpiperidin-1-yl)-3,5-difluorophenyl]-5-[6-fluoro-2-[(2S)-1-[(2S,3R)-2-(methoxycarbonylamino)-3-[(2-methylpropan-2-yl)oxy]butanoyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]pyrrolidin-2-yl]-5-fluoro-1H-benzimidazol-2-yl]pyrrolidin-1-yl]-3-[(2-methylpropan-2-yl)oxy]-1-oxobutan-2-yl]-methylcarbamic acid.

What is the SMILES notation for [(2S,3R)-1-[(2S)-2-[6-[(2R,5R)-1-[4-(4-tert-butylpiperidin-1-yl)-3,5-difluorophenyl]-5-[6-fluoro-2-[(2S)-1-[(2S,3R)-2-(methoxycarbonylamino)-3-[(2-methylpropan-2-yl)oxy]butanoyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]pyrrolidin-2-yl]-5-fluoro-1H-benzimidazol-2-yl]pyrrolidin-1-yl]-3-[(2-methylpropan-2-yl)oxy]-1-oxobutan-2-yl]-methylcarbamic acid?

The canonical SMILES for [(2S,3R)-1-[(2S)-2-[6-[(2R,5R)-1-[4-(4-tert-butylpiperidin-1-yl)-3,5-difluorophenyl]-5-[6-fluoro-2-[(2S)-1-[(2S,3R)-2-(methoxycarbonylamino)-3-[(2-methylpropan-2-yl)oxy]butanoyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]pyrrolidin-2-yl]-5-fluoro-1H-benzimidazol-2-yl]pyrrolidin-1-yl]-3-[(2-methylpropan-2-yl)oxy]-1-oxobutan-2-yl]-methylcarbamic acid is COC(=O)N[C@H](C(=O)N1CCC[C@H]1c1nc2cc(F)c([C@H]3CC[C@H](c4cc5[nH]c([C@@H]6CCCN6C(=O)[C@H]([C@@H](C)OC(C)(C)C)N(C)C(=O)O)nc5cc4F)N3c3cc(F)c(N4CCC(C(C)(C)C)CC4)c(F)c3)cc2[nH]1)[C@@H](C)OC(C)(C)C.

What is the InChIKey of [(2S,3R)-1-[(2S)-2-[6-[(2R,5R)-1-[4-(4-tert-butylpiperidin-1-yl)-3,5-difluorophenyl]-5-[6-fluoro-2-[(2S)-1-[(2S,3R)-2-(methoxycarbonylamino)-3-[(2-methylpropan-2-yl)oxy]butanoyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]pyrrolidin-2-yl]-5-fluoro-1H-benzimidazol-2-yl]pyrrolidin-1-yl]-3-[(2-methylpropan-2-yl)oxy]-1-oxobutan-2-yl]-methylcarbamic acid?

The InChIKey is AZBHQXFUFMTHTI-VFTOWQEBSA-N. The full InChI is InChI=1S/C61H82F4N10O8/c1-32(82-60(6,7)8)50(70-57(78)81-13)55(76)73-22-14-16-48(73)53-66-42-28-36(38(62)30-44(42)68-53)46-18-19-47(75(46)35-26-40(64)52(41(65)27-35)72-24-20-34(21-25-72)59(3,4)5)37-29-43-45(31-39(37)63)69-54(67-43)49-17-15-23-74(49)56(77)51(71(12)58(79)80)33(2)83-61(9,10)11/h26-34,46-51H,14-25H2,1-13H3,(H,66,68)(H,67,69)(H,70,78)(H,79,80)/t32-,33-,46-,47-,48+,49+,50+,51+/m1/s1.

What are the key properties of [(2S,3R)-1-[(2S)-2-[6-[(2R,5R)-1-[4-(4-tert-butylpiperidin-1-yl)-3,5-difluorophenyl]-5-[6-fluoro-2-[(2S)-1-[(2S,3R)-2-(methoxycarbonylamino)-3-[(2-methylpropan-2-yl)oxy]butanoyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]pyrrolidin-2-yl]-5-fluoro-1H-benzimidazol-2-yl]pyrrolidin-1-yl]-3-[(2-methylpropan-2-yl)oxy]-1-oxobutan-2-yl]-methylcarbamic acid?

[(2S,3R)-1-[(2S)-2-[6-[(2R,5R)-1-[4-(4-tert-butylpiperidin-1-yl)-3,5-difluorophenyl]-5-[6-fluoro-2-[(2S)-1-[(2S,3R)-2-(methoxycarbonylamino)-3-[(2-methylpropan-2-yl)oxy]butanoyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]pyrrolidin-2-yl]-5-fluoro-1H-benzimidazol-2-yl]pyrrolidin-1-yl]-3-[(2-methylpropan-2-yl)oxy]-1-oxobutan-2-yl]-methylcarbamic acid has a molecular weight of 1159.38 g/mol, XLogP of 11.78, 14 rotatable bonds, 4 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for [(2S,3R)-1-[(2S)-2-[6-[(2R,5R)-1-[4-(4-tert-butylpiperidin-1-yl)-3,5-difluorophenyl]-5-[6-fluoro-2-[(2S)-1-[(2S,3R)-2-(methoxycarbonylamino)-3-[(2-methylpropan-2-yl)oxy]butanoyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]pyrrolidin-2-yl]-5-fluoro-1H-benzimidazol-2-yl]pyrrolidin-1-yl]-3-[(2-methylpropan-2-yl)oxy]-1-oxobutan-2-yl]-methylcarbamic acid is sourced from PubChem (CID 87083099), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).