[(1S)-2-[(2S,3aS,6aS)-2-[6-[(2R,5R)-5-[2-[(2S,3aS,6aS)-1-[(2S)-2-[carboxy(methyl)amino]-2-(oxan-4-yl)acetyl]-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]pyrrol-2-yl]-6-fluoro-3H-benzimidazol-5-yl]-1-(3,5-difluoro-4-piperidin-1-ylphenyl)pyrrolidin-2-yl]-5-fluoro-1H-benzimidazol-2-yl]-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]pyrrol-1-yl]-1-(oxan-4-yl)-2-oxoethyl]-methylcarbamic acid

C61H74F4N10O8 — CID 87083044

About [(1S)-2-[(2S,3aS,6aS)-2-[6-[(2R,5R)-5-[2-[(2S,3aS,6aS)-1-[(2S)-2-[carboxy(methyl)amino]-2-(oxan-4-yl)acetyl]-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]pyrrol-2-yl]-6-fluoro-3H-benzimidazol-5-yl]-1-(3,5-difluoro-4-piperidin-1-ylphenyl)pyrrolidin-2-yl]-5-fluoro-1H-benzimidazol-2-yl]-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]pyrrol-1-yl]-1-(oxan-4-yl)-2-oxoethyl]-methylcarbamic acid

[(1S)-2-[(2S,3aS,6aS)-2-[6-[(2R,5R)-5-[2-[(2S,3aS,6aS)-1-[(2S)-2-[carboxy(methyl)amino]-2-(oxan-4-yl)acetyl]-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]pyrrol-2-yl]-6-fluoro-3H-benzimidazol-5-yl]-1-(3,5-difluoro-4-piperidin-1-ylphenyl)pyrrolidin-2-yl]-5-fluoro-1H-benzimidazol-2-yl]-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]pyrrol-1-yl]-1-(oxan-4-yl)-2-oxoethyl]-methylcarbamic acid (PubChem CID 87083044) has the molecular formula C61H74F4N10O8 and a molecular weight of 1151.32 g/mol. Its IUPAC name is [(1S)-2-[(2S,3aS,6aS)-2-[6-[(2R,5R)-5-[2-[(2S,3aS,6aS)-1-[(2S)-2-[carboxy(methyl)amino]-2-(oxan-4-yl)acetyl]-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]pyrrol-2-yl]-6-fluoro-3H-benzimidazol-5-yl]-1-(3,5-difluoro-4-piperidin-1-ylphenyl)pyrrolidin-2-yl]-5-fluoro-1H-benzimidazol-2-yl]-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]pyrrol-1-yl]-1-(oxan-4-yl)-2-oxoethyl]-methylcarbamic acid.

Molecular Properties

• Compound Name: [(1S)-2-[(2S,3aS,6aS)-2-[6-[(2R,5R)-5-[2-[(2S,3aS,6aS)-1-[(2S)-2-[carboxy(methyl)amino]-2-(oxan-4-yl)acetyl]-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]pyrrol-2-yl]-6-fluoro-3H-benzimidazol-5-yl]-1-(3,5-difluoro-4-piperidin-1-ylphenyl)pyrrolidin-2-yl]-5-fluoro-1H-benzimidazol-2-yl]-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]pyrrol-1-yl]-1-(oxan-4-yl)-2-oxoethyl]-methylcarbamic acid
• PubChem CID: 87083044
• Molecular Formula: C61H74F4N10O8
• Molecular Weight: 1151.32 g/mol
• Exact Mass: 1150.56
• IUPAC Name: [(1S)-2-[(2S,3aS,6aS)-2-[6-[(2R,5R)-5-[2-[(2S,3aS,6aS)-1-[(2S)-2-[carboxy(methyl)amino]-2-(oxan-4-yl)acetyl]-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]pyrrol-2-yl]-6-fluoro-3H-benzimidazol-5-yl]-1-(3,5-difluoro-4-piperidin-1-ylphenyl)pyrrolidin-2-yl]-5-fluoro-1H-benzimidazol-2-yl]-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]pyrrol-1-yl]-1-(oxan-4-yl)-2-oxoethyl]-methylcarbamic acid
• SMILES: CN(C(=O)O)[C@H](C(=O)N1[C@H](c2nc3cc(F)c([C@H]4CC[C@H](c5cc6[nH]c([C@@H]7C[C@@H]8CCC[C@@H]8N7C(=O)[C@H](C7CCOCC7)N(C)C(=O)O)nc6cc5F)N4c4cc(F)c(N5CCCCC5)c(F)c4)cc3[nH]2)C[C@@H]2CCC[C@@H]21)C1CCOCC1
• InChI: InChI=1S/C61H74F4N10O8/c1-70(60(78)79)53(32-14-20-82-21-15-32)58(76)74-47-10-6-8-34(47)24-51(74)56-66-43-28-37(39(62)30-45(43)68-56)49-12-13-50(73(49)36-26-41(64)55(42(65)27-36)72-18-4-3-5-19-72)38-29-44-46(31-40(38)63)69-57(67-44)52-25-35-9-7-11-48(35)75(52)59(77)54(71(2)61(80)81)33-16-22-83-23-17-33/h26-35,47-54H,3-25H2,1-2H3,(H,66,68)(H,67,69)(H,78,79)(H,80,81)/t34-,35-,47-,48-,49+,50+,51-,52-,53-,54-/m0/s1
• InChIKey: NLYRRDNQGNMTDK-ZPZIASKSSA-N
• XLogP: 10.76
• TPSA: 204.00 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 10
• Rotatable Bonds: 12
• Heavy Atoms: 83
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1151.32
LogP ≤ 5	10.76
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [(1S)-2-[(2S,3aS,6aS)-2-[6-[(2R,5R)-5-[2-[(2S,3aS,6aS)-1-[(2S)-2-[carboxy(methyl)amino]-2-(oxan-4-yl)acetyl]-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]pyrrol-2-yl]-6-fluoro-3H-benzimidazol-5-yl]-1-(3,5-difluoro-4-piperidin-1-ylphenyl)pyrrolidin-2-yl]-5-fluoro-1H-benzimidazol-2-yl]-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]pyrrol-1-yl]-1-(oxan-4-yl)-2-oxoethyl]-methylcarbamic acid?

The IUPAC name of [(1S)-2-[(2S,3aS,6aS)-2-[6-[(2R,5R)-5-[2-[(2S,3aS,6aS)-1-[(2S)-2-[carboxy(methyl)amino]-2-(oxan-4-yl)acetyl]-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]pyrrol-2-yl]-6-fluoro-3H-benzimidazol-5-yl]-1-(3,5-difluoro-4-piperidin-1-ylphenyl)pyrrolidin-2-yl]-5-fluoro-1H-benzimidazol-2-yl]-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]pyrrol-1-yl]-1-(oxan-4-yl)-2-oxoethyl]-methylcarbamic acid (CID 87083044) is [(1S)-2-[(2S,3aS,6aS)-2-[6-[(2R,5R)-5-[2-[(2S,3aS,6aS)-1-[(2S)-2-[carboxy(methyl)amino]-2-(oxan-4-yl)acetyl]-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]pyrrol-2-yl]-6-fluoro-3H-benzimidazol-5-yl]-1-(3,5-difluoro-4-piperidin-1-ylphenyl)pyrrolidin-2-yl]-5-fluoro-1H-benzimidazol-2-yl]-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]pyrrol-1-yl]-1-(oxan-4-yl)-2-oxoethyl]-methylcarbamic acid.

What is the SMILES notation for [(1S)-2-[(2S,3aS,6aS)-2-[6-[(2R,5R)-5-[2-[(2S,3aS,6aS)-1-[(2S)-2-[carboxy(methyl)amino]-2-(oxan-4-yl)acetyl]-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]pyrrol-2-yl]-6-fluoro-3H-benzimidazol-5-yl]-1-(3,5-difluoro-4-piperidin-1-ylphenyl)pyrrolidin-2-yl]-5-fluoro-1H-benzimidazol-2-yl]-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]pyrrol-1-yl]-1-(oxan-4-yl)-2-oxoethyl]-methylcarbamic acid?

The canonical SMILES for [(1S)-2-[(2S,3aS,6aS)-2-[6-[(2R,5R)-5-[2-[(2S,3aS,6aS)-1-[(2S)-2-[carboxy(methyl)amino]-2-(oxan-4-yl)acetyl]-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]pyrrol-2-yl]-6-fluoro-3H-benzimidazol-5-yl]-1-(3,5-difluoro-4-piperidin-1-ylphenyl)pyrrolidin-2-yl]-5-fluoro-1H-benzimidazol-2-yl]-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]pyrrol-1-yl]-1-(oxan-4-yl)-2-oxoethyl]-methylcarbamic acid is CN(C(=O)O)[C@H](C(=O)N1[C@H](c2nc3cc(F)c([C@H]4CC[C@H](c5cc6[nH]c([C@@H]7C[C@@H]8CCC[C@@H]8N7C(=O)[C@H](C7CCOCC7)N(C)C(=O)O)nc6cc5F)N4c4cc(F)c(N5CCCCC5)c(F)c4)cc3[nH]2)C[C@@H]2CCC[C@@H]21)C1CCOCC1.

What is the InChIKey of [(1S)-2-[(2S,3aS,6aS)-2-[6-[(2R,5R)-5-[2-[(2S,3aS,6aS)-1-[(2S)-2-[carboxy(methyl)amino]-2-(oxan-4-yl)acetyl]-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]pyrrol-2-yl]-6-fluoro-3H-benzimidazol-5-yl]-1-(3,5-difluoro-4-piperidin-1-ylphenyl)pyrrolidin-2-yl]-5-fluoro-1H-benzimidazol-2-yl]-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]pyrrol-1-yl]-1-(oxan-4-yl)-2-oxoethyl]-methylcarbamic acid?

The InChIKey is NLYRRDNQGNMTDK-ZPZIASKSSA-N. The full InChI is InChI=1S/C61H74F4N10O8/c1-70(60(78)79)53(32-14-20-82-21-15-32)58(76)74-47-10-6-8-34(47)24-51(74)56-66-43-28-37(39(62)30-45(43)68-56)49-12-13-50(73(49)36-26-41(64)55(42(65)27-36)72-18-4-3-5-19-72)38-29-44-46(31-40(38)63)69-57(67-44)52-25-35-9-7-11-48(35)75(52)59(77)54(71(2)61(80)81)33-16-22-83-23-17-33/h26-35,47-54H,3-25H2,1-2H3,(H,66,68)(H,67,69)(H,78,79)(H,80,81)/t34-,35-,47-,48-,49+,50+,51-,52-,53-,54-/m0/s1.

What are the key properties of [(1S)-2-[(2S,3aS,6aS)-2-[6-[(2R,5R)-5-[2-[(2S,3aS,6aS)-1-[(2S)-2-[carboxy(methyl)amino]-2-(oxan-4-yl)acetyl]-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]pyrrol-2-yl]-6-fluoro-3H-benzimidazol-5-yl]-1-(3,5-difluoro-4-piperidin-1-ylphenyl)pyrrolidin-2-yl]-5-fluoro-1H-benzimidazol-2-yl]-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]pyrrol-1-yl]-1-(oxan-4-yl)-2-oxoethyl]-methylcarbamic acid?

[(1S)-2-[(2S,3aS,6aS)-2-[6-[(2R,5R)-5-[2-[(2S,3aS,6aS)-1-[(2S)-2-[carboxy(methyl)amino]-2-(oxan-4-yl)acetyl]-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]pyrrol-2-yl]-6-fluoro-3H-benzimidazol-5-yl]-1-(3,5-difluoro-4-piperidin-1-ylphenyl)pyrrolidin-2-yl]-5-fluoro-1H-benzimidazol-2-yl]-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]pyrrol-1-yl]-1-(oxan-4-yl)-2-oxoethyl]-methylcarbamic acid has a molecular weight of 1151.32 g/mol, XLogP of 10.76, 12 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for [(1S)-2-[(2S,3aS,6aS)-2-[6-[(2R,5R)-5-[2-[(2S,3aS,6aS)-1-[(2S)-2-[carboxy(methyl)amino]-2-(oxan-4-yl)acetyl]-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]pyrrol-2-yl]-6-fluoro-3H-benzimidazol-5-yl]-1-(3,5-difluoro-4-piperidin-1-ylphenyl)pyrrolidin-2-yl]-5-fluoro-1H-benzimidazol-2-yl]-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]pyrrol-1-yl]-1-(oxan-4-yl)-2-oxoethyl]-methylcarbamic acid is sourced from PubChem (CID 87083044), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).