methyl N-[(1S)-2-[(2S,3aS,6aS)-2-[6-[(2R,5R)-5-[2-[(2S,3aS,6aS)-1-[(2S)-2-(methoxycarbonylamino)-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-ylcyclohexa-1,3-dien-1-yl)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]carbamate

C61H76F4N10O8 — CID 88588746

About methyl N-[(1S)-2-[(2S,3aS,6aS)-2-[6-[(2R,5R)-5-[2-[(2S,3aS,6aS)-1-[(2S)-2-(methoxycarbonylamino)-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-ylcyclohexa-1,3-dien-1-yl)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]carbamate

methyl N-[(1S)-2-[(2S,3aS,6aS)-2-[6-[(2R,5R)-5-[2-[(2S,3aS,6aS)-1-[(2S)-2-(methoxycarbonylamino)-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-ylcyclohexa-1,3-dien-1-yl)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]carbamate (PubChem CID 88588746) has the molecular formula C61H76F4N10O8 and a molecular weight of 1153.33 g/mol. Its IUPAC name is methyl N-[(1S)-2-[(2S,3aS,6aS)-2-[6-[(2R,5R)-5-[2-[(2S,3aS,6aS)-1-[(2S)-2-(methoxycarbonylamino)-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-ylcyclohexa-1,3-dien-1-yl)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]carbamate.

Molecular Properties

• Compound Name: methyl N-[(1S)-2-[(2S,3aS,6aS)-2-[6-[(2R,5R)-5-[2-[(2S,3aS,6aS)-1-[(2S)-2-(methoxycarbonylamino)-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-ylcyclohexa-1,3-dien-1-yl)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]carbamate
• PubChem CID: 88588746
• Molecular Formula: C61H76F4N10O8
• Molecular Weight: 1153.33 g/mol
• Exact Mass: 1152.58
• IUPAC Name: methyl N-[(1S)-2-[(2S,3aS,6aS)-2-[6-[(2R,5R)-5-[2-[(2S,3aS,6aS)-1-[(2S)-2-(methoxycarbonylamino)-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-ylcyclohexa-1,3-dien-1-yl)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]carbamate
• SMILES: COC(=O)N[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](NC(=O)OC)C7CCOCC7)nc6cc5F)N4C4=CC(F)=C(N5CCCCC5)C(F)C4)cc3[nH]2)C[C@@H]2CCC[C@@H]21)C1CCOCC1
• InChI: InChI=1S/C61H76F4N10O8/c1-80-60(78)70-53(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(71-61(79)81-2)33-16-22-83-23-17-33/h26,28-35,42,47-54H,3-25,27H2,1-2H3,(H,66,68)(H,67,69)(H,70,78)(H,71,79)/t34-,35-,42?,47-,48-,49+,50+,51-,52-,53-,54-/m0/s1
• InChIKey: OYFKRPUCAZUFON-RIRHKGLVSA-N
• XLogP: 10.07
• TPSA: 199.58 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 12
• Rotatable Bonds: 12
• Heavy Atoms: 83
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1153.33
LogP ≤ 5	10.07
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	12

Frequently Asked Questions

What is the IUPAC name of methyl N-[(1S)-2-[(2S,3aS,6aS)-2-[6-[(2R,5R)-5-[2-[(2S,3aS,6aS)-1-[(2S)-2-(methoxycarbonylamino)-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-ylcyclohexa-1,3-dien-1-yl)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]carbamate?

The IUPAC name of methyl N-[(1S)-2-[(2S,3aS,6aS)-2-[6-[(2R,5R)-5-[2-[(2S,3aS,6aS)-1-[(2S)-2-(methoxycarbonylamino)-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-ylcyclohexa-1,3-dien-1-yl)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]carbamate (CID 88588746) is methyl N-[(1S)-2-[(2S,3aS,6aS)-2-[6-[(2R,5R)-5-[2-[(2S,3aS,6aS)-1-[(2S)-2-(methoxycarbonylamino)-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-ylcyclohexa-1,3-dien-1-yl)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]carbamate.

What is the SMILES notation for methyl N-[(1S)-2-[(2S,3aS,6aS)-2-[6-[(2R,5R)-5-[2-[(2S,3aS,6aS)-1-[(2S)-2-(methoxycarbonylamino)-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-ylcyclohexa-1,3-dien-1-yl)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]carbamate?

The canonical SMILES for methyl N-[(1S)-2-[(2S,3aS,6aS)-2-[6-[(2R,5R)-5-[2-[(2S,3aS,6aS)-1-[(2S)-2-(methoxycarbonylamino)-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-ylcyclohexa-1,3-dien-1-yl)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]carbamate is COC(=O)N[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](NC(=O)OC)C7CCOCC7)nc6cc5F)N4C4=CC(F)=C(N5CCCCC5)C(F)C4)cc3[nH]2)C[C@@H]2CCC[C@@H]21)C1CCOCC1.

What is the InChIKey of methyl N-[(1S)-2-[(2S,3aS,6aS)-2-[6-[(2R,5R)-5-[2-[(2S,3aS,6aS)-1-[(2S)-2-(methoxycarbonylamino)-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-ylcyclohexa-1,3-dien-1-yl)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]carbamate?

The InChIKey is OYFKRPUCAZUFON-RIRHKGLVSA-N. The full InChI is InChI=1S/C61H76F4N10O8/c1-80-60(78)70-53(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(71-61(79)81-2)33-16-22-83-23-17-33/h26,28-35,42,47-54H,3-25,27H2,1-2H3,(H,66,68)(H,67,69)(H,70,78)(H,71,79)/t34-,35-,42?,47-,48-,49+,50+,51-,52-,53-,54-/m0/s1.

What are the key properties of methyl N-[(1S)-2-[(2S,3aS,6aS)-2-[6-[(2R,5R)-5-[2-[(2S,3aS,6aS)-1-[(2S)-2-(methoxycarbonylamino)-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-ylcyclohexa-1,3-dien-1-yl)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]carbamate?

methyl N-[(1S)-2-[(2S,3aS,6aS)-2-[6-[(2R,5R)-5-[2-[(2S,3aS,6aS)-1-[(2S)-2-(methoxycarbonylamino)-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-ylcyclohexa-1,3-dien-1-yl)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]carbamate has a molecular weight of 1153.33 g/mol, XLogP of 10.07, 12 rotatable bonds, 4 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for methyl N-[(1S)-2-[(2S,3aS,6aS)-2-[6-[(2R,5R)-5-[2-[(2S,3aS,6aS)-1-[(2S)-2-(methoxycarbonylamino)-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-ylcyclohexa-1,3-dien-1-yl)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]carbamate is sourced from PubChem (CID 88588746), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).