ethyl 6-[4-[(3aS)-5-methyl-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrol-1-yl]-5,6-difluoro-8-[methyl-[5-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxopentanoyl]amino]-9H-indeno[2,1-b]pyridin-3-yl]-1-methyl-4-oxo-1,8-naphthyridine-3-carboxylate

C42H47F2N7O7 — CID 161222850

About ethyl 6-[4-[(3aS)-5-methyl-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrol-1-yl]-5,6-difluoro-8-[methyl-[5-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxopentanoyl]amino]-9H-indeno[2,1-b]pyridin-3-yl]-1-methyl-4-oxo-1,8-naphthyridine-3-carboxylate

ethyl 6-[4-[(3aS)-5-methyl-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrol-1-yl]-5,6-difluoro-8-[methyl-[5-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxopentanoyl]amino]-9H-indeno[2,1-b]pyridin-3-yl]-1-methyl-4-oxo-1,8-naphthyridine-3-carboxylate (PubChem CID 161222850) has the molecular formula C42H47F2N7O7 and a molecular weight of 799.88 g/mol. Its IUPAC name is ethyl 6-[4-[(3aS)-5-methyl-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrol-1-yl]-5,6-difluoro-8-[methyl-[5-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxopentanoyl]amino]-9H-indeno[2,1-b]pyridin-3-yl]-1-methyl-4-oxo-1,8-naphthyridine-3-carboxylate.

Molecular Properties

• Compound Name: ethyl 6-[4-[(3aS)-5-methyl-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrol-1-yl]-5,6-difluoro-8-[methyl-[5-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxopentanoyl]amino]-9H-indeno[2,1-b]pyridin-3-yl]-1-methyl-4-oxo-1,8-naphthyridine-3-carboxylate
• PubChem CID: 161222850
• Molecular Formula: C42H47F2N7O7
• Molecular Weight: 799.88 g/mol
• Exact Mass: 799.35
• IUPAC Name: ethyl 6-[4-[(3aS)-5-methyl-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrol-1-yl]-5,6-difluoro-8-[methyl-[5-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxopentanoyl]amino]-9H-indeno[2,1-b]pyridin-3-yl]-1-methyl-4-oxo-1,8-naphthyridine-3-carboxylate
• SMILES: CCOC(=O)c1cn(C)c2ncc(-c3cnc4c(c3N3CC[C@H]5CN(C)CC53)-c3c(F)c(F)cc(N(C)C(=O)CCC(=O)CNC(=O)OC(C)(C)C)c3C4)cc2c1=O
• InChI: InChI=1S/C42H47F2N7O7/c1-8-57-40(55)28-20-49(6)39-26(38(28)54)13-23(16-46-39)27-18-45-30-14-25-31(50(7)33(53)10-9-24(52)17-47-41(56)58-42(2,3)4)15-29(43)36(44)34(25)35(30)37(27)51-12-11-22-19-48(5)21-32(22)51/h13,15-16,18,20,22,32H,8-12,14,17,19,21H2,1-7H3,(H,47,56)/t22-,32?/m0/s1
• InChIKey: PGVIJBAGRRAHJP-LCUARMQBSA-N
• XLogP: 5.00
• TPSA: 156.27 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 12
• Rotatable Bonds: 10
• Heavy Atoms: 58
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	799.88
LogP ≤ 5	5.00
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	12

Frequently Asked Questions

What is the IUPAC name of ethyl 6-[4-[(3aS)-5-methyl-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrol-1-yl]-5,6-difluoro-8-[methyl-[5-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxopentanoyl]amino]-9H-indeno[2,1-b]pyridin-3-yl]-1-methyl-4-oxo-1,8-naphthyridine-3-carboxylate?

The IUPAC name of ethyl 6-[4-[(3aS)-5-methyl-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrol-1-yl]-5,6-difluoro-8-[methyl-[5-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxopentanoyl]amino]-9H-indeno[2,1-b]pyridin-3-yl]-1-methyl-4-oxo-1,8-naphthyridine-3-carboxylate (CID 161222850) is ethyl 6-[4-[(3aS)-5-methyl-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrol-1-yl]-5,6-difluoro-8-[methyl-[5-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxopentanoyl]amino]-9H-indeno[2,1-b]pyridin-3-yl]-1-methyl-4-oxo-1,8-naphthyridine-3-carboxylate.

What is the SMILES notation for ethyl 6-[4-[(3aS)-5-methyl-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrol-1-yl]-5,6-difluoro-8-[methyl-[5-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxopentanoyl]amino]-9H-indeno[2,1-b]pyridin-3-yl]-1-methyl-4-oxo-1,8-naphthyridine-3-carboxylate?

The canonical SMILES for ethyl 6-[4-[(3aS)-5-methyl-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrol-1-yl]-5,6-difluoro-8-[methyl-[5-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxopentanoyl]amino]-9H-indeno[2,1-b]pyridin-3-yl]-1-methyl-4-oxo-1,8-naphthyridine-3-carboxylate is CCOC(=O)c1cn(C)c2ncc(-c3cnc4c(c3N3CC[C@H]5CN(C)CC53)-c3c(F)c(F)cc(N(C)C(=O)CCC(=O)CNC(=O)OC(C)(C)C)c3C4)cc2c1=O.

What is the InChIKey of ethyl 6-[4-[(3aS)-5-methyl-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrol-1-yl]-5,6-difluoro-8-[methyl-[5-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxopentanoyl]amino]-9H-indeno[2,1-b]pyridin-3-yl]-1-methyl-4-oxo-1,8-naphthyridine-3-carboxylate?

The InChIKey is PGVIJBAGRRAHJP-LCUARMQBSA-N. The full InChI is InChI=1S/C42H47F2N7O7/c1-8-57-40(55)28-20-49(6)39-26(38(28)54)13-23(16-46-39)27-18-45-30-14-25-31(50(7)33(53)10-9-24(52)17-47-41(56)58-42(2,3)4)15-29(43)36(44)34(25)35(30)37(27)51-12-11-22-19-48(5)21-32(22)51/h13,15-16,18,20,22,32H,8-12,14,17,19,21H2,1-7H3,(H,47,56)/t22-,32?/m0/s1.

What are the key properties of ethyl 6-[4-[(3aS)-5-methyl-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrol-1-yl]-5,6-difluoro-8-[methyl-[5-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxopentanoyl]amino]-9H-indeno[2,1-b]pyridin-3-yl]-1-methyl-4-oxo-1,8-naphthyridine-3-carboxylate?

ethyl 6-[4-[(3aS)-5-methyl-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrol-1-yl]-5,6-difluoro-8-[methyl-[5-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxopentanoyl]amino]-9H-indeno[2,1-b]pyridin-3-yl]-1-methyl-4-oxo-1,8-naphthyridine-3-carboxylate has a molecular weight of 799.88 g/mol, XLogP of 5.00, 10 rotatable bonds, 1 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 6-[4-[(3aS)-5-methyl-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrol-1-yl]-5,6-difluoro-8-[methyl-[5-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxopentanoyl]amino]-9H-indeno[2,1-b]pyridin-3-yl]-1-methyl-4-oxo-1,8-naphthyridine-3-carboxylate is sourced from PubChem (CID 161222850), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).