7-[4-[(3aS,6aS)-5-methyl-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrol-1-yl]-5,6-difluoro-8-[methyl-[2-[[2-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]amino]acetyl]amino]acetyl]amino]-9H-pyrido[2,3-b]indol-3-yl]-4-oxoquinolizine-3-carboxylic acid

C40H43F2N9O8 — CID 156702856

About 7-[4-[(3aS,6aS)-5-methyl-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrol-1-yl]-5,6-difluoro-8-[methyl-[2-[[2-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]amino]acetyl]amino]acetyl]amino]-9H-pyrido[2,3-b]indol-3-yl]-4-oxoquinolizine-3-carboxylic acid

7-[4-[(3aS,6aS)-5-methyl-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrol-1-yl]-5,6-difluoro-8-[methyl-[2-[[2-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]amino]acetyl]amino]acetyl]amino]-9H-pyrido[2,3-b]indol-3-yl]-4-oxoquinolizine-3-carboxylic acid (PubChem CID 156702856) has the molecular formula C40H43F2N9O8 and a molecular weight of 815.83 g/mol. Its IUPAC name is 7-[4-[(3aS,6aS)-5-methyl-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrol-1-yl]-5,6-difluoro-8-[methyl-[2-[[2-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]amino]acetyl]amino]acetyl]amino]-9H-pyrido[2,3-b]indol-3-yl]-4-oxoquinolizine-3-carboxylic acid.

Molecular Properties

• Compound Name: 7-[4-[(3aS,6aS)-5-methyl-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrol-1-yl]-5,6-difluoro-8-[methyl-[2-[[2-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]amino]acetyl]amino]acetyl]amino]-9H-pyrido[2,3-b]indol-3-yl]-4-oxoquinolizine-3-carboxylic acid
• PubChem CID: 156702856
• Molecular Formula: C40H43F2N9O8
• Molecular Weight: 815.83 g/mol
• Exact Mass: 815.32
• IUPAC Name: 7-[4-[(3aS,6aS)-5-methyl-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrol-1-yl]-5,6-difluoro-8-[methyl-[2-[[2-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]amino]acetyl]amino]acetyl]amino]-9H-pyrido[2,3-b]indol-3-yl]-4-oxoquinolizine-3-carboxylic acid
• SMILES: CN1C[C@@H]2CCN(c3c(-c4ccc5ccc(C(=O)O)c(=O)n5c4)cnc4[nH]c5c(N(C)C(=O)CNC(=O)CNC(=O)CNC(=O)OC(C)(C)C)cc(F)c(F)c5c34)[C@@H]2C1
• InChI: InChI=1S/C40H43F2N9O8/c1-40(2,3)59-39(58)46-15-29(53)43-14-28(52)44-16-30(54)49(5)26-12-25(41)33(42)31-32-35(50-11-10-21-17-48(4)19-27(21)50)24(13-45-36(32)47-34(26)31)20-6-7-22-8-9-23(38(56)57)37(55)51(22)18-20/h6-9,12-13,18,21,27H,10-11,14-17,19H2,1-5H3,(H,43,53)(H,44,52)(H,45,47)(H,46,58)(H,56,57)/t21-,27+/m0/s1
• InChIKey: PJMVRGWJRAHWLK-KDYSTLNUSA-N
• XLogP: 2.83
• TPSA: 210.78 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 11
• Rotatable Bonds: 10
• Heavy Atoms: 59
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	815.83
LogP ≤ 5	2.83
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	11

Frequently Asked Questions

What is the IUPAC name of 7-[4-[(3aS,6aS)-5-methyl-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrol-1-yl]-5,6-difluoro-8-[methyl-[2-[[2-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]amino]acetyl]amino]acetyl]amino]-9H-pyrido[2,3-b]indol-3-yl]-4-oxoquinolizine-3-carboxylic acid?

The IUPAC name of 7-[4-[(3aS,6aS)-5-methyl-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrol-1-yl]-5,6-difluoro-8-[methyl-[2-[[2-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]amino]acetyl]amino]acetyl]amino]-9H-pyrido[2,3-b]indol-3-yl]-4-oxoquinolizine-3-carboxylic acid (CID 156702856) is 7-[4-[(3aS,6aS)-5-methyl-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrol-1-yl]-5,6-difluoro-8-[methyl-[2-[[2-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]amino]acetyl]amino]acetyl]amino]-9H-pyrido[2,3-b]indol-3-yl]-4-oxoquinolizine-3-carboxylic acid.

What is the SMILES notation for 7-[4-[(3aS,6aS)-5-methyl-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrol-1-yl]-5,6-difluoro-8-[methyl-[2-[[2-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]amino]acetyl]amino]acetyl]amino]-9H-pyrido[2,3-b]indol-3-yl]-4-oxoquinolizine-3-carboxylic acid?

The canonical SMILES for 7-[4-[(3aS,6aS)-5-methyl-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrol-1-yl]-5,6-difluoro-8-[methyl-[2-[[2-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]amino]acetyl]amino]acetyl]amino]-9H-pyrido[2,3-b]indol-3-yl]-4-oxoquinolizine-3-carboxylic acid is CN1C[C@@H]2CCN(c3c(-c4ccc5ccc(C(=O)O)c(=O)n5c4)cnc4[nH]c5c(N(C)C(=O)CNC(=O)CNC(=O)CNC(=O)OC(C)(C)C)cc(F)c(F)c5c34)[C@@H]2C1.

What is the InChIKey of 7-[4-[(3aS,6aS)-5-methyl-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrol-1-yl]-5,6-difluoro-8-[methyl-[2-[[2-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]amino]acetyl]amino]acetyl]amino]-9H-pyrido[2,3-b]indol-3-yl]-4-oxoquinolizine-3-carboxylic acid?

The InChIKey is PJMVRGWJRAHWLK-KDYSTLNUSA-N. The full InChI is InChI=1S/C40H43F2N9O8/c1-40(2,3)59-39(58)46-15-29(53)43-14-28(52)44-16-30(54)49(5)26-12-25(41)33(42)31-32-35(50-11-10-21-17-48(4)19-27(21)50)24(13-45-36(32)47-34(26)31)20-6-7-22-8-9-23(38(56)57)37(55)51(22)18-20/h6-9,12-13,18,21,27H,10-11,14-17,19H2,1-5H3,(H,43,53)(H,44,52)(H,45,47)(H,46,58)(H,56,57)/t21-,27+/m0/s1.

What are the key properties of 7-[4-[(3aS,6aS)-5-methyl-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrol-1-yl]-5,6-difluoro-8-[methyl-[2-[[2-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]amino]acetyl]amino]acetyl]amino]-9H-pyrido[2,3-b]indol-3-yl]-4-oxoquinolizine-3-carboxylic acid?

7-[4-[(3aS,6aS)-5-methyl-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrol-1-yl]-5,6-difluoro-8-[methyl-[2-[[2-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]amino]acetyl]amino]acetyl]amino]-9H-pyrido[2,3-b]indol-3-yl]-4-oxoquinolizine-3-carboxylic acid has a molecular weight of 815.83 g/mol, XLogP of 2.83, 10 rotatable bonds, 5 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 7-[4-[(3aS,6aS)-5-methyl-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrol-1-yl]-5,6-difluoro-8-[methyl-[2-[[2-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]amino]acetyl]amino]acetyl]amino]-9H-pyrido[2,3-b]indol-3-yl]-4-oxoquinolizine-3-carboxylic acid is sourced from PubChem (CID 156702856), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).