[[2-[[(5S,8S,10aR)-3-acetyl-8-(4-carbamoyl-6-phenyl-3,4-dihydro-2H-quinoline-1-carbonyl)-6-oxo-1,2,4,5,8,9,10,10a-octahydropyrrolo[1,2-a][1,5]diazocin-5-yl]carbamoyl]-1-benzothiophen-5-yl]-difluoromethyl]phosphonic acid

C38H38F2N5O8PS — CID 176768533

About [[2-[[(5S,8S,10aR)-3-acetyl-8-(4-carbamoyl-6-phenyl-3,4-dihydro-2H-quinoline-1-carbonyl)-6-oxo-1,2,4,5,8,9,10,10a-octahydropyrrolo[1,2-a][1,5]diazocin-5-yl]carbamoyl]-1-benzothiophen-5-yl]-difluoromethyl]phosphonic acid

[[2-[[(5S,8S,10aR)-3-acetyl-8-(4-carbamoyl-6-phenyl-3,4-dihydro-2H-quinoline-1-carbonyl)-6-oxo-1,2,4,5,8,9,10,10a-octahydropyrrolo[1,2-a][1,5]diazocin-5-yl]carbamoyl]-1-benzothiophen-5-yl]-difluoromethyl]phosphonic acid (PubChem CID 176768533) has the molecular formula C38H38F2N5O8PS and a molecular weight of 793.79 g/mol. Its IUPAC name is [[2-[[(5S,8S,10aR)-3-acetyl-8-(4-carbamoyl-6-phenyl-3,4-dihydro-2H-quinoline-1-carbonyl)-6-oxo-1,2,4,5,8,9,10,10a-octahydropyrrolo[1,2-a][1,5]diazocin-5-yl]carbamoyl]-1-benzothiophen-5-yl]-difluoromethyl]phosphonic acid.

Molecular Properties

• Compound Name: [[2-[[(5S,8S,10aR)-3-acetyl-8-(4-carbamoyl-6-phenyl-3,4-dihydro-2H-quinoline-1-carbonyl)-6-oxo-1,2,4,5,8,9,10,10a-octahydropyrrolo[1,2-a][1,5]diazocin-5-yl]carbamoyl]-1-benzothiophen-5-yl]-difluoromethyl]phosphonic acid
• PubChem CID: 176768533
• Molecular Formula: C38H38F2N5O8PS
• Molecular Weight: 793.79 g/mol
• Exact Mass: 793.21
• IUPAC Name: [[2-[[(5S,8S,10aR)-3-acetyl-8-(4-carbamoyl-6-phenyl-3,4-dihydro-2H-quinoline-1-carbonyl)-6-oxo-1,2,4,5,8,9,10,10a-octahydropyrrolo[1,2-a][1,5]diazocin-5-yl]carbamoyl]-1-benzothiophen-5-yl]-difluoromethyl]phosphonic acid
• SMILES: CC(=O)N1CC[C@H]2CC[C@@H](C(=O)N3CCC(C(N)=O)c4cc(-c5ccccc5)ccc43)N2C(=O)[C@@H](NC(=O)c2cc3cc(C(F)(F)P(=O)(O)O)ccc3s2)C1
• InChI: InChI=1S/C38H38F2N5O8PS/c1-21(46)43-15-13-26-9-11-31(37(50)44-16-14-27(34(41)47)28-18-23(7-10-30(28)44)22-5-3-2-4-6-22)45(26)36(49)29(20-43)42-35(48)33-19-24-17-25(8-12-32(24)55-33)38(39,40)54(51,52)53/h2-8,10,12,17-19,26-27,29,31H,9,11,13-16,20H2,1H3,(H2,41,47)(H,42,48)(H2,51,52,53)/t26-,27?,29+,31+/m1/s1
• InChIKey: MQYDTRDZTNUXJL-RHPVLDBNSA-N
• XLogP: 4.51
• TPSA: 190.65 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 55
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	793.79
LogP ≤ 5	4.51
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'phosphor', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [[2-[[(5S,8S,10aR)-3-acetyl-8-(4-carbamoyl-6-phenyl-3,4-dihydro-2H-quinoline-1-carbonyl)-6-oxo-1,2,4,5,8,9,10,10a-octahydropyrrolo[1,2-a][1,5]diazocin-5-yl]carbamoyl]-1-benzothiophen-5-yl]-difluoromethyl]phosphonic acid?

The IUPAC name of [[2-[[(5S,8S,10aR)-3-acetyl-8-(4-carbamoyl-6-phenyl-3,4-dihydro-2H-quinoline-1-carbonyl)-6-oxo-1,2,4,5,8,9,10,10a-octahydropyrrolo[1,2-a][1,5]diazocin-5-yl]carbamoyl]-1-benzothiophen-5-yl]-difluoromethyl]phosphonic acid (CID 176768533) is [[2-[[(5S,8S,10aR)-3-acetyl-8-(4-carbamoyl-6-phenyl-3,4-dihydro-2H-quinoline-1-carbonyl)-6-oxo-1,2,4,5,8,9,10,10a-octahydropyrrolo[1,2-a][1,5]diazocin-5-yl]carbamoyl]-1-benzothiophen-5-yl]-difluoromethyl]phosphonic acid.

What is the SMILES notation for [[2-[[(5S,8S,10aR)-3-acetyl-8-(4-carbamoyl-6-phenyl-3,4-dihydro-2H-quinoline-1-carbonyl)-6-oxo-1,2,4,5,8,9,10,10a-octahydropyrrolo[1,2-a][1,5]diazocin-5-yl]carbamoyl]-1-benzothiophen-5-yl]-difluoromethyl]phosphonic acid?

The canonical SMILES for [[2-[[(5S,8S,10aR)-3-acetyl-8-(4-carbamoyl-6-phenyl-3,4-dihydro-2H-quinoline-1-carbonyl)-6-oxo-1,2,4,5,8,9,10,10a-octahydropyrrolo[1,2-a][1,5]diazocin-5-yl]carbamoyl]-1-benzothiophen-5-yl]-difluoromethyl]phosphonic acid is CC(=O)N1CC[C@H]2CC[C@@H](C(=O)N3CCC(C(N)=O)c4cc(-c5ccccc5)ccc43)N2C(=O)[C@@H](NC(=O)c2cc3cc(C(F)(F)P(=O)(O)O)ccc3s2)C1.

What is the InChIKey of [[2-[[(5S,8S,10aR)-3-acetyl-8-(4-carbamoyl-6-phenyl-3,4-dihydro-2H-quinoline-1-carbonyl)-6-oxo-1,2,4,5,8,9,10,10a-octahydropyrrolo[1,2-a][1,5]diazocin-5-yl]carbamoyl]-1-benzothiophen-5-yl]-difluoromethyl]phosphonic acid?

The InChIKey is MQYDTRDZTNUXJL-RHPVLDBNSA-N. The full InChI is InChI=1S/C38H38F2N5O8PS/c1-21(46)43-15-13-26-9-11-31(37(50)44-16-14-27(34(41)47)28-18-23(7-10-30(28)44)22-5-3-2-4-6-22)45(26)36(49)29(20-43)42-35(48)33-19-24-17-25(8-12-32(24)55-33)38(39,40)54(51,52)53/h2-8,10,12,17-19,26-27,29,31H,9,11,13-16,20H2,1H3,(H2,41,47)(H,42,48)(H2,51,52,53)/t26-,27?,29+,31+/m1/s1.

What are the key properties of [[2-[[(5S,8S,10aR)-3-acetyl-8-(4-carbamoyl-6-phenyl-3,4-dihydro-2H-quinoline-1-carbonyl)-6-oxo-1,2,4,5,8,9,10,10a-octahydropyrrolo[1,2-a][1,5]diazocin-5-yl]carbamoyl]-1-benzothiophen-5-yl]-difluoromethyl]phosphonic acid?

[[2-[[(5S,8S,10aR)-3-acetyl-8-(4-carbamoyl-6-phenyl-3,4-dihydro-2H-quinoline-1-carbonyl)-6-oxo-1,2,4,5,8,9,10,10a-octahydropyrrolo[1,2-a][1,5]diazocin-5-yl]carbamoyl]-1-benzothiophen-5-yl]-difluoromethyl]phosphonic acid has a molecular weight of 793.79 g/mol, XLogP of 4.51, 7 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for [[2-[[(5S,8S,10aR)-3-acetyl-8-(4-carbamoyl-6-phenyl-3,4-dihydro-2H-quinoline-1-carbonyl)-6-oxo-1,2,4,5,8,9,10,10a-octahydropyrrolo[1,2-a][1,5]diazocin-5-yl]carbamoyl]-1-benzothiophen-5-yl]-difluoromethyl]phosphonic acid is sourced from PubChem (CID 176768533), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).