[[2-[[(5S,8S,10aR)-3-acetyl-8-[(4-bromophenyl)-phenylcarbamoyl]-6-oxo-1,2,4,5,8,9,10,10a-octahydropyrrolo[1,2-a][1,5]diazocin-5-yl]carbamoyl]-1H-indol-5-yl]-difluoromethyl]phosphonic acid

C34H33BrF2N5O7P — CID 169067057

About [[2-[[(5S,8S,10aR)-3-acetyl-8-[(4-bromophenyl)-phenylcarbamoyl]-6-oxo-1,2,4,5,8,9,10,10a-octahydropyrrolo[1,2-a][1,5]diazocin-5-yl]carbamoyl]-1H-indol-5-yl]-difluoromethyl]phosphonic acid

[[2-[[(5S,8S,10aR)-3-acetyl-8-[(4-bromophenyl)-phenylcarbamoyl]-6-oxo-1,2,4,5,8,9,10,10a-octahydropyrrolo[1,2-a][1,5]diazocin-5-yl]carbamoyl]-1H-indol-5-yl]-difluoromethyl]phosphonic acid (PubChem CID 169067057) has the molecular formula C34H33BrF2N5O7P and a molecular weight of 772.54 g/mol. Its IUPAC name is [[2-[[(5S,8S,10aR)-3-acetyl-8-[(4-bromophenyl)-phenylcarbamoyl]-6-oxo-1,2,4,5,8,9,10,10a-octahydropyrrolo[1,2-a][1,5]diazocin-5-yl]carbamoyl]-1H-indol-5-yl]-difluoromethyl]phosphonic acid.

Molecular Properties

• Compound Name: [[2-[[(5S,8S,10aR)-3-acetyl-8-[(4-bromophenyl)-phenylcarbamoyl]-6-oxo-1,2,4,5,8,9,10,10a-octahydropyrrolo[1,2-a][1,5]diazocin-5-yl]carbamoyl]-1H-indol-5-yl]-difluoromethyl]phosphonic acid
• PubChem CID: 169067057
• Molecular Formula: C34H33BrF2N5O7P
• Molecular Weight: 772.54 g/mol
• Exact Mass: 771.13
• IUPAC Name: [[2-[[(5S,8S,10aR)-3-acetyl-8-[(4-bromophenyl)-phenylcarbamoyl]-6-oxo-1,2,4,5,8,9,10,10a-octahydropyrrolo[1,2-a][1,5]diazocin-5-yl]carbamoyl]-1H-indol-5-yl]-difluoromethyl]phosphonic acid
• SMILES: CC(=O)N1CC[C@H]2CC[C@@H](C(=O)N(c3ccccc3)c3ccc(Br)cc3)N2C(=O)[C@@H](NC(=O)c2cc3cc(C(F)(F)P(=O)(O)O)ccc3[nH]2)C1
• InChI: InChI=1S/C34H33BrF2N5O7P/c1-20(43)40-16-15-26-12-14-30(33(46)41(24-5-3-2-4-6-24)25-10-8-23(35)9-11-25)42(26)32(45)29(19-40)39-31(44)28-18-21-17-22(7-13-27(21)38-28)34(36,37)50(47,48)49/h2-11,13,17-18,26,29-30,38H,12,14-16,19H2,1H3,(H,39,44)(H2,47,48,49)/t26-,29+,30+/m1/s1
• InChIKey: BCCJORHYNIBTNF-POLDFPFKSA-N
• XLogP: 5.23
• TPSA: 163.35 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	772.54
LogP ≤ 5	5.23
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	5

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-bromophenyl)-phenylcarbamoyl]-6-oxo-1,2,4,5,8,9,10,10a-octahydropyrrolo[1,2-a][1,5]diazocin-5-yl]carbamoyl]-1H-indol-5-yl]-difluoromethyl]phosphonic acid?

The IUPAC name of [[2-[[(5S,8S,10aR)-3-acetyl-8-[(4-bromophenyl)-phenylcarbamoyl]-6-oxo-1,2,4,5,8,9,10,10a-octahydropyrrolo[1,2-a][1,5]diazocin-5-yl]carbamoyl]-1H-indol-5-yl]-difluoromethyl]phosphonic acid (CID 169067057) is [[2-[[(5S,8S,10aR)-3-acetyl-8-[(4-bromophenyl)-phenylcarbamoyl]-6-oxo-1,2,4,5,8,9,10,10a-octahydropyrrolo[1,2-a][1,5]diazocin-5-yl]carbamoyl]-1H-indol-5-yl]-difluoromethyl]phosphonic acid.

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

The canonical SMILES for [[2-[[(5S,8S,10aR)-3-acetyl-8-[(4-bromophenyl)-phenylcarbamoyl]-6-oxo-1,2,4,5,8,9,10,10a-octahydropyrrolo[1,2-a][1,5]diazocin-5-yl]carbamoyl]-1H-indol-5-yl]-difluoromethyl]phosphonic acid is CC(=O)N1CC[C@H]2CC[C@@H](C(=O)N(c3ccccc3)c3ccc(Br)cc3)N2C(=O)[C@@H](NC(=O)c2cc3cc(C(F)(F)P(=O)(O)O)ccc3[nH]2)C1.

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

The InChIKey is BCCJORHYNIBTNF-POLDFPFKSA-N. The full InChI is InChI=1S/C34H33BrF2N5O7P/c1-20(43)40-16-15-26-12-14-30(33(46)41(24-5-3-2-4-6-24)25-10-8-23(35)9-11-25)42(26)32(45)29(19-40)39-31(44)28-18-21-17-22(7-13-27(21)38-28)34(36,37)50(47,48)49/h2-11,13,17-18,26,29-30,38H,12,14-16,19H2,1H3,(H,39,44)(H2,47,48,49)/t26-,29+,30+/m1/s1.

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

[[2-[[(5S,8S,10aR)-3-acetyl-8-[(4-bromophenyl)-phenylcarbamoyl]-6-oxo-1,2,4,5,8,9,10,10a-octahydropyrrolo[1,2-a][1,5]diazocin-5-yl]carbamoyl]-1H-indol-5-yl]-difluoromethyl]phosphonic acid has a molecular weight of 772.54 g/mol, XLogP of 5.23, 7 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for [[2-[[(5S,8S,10aR)-3-acetyl-8-[(4-bromophenyl)-phenylcarbamoyl]-6-oxo-1,2,4,5,8,9,10,10a-octahydropyrrolo[1,2-a][1,5]diazocin-5-yl]carbamoyl]-1H-indol-5-yl]-difluoromethyl]phosphonic acid is sourced from PubChem (CID 169067057), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).