[[2-[[(8S,10aR)-3-acetyl-8-[(2R)-2-benzylpyrrolidine-1-carbonyl]-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

C33H38F2N5O7P — CID 170224073

IUPAC[[2-[[(8S,10aR)-3-acetyl-8-[(2R)-2-benzylpyrrolidine-1-carbonyl]-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
SMILESCC(=O)N1CC[C@H]2CC[C@@H](C(=O)N3CCC[C@@H]3Cc3ccccc3)N2C(=O)C(NC(=O)c2cc3cc(C(F)(F)P(=O)(O)O)ccc3[nH]2)C1
InChIInChI=1S/C33H38F2N5O7P/c1-20(41)38-15-13-24-10-12-29(32(44)39-14-5-8-25(39)16-21-6-3-2-4-7-21)40(24)31(43)28(19-38)37-30(42)27-18-22-17-23(9-11-26(22)36-27)33(34,35)48(45,46)47/h2-4,6-7,9,11,17-18,24-25,28-29,36H,5,8,10,12-16,19H2,1H3,(H,37,42)(H2,45,46,47)/t24-,25-,28?,29+/m1/s1
InChIKeyCJJWTHIAUSOFQS-SUERQLCASA-N
MW685.67 g/mol
LogP3.34
Rot. Bonds7

About [[2-[[(8S,10aR)-3-acetyl-8-[(2R)-2-benzylpyrrolidine-1-carbonyl]-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-[[(8S,10aR)-3-acetyl-8-[(2R)-2-benzylpyrrolidine-1-carbonyl]-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 170224073) has the molecular formula C33H38F2N5O7P and a molecular weight of 685.67 g/mol. Its IUPAC name is [[2-[[(8S,10aR)-3-acetyl-8-[(2R)-2-benzylpyrrolidine-1-carbonyl]-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-[[(8S,10aR)-3-acetyl-8-[(2R)-2-benzylpyrrolidine-1-carbonyl]-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 CID170224073
Molecular FormulaC33H38F2N5O7P
Molecular Weight685.67 g/mol
Exact Mass685.25
IUPAC Name[[2-[[(8S,10aR)-3-acetyl-8-[(2R)-2-benzylpyrrolidine-1-carbonyl]-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
SMILESCC(=O)N1CC[C@H]2CC[C@@H](C(=O)N3CCC[C@@H]3Cc3ccccc3)N2C(=O)C(NC(=O)c2cc3cc(C(F)(F)P(=O)(O)O)ccc3[nH]2)C1
InChIInChI=1S/C33H38F2N5O7P/c1-20(41)38-15-13-24-10-12-29(32(44)39-14-5-8-25(39)16-21-6-3-2-4-7-21)40(24)31(43)28(19-38)37-30(42)27-18-22-17-23(9-11-26(22)36-27)33(34,35)48(45,46)47/h2-4,6-7,9,11,17-18,24-25,28-29,36H,5,8,10,12-16,19H2,1H3,(H,37,42)(H2,45,46,47)/t24-,25-,28?,29+/m1/s1
InChIKeyCJJWTHIAUSOFQS-SUERQLCASA-N
XLogP3.34
TPSA163.35 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms48
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500685.67
LogP ≤ 53.34
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [[2-[[(8S,10aR)-3-acetyl-8-[(2R)-2-benzylpyrrolidine-1-carbonyl]-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-[[(8S,10aR)-3-acetyl-8-[(2R)-2-benzylpyrrolidine-1-carbonyl]-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 170224073) is [[2-[[(8S,10aR)-3-acetyl-8-[(2R)-2-benzylpyrrolidine-1-carbonyl]-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-[[(8S,10aR)-3-acetyl-8-[(2R)-2-benzylpyrrolidine-1-carbonyl]-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-[[(8S,10aR)-3-acetyl-8-[(2R)-2-benzylpyrrolidine-1-carbonyl]-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)N3CCC[C@@H]3Cc3ccccc3)N2C(=O)C(NC(=O)c2cc3cc(C(F)(F)P(=O)(O)O)ccc3[nH]2)C1.
What is the InChIKey of [[2-[[(8S,10aR)-3-acetyl-8-[(2R)-2-benzylpyrrolidine-1-carbonyl]-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 CJJWTHIAUSOFQS-SUERQLCASA-N. The full InChI is InChI=1S/C33H38F2N5O7P/c1-20(41)38-15-13-24-10-12-29(32(44)39-14-5-8-25(39)16-21-6-3-2-4-7-21)40(24)31(43)28(19-38)37-30(42)27-18-22-17-23(9-11-26(22)36-27)33(34,35)48(45,46)47/h2-4,6-7,9,11,17-18,24-25,28-29,36H,5,8,10,12-16,19H2,1H3,(H,37,42)(H2,45,46,47)/t24-,25-,28?,29+/m1/s1.
What are the key properties of [[2-[[(8S,10aR)-3-acetyl-8-[(2R)-2-benzylpyrrolidine-1-carbonyl]-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-[[(8S,10aR)-3-acetyl-8-[(2R)-2-benzylpyrrolidine-1-carbonyl]-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 685.67 g/mol, XLogP of 3.34, 7 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [[2-[[(8S,10aR)-3-acetyl-8-[(2R)-2-benzylpyrrolidine-1-carbonyl]-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 170224073), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).