[[2-[[(8S,10aR)-3-acetyl-6-oxo-8-[(2S)-2-phenylpyrrolidine-1-carbonyl]-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

C32H36F2N5O7P — CID 169171182

IUPAC[[2-[[(8S,10aR)-3-acetyl-6-oxo-8-[(2S)-2-phenylpyrrolidine-1-carbonyl]-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]3c3ccccc3)N2C(=O)C(NC(=O)c2cc3cc(C(F)(F)P(=O)(O)O)ccc3[nH]2)C1
InChIInChI=1S/C32H36F2N5O7P/c1-19(40)37-15-13-23-10-12-28(31(43)38-14-5-8-27(38)20-6-3-2-4-7-20)39(23)30(42)26(18-37)36-29(41)25-17-21-16-22(9-11-24(21)35-25)32(33,34)47(44,45)46/h2-4,6-7,9,11,16-17,23,26-28,35H,5,8,10,12-15,18H2,1H3,(H,36,41)(H2,44,45,46)/t23-,26?,27+,28+/m1/s1
InChIKeyOWGKTZHSQKBJQA-MFGPLNSZSA-N
MW671.64 g/mol
LogP3.47
Rot. Bonds6

About [[2-[[(8S,10aR)-3-acetyl-6-oxo-8-[(2S)-2-phenylpyrrolidine-1-carbonyl]-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-6-oxo-8-[(2S)-2-phenylpyrrolidine-1-carbonyl]-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 169171182) has the molecular formula C32H36F2N5O7P and a molecular weight of 671.64 g/mol. Its IUPAC name is [[2-[[(8S,10aR)-3-acetyl-6-oxo-8-[(2S)-2-phenylpyrrolidine-1-carbonyl]-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-6-oxo-8-[(2S)-2-phenylpyrrolidine-1-carbonyl]-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 CID169171182
Molecular FormulaC32H36F2N5O7P
Molecular Weight671.64 g/mol
Exact Mass671.23
IUPAC Name[[2-[[(8S,10aR)-3-acetyl-6-oxo-8-[(2S)-2-phenylpyrrolidine-1-carbonyl]-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]3c3ccccc3)N2C(=O)C(NC(=O)c2cc3cc(C(F)(F)P(=O)(O)O)ccc3[nH]2)C1
InChIInChI=1S/C32H36F2N5O7P/c1-19(40)37-15-13-23-10-12-28(31(43)38-14-5-8-27(38)20-6-3-2-4-7-20)39(23)30(42)26(18-37)36-29(41)25-17-21-16-22(9-11-24(21)35-25)32(33,34)47(44,45)46/h2-4,6-7,9,11,16-17,23,26-28,35H,5,8,10,12-15,18H2,1H3,(H,36,41)(H2,44,45,46)/t23-,26?,27+,28+/m1/s1
InChIKeyOWGKTZHSQKBJQA-MFGPLNSZSA-N
XLogP3.47
TPSA163.35 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms47
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500671.64
LogP ≤ 53.47
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze [[2-[[(8S,10aR)-3-acetyl-6-oxo-8-[(2S)-2-phenylpyrrolidine-1-carbonyl]-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 with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of [[2-[[(8S,10aR)-3-acetyl-6-oxo-8-[(2S)-2-phenylpyrrolidine-1-carbonyl]-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-6-oxo-8-[(2S)-2-phenylpyrrolidine-1-carbonyl]-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 169171182) is [[2-[[(8S,10aR)-3-acetyl-6-oxo-8-[(2S)-2-phenylpyrrolidine-1-carbonyl]-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-6-oxo-8-[(2S)-2-phenylpyrrolidine-1-carbonyl]-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-6-oxo-8-[(2S)-2-phenylpyrrolidine-1-carbonyl]-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]3c3ccccc3)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-6-oxo-8-[(2S)-2-phenylpyrrolidine-1-carbonyl]-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 OWGKTZHSQKBJQA-MFGPLNSZSA-N. The full InChI is InChI=1S/C32H36F2N5O7P/c1-19(40)37-15-13-23-10-12-28(31(43)38-14-5-8-27(38)20-6-3-2-4-7-20)39(23)30(42)26(18-37)36-29(41)25-17-21-16-22(9-11-24(21)35-25)32(33,34)47(44,45)46/h2-4,6-7,9,11,16-17,23,26-28,35H,5,8,10,12-15,18H2,1H3,(H,36,41)(H2,44,45,46)/t23-,26?,27+,28+/m1/s1.
What are the key properties of [[2-[[(8S,10aR)-3-acetyl-6-oxo-8-[(2S)-2-phenylpyrrolidine-1-carbonyl]-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-6-oxo-8-[(2S)-2-phenylpyrrolidine-1-carbonyl]-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 671.64 g/mol, XLogP of 3.47, 6 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-6-oxo-8-[(2S)-2-phenylpyrrolidine-1-carbonyl]-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 169171182), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).