[[2-[[(8S,10aR)-6-oxo-8-[2-oxo-2-(4-phenylanilino)ethyl]-3-[(2S)-2-phenylpropanoyl]-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

C42H42F2N5O7P — CID 169170532

IUPAC[[2-[[(8S,10aR)-6-oxo-8-[2-oxo-2-(4-phenylanilino)ethyl]-3-[(2S)-2-phenylpropanoyl]-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
SMILESC[C@H](C(=O)N1CC[C@H]2CC[C@@H](CC(=O)Nc3ccc(-c4ccccc4)cc3)N2C(=O)C(NC(=O)c2cc3cc(C(F)(F)P(=O)(O)O)ccc3[nH]2)C1)c1ccccc1
InChIInChI=1S/C42H42F2N5O7P/c1-26(27-8-4-2-5-9-27)40(52)48-21-20-33-17-18-34(24-38(50)45-32-15-12-29(13-16-32)28-10-6-3-7-11-28)49(33)41(53)37(25-48)47-39(51)36-23-30-22-31(14-19-35(30)46-36)42(43,44)57(54,55)56/h2-16,19,22-23,26,33-34,37,46H,17-18,20-21,24-25H2,1H3,(H,45,50)(H,47,51)(H2,54,55,56)/t26-,33+,34-,37?/m0/s1
InChIKeyUTQCWDIMPMSZQB-AGFIAACOSA-N
MW797.80 g/mol
LogP6.58
Rot. Bonds10

About [[2-[[(8S,10aR)-6-oxo-8-[2-oxo-2-(4-phenylanilino)ethyl]-3-[(2S)-2-phenylpropanoyl]-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)-6-oxo-8-[2-oxo-2-(4-phenylanilino)ethyl]-3-[(2S)-2-phenylpropanoyl]-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 169170532) has the molecular formula C42H42F2N5O7P and a molecular weight of 797.80 g/mol. Its IUPAC name is [[2-[[(8S,10aR)-6-oxo-8-[2-oxo-2-(4-phenylanilino)ethyl]-3-[(2S)-2-phenylpropanoyl]-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)-6-oxo-8-[2-oxo-2-(4-phenylanilino)ethyl]-3-[(2S)-2-phenylpropanoyl]-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 CID169170532
Molecular FormulaC42H42F2N5O7P
Molecular Weight797.80 g/mol
Exact Mass797.28
IUPAC Name[[2-[[(8S,10aR)-6-oxo-8-[2-oxo-2-(4-phenylanilino)ethyl]-3-[(2S)-2-phenylpropanoyl]-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
SMILESC[C@H](C(=O)N1CC[C@H]2CC[C@@H](CC(=O)Nc3ccc(-c4ccccc4)cc3)N2C(=O)C(NC(=O)c2cc3cc(C(F)(F)P(=O)(O)O)ccc3[nH]2)C1)c1ccccc1
InChIInChI=1S/C42H42F2N5O7P/c1-26(27-8-4-2-5-9-27)40(52)48-21-20-33-17-18-34(24-38(50)45-32-15-12-29(13-16-32)28-10-6-3-7-11-28)49(33)41(53)37(25-48)47-39(51)36-23-30-22-31(14-19-35(30)46-36)42(43,44)57(54,55)56/h2-16,19,22-23,26,33-34,37,46H,17-18,20-21,24-25H2,1H3,(H,45,50)(H,47,51)(H2,54,55,56)/t26-,33+,34-,37?/m0/s1
InChIKeyUTQCWDIMPMSZQB-AGFIAACOSA-N
XLogP6.58
TPSA172.14 Ų
H-Bond Donors5
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms57
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500797.80
LogP ≤ 56.58
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze [[2-[[(8S,10aR)-6-oxo-8-[2-oxo-2-(4-phenylanilino)ethyl]-3-[(2S)-2-phenylpropanoyl]-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

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Frequently Asked Questions

What is the IUPAC name of [[2-[[(8S,10aR)-6-oxo-8-[2-oxo-2-(4-phenylanilino)ethyl]-3-[(2S)-2-phenylpropanoyl]-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)-6-oxo-8-[2-oxo-2-(4-phenylanilino)ethyl]-3-[(2S)-2-phenylpropanoyl]-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 169170532) is [[2-[[(8S,10aR)-6-oxo-8-[2-oxo-2-(4-phenylanilino)ethyl]-3-[(2S)-2-phenylpropanoyl]-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)-6-oxo-8-[2-oxo-2-(4-phenylanilino)ethyl]-3-[(2S)-2-phenylpropanoyl]-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)-6-oxo-8-[2-oxo-2-(4-phenylanilino)ethyl]-3-[(2S)-2-phenylpropanoyl]-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 C[C@H](C(=O)N1CC[C@H]2CC[C@@H](CC(=O)Nc3ccc(-c4ccccc4)cc3)N2C(=O)C(NC(=O)c2cc3cc(C(F)(F)P(=O)(O)O)ccc3[nH]2)C1)c1ccccc1.
What is the InChIKey of [[2-[[(8S,10aR)-6-oxo-8-[2-oxo-2-(4-phenylanilino)ethyl]-3-[(2S)-2-phenylpropanoyl]-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 UTQCWDIMPMSZQB-AGFIAACOSA-N. The full InChI is InChI=1S/C42H42F2N5O7P/c1-26(27-8-4-2-5-9-27)40(52)48-21-20-33-17-18-34(24-38(50)45-32-15-12-29(13-16-32)28-10-6-3-7-11-28)49(33)41(53)37(25-48)47-39(51)36-23-30-22-31(14-19-35(30)46-36)42(43,44)57(54,55)56/h2-16,19,22-23,26,33-34,37,46H,17-18,20-21,24-25H2,1H3,(H,45,50)(H,47,51)(H2,54,55,56)/t26-,33+,34-,37?/m0/s1.
What are the key properties of [[2-[[(8S,10aR)-6-oxo-8-[2-oxo-2-(4-phenylanilino)ethyl]-3-[(2S)-2-phenylpropanoyl]-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)-6-oxo-8-[2-oxo-2-(4-phenylanilino)ethyl]-3-[(2S)-2-phenylpropanoyl]-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 797.80 g/mol, XLogP of 6.58, 10 rotatable bonds, 5 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [[2-[[(8S,10aR)-6-oxo-8-[2-oxo-2-(4-phenylanilino)ethyl]-3-[(2S)-2-phenylpropanoyl]-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 169170532), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).