3-acetyl-1,2,4,5,8,9,10,10a-octahydropyrrolo[1,2-a][1,5]diazocin-6-one;(2-carbamoyl-1H-indole-5-carbonyl)phosphonous acid;N-[1-(3,4-difluorophenyl)propan-2-yl]-2-formamidopentanediamide;2-methylpropanal

C40H54F2N7O10P — CID 169213997

IUPAC3-acetyl-1,2,4,5,8,9,10,10a-octahydropyrrolo[1,2-a][1,5]diazocin-6-one;(2-carbamoyl-1H-indole-5-carbonyl)phosphonous acid;N-[1-(3,4-difluorophenyl)propan-2-yl]-2-formamidopentanediamide;2-methylpropanal
SMILESCC(=O)N1CCC(=O)N2CCCC2CC1.CC(C)C=O.CC(Cc1ccc(F)c(F)c1)NC(=O)C(CCC(N)=O)NC=O.NC(=O)c1cc2cc(C(=O)P(O)O)ccc2[nH]1
InChIInChI=1S/C15H19F2N3O3.C11H18N2O2.C10H9N2O4P.C4H8O/c1-9(6-10-2-3-11(16)12(17)7-10)20-15(23)13(19-8-21)4-5-14(18)22;1-9(14)12-7-4-10-3-2-6-13(10)11(15)5-8-12;11-9(13)8-4-6-3-5(10(14)17(15)16)1-2-7(6)12-8;1-4(2)3-5/h2-3,7-9,13H,4-6H2,1H3,(H2,18,22)(H,19,21)(H,20,23);10H,2-8H2,1H3;1-4,12,15-16H,(H2,11,13);3-4H,1-2H3
InChIKeyVRUJSZFAGCSECN-UHFFFAOYSA-N
MW861.88 g/mol
LogP2.56
Rot. Bonds13

About 3-acetyl-1,2,4,5,8,9,10,10a-octahydropyrrolo[1,2-a][1,5]diazocin-6-one;(2-carbamoyl-1H-indole-5-carbonyl)phosphonous acid;N-[1-(3,4-difluorophenyl)propan-2-yl]-2-formamidopentanediamide;2-methylpropanal

3-acetyl-1,2,4,5,8,9,10,10a-octahydropyrrolo[1,2-a][1,5]diazocin-6-one;(2-carbamoyl-1H-indole-5-carbonyl)phosphonous acid;N-[1-(3,4-difluorophenyl)propan-2-yl]-2-formamidopentanediamide;2-methylpropanal (PubChem CID 169213997) has the molecular formula C40H54F2N7O10P and a molecular weight of 861.88 g/mol. Its IUPAC name is 3-acetyl-1,2,4,5,8,9,10,10a-octahydropyrrolo[1,2-a][1,5]diazocin-6-one;(2-carbamoyl-1H-indole-5-carbonyl)phosphonous acid;N-[1-(3,4-difluorophenyl)propan-2-yl]-2-formamidopentanediamide;2-methylpropanal.

Molecular Properties

Compound Name3-acetyl-1,2,4,5,8,9,10,10a-octahydropyrrolo[1,2-a][1,5]diazocin-6-one;(2-carbamoyl-1H-indole-5-carbonyl)phosphonous acid;N-[1-(3,4-difluorophenyl)propan-2-yl]-2-formamidopentanediamide;2-methylpropanal
PubChem CID169213997
Molecular FormulaC40H54F2N7O10P
Molecular Weight861.88 g/mol
Exact Mass861.36
IUPAC Name3-acetyl-1,2,4,5,8,9,10,10a-octahydropyrrolo[1,2-a][1,5]diazocin-6-one;(2-carbamoyl-1H-indole-5-carbonyl)phosphonous acid;N-[1-(3,4-difluorophenyl)propan-2-yl]-2-formamidopentanediamide;2-methylpropanal
SMILESCC(=O)N1CCC(=O)N2CCCC2CC1.CC(C)C=O.CC(Cc1ccc(F)c(F)c1)NC(=O)C(CCC(N)=O)NC=O.NC(=O)c1cc2cc(C(=O)P(O)O)ccc2[nH]1
InChIInChI=1S/C15H19F2N3O3.C11H18N2O2.C10H9N2O4P.C4H8O/c1-9(6-10-2-3-11(16)12(17)7-10)20-15(23)13(19-8-21)4-5-14(18)22;1-9(14)12-7-4-10-3-2-6-13(10)11(15)5-8-12;11-9(13)8-4-6-3-5(10(14)17(15)16)1-2-7(6)12-8;1-4(2)3-5/h2-3,7-9,13H,4-6H2,1H3,(H2,18,22)(H,19,21)(H,20,23);10H,2-8H2,1H3;1-4,12,15-16H,(H2,11,13);3-4H,1-2H3
InChIKeyVRUJSZFAGCSECN-UHFFFAOYSA-N
XLogP2.56
TPSA275.39 Ų
H-Bond Donors7
H-Bond Acceptors10
Rotatable Bonds13
Heavy Atoms60
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500861.88
LogP ≤ 52.56
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze 3-acetyl-1,2,4,5,8,9,10,10a-octahydropyrrolo[1,2-a][1,5]diazocin-6-one;(2-carbamoyl-1H-indole-5-carbonyl)phosphonous acid;N-[1-(3,4-difluorophenyl)propan-2-yl]-2-formamidopentanediamide;2-methylpropanal with MolForge

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Related Compounds

(2S)-2-[[(3S,10aS)-5-oxo-2,3,6,7,8,9,10,10a-octahydro-1H-pyrrolo[1,2-a]azocine-3-carbonyl]amino]-N-[(2S)-1-(3,4-difluorophenyl)-3-oxobutan-2-yl]pentanediamide
CID 163252969
[[2-[[3-acetyl-8-[[5-amino-1-(benzhydrylamino)-1,5-dioxopentan-2-yl]carbamoyl]-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 155908841
(2S)-N-[(2S)-3-(3,4-difluorophenyl)-1-[4-[4-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]but-3-ynyl]piperidin-1-yl]-1-oxopropan-2-yl]-2-formamidopentanediamide
CID 170277252
5-[(3-pyrrolidin-1-ylpyrrolidine-1-carbonyl)amino]-1H-indole-2-carboxamide
CID 154844070
(2S)-2-[[(5S,8S,10aR)-3-acetyl-5-[[5-[difluoro(phosphorosooxy)methyl]-1H-indole-2-carbonyl]amino]-6-oxo-1,2,4,5,8,9,10,10a-octahydropyrrolo[1,2-a][1,5]diazocine-8-carbonyl]amino]-N-benzhydrylpentanediamide
CID 167395926
2-acetamido-N-[1-(cyclohexanecarbonyl)piperidin-4-yl]-3-(3,4-difluorophenyl)propanamide
CID 155900097
[2-[[(5S,8S,10aR)-8-[[5-amino-1-(benzhydrylamino)-1,5-dioxopentan-2-yl]carbamoyl]-3-[2-[4-[[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-5-yl]methyl]piperazin-1-yl]acetyl]-6-oxo-1,2,4,5,8,9,10,10a-octahydropyrrolo[1,2-a][1,5]diazocin-5-yl]carbamoyl]-1H-indole-5-carbonyl]phosphonic acid
CID 155189305
4-chloro-N-[1-oxo-1-[4-(2-oxopiperidin-1-yl)piperidin-1-yl]propan-2-yl]benzamide
CID 136515348
(2S)-2-[[(5S,8S,10aR)-3-[2-[4-[[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-5-yl]methyl]cyclohexyl]acetyl]-5-[[5-[ethoxy(methyl)phosphoryl]carbonyl-1H-indole-2-carbonyl]amino]-6-oxo-1,2,4,5,8,9,10,10a-octahydropyrrolo[1,2-a][1,5]diazocine-8-carbonyl]amino]-N-[(4-propan-2-ylsulfonylphenyl)methyl]pentanediamide
CID 167589591
[2-[[(5S,8S,10aR)-8-[[(2S)-5-amino-1-(benzhydrylamino)-1,5-dioxopentan-2-yl]carbamoyl]-3-[7-[1-(2,4-dioxocyclohexyl)-3-methyl-2-oxobenzimidazol-4-yl]heptanoyl]-6-oxo-1,2,4,5,8,9,10,10a-octahydropyrrolo[1,2-a][1,5]diazocin-5-yl]carbamoyl]-1H-indole-5-carbonyl]phosphonic acid
CID 167621390
[2-[[(5S,8S,10aR)-8-[[(2S)-5-amino-1-[(2-chloro-4-propan-2-ylphenyl)methylamino]-1,5-dioxopentan-2-yl]carbamoyl]-3-[4-[2-[1-(2,4-dioxocyclohexyl)-3-methyl-2-oxobenzimidazol-5-yl]ethyl]cyclohexanecarbonyl]-6-oxo-1,2,4,5,8,9,10,10a-octahydropyrrolo[1,2-a][1,5]diazocin-5-yl]carbamoyl]-1H-indole-5-carbonyl]phosphonic acid
CID 174168957
(2R)-N-[(2S)-4-(cyclohexylamino)-3,4-dioxo-1-[(1S)-2-oxocyclopentyl]butan-2-yl]-2-[(3,4-difluorophenyl)methyl]-4-(1H-indol-2-yl)-4-oxobutanamide
CID 165044298

Frequently Asked Questions

What is the IUPAC name of 3-acetyl-1,2,4,5,8,9,10,10a-octahydropyrrolo[1,2-a][1,5]diazocin-6-one;(2-carbamoyl-1H-indole-5-carbonyl)phosphonous acid;N-[1-(3,4-difluorophenyl)propan-2-yl]-2-formamidopentanediamide;2-methylpropanal?
The IUPAC name of 3-acetyl-1,2,4,5,8,9,10,10a-octahydropyrrolo[1,2-a][1,5]diazocin-6-one;(2-carbamoyl-1H-indole-5-carbonyl)phosphonous acid;N-[1-(3,4-difluorophenyl)propan-2-yl]-2-formamidopentanediamide;2-methylpropanal (CID 169213997) is 3-acetyl-1,2,4,5,8,9,10,10a-octahydropyrrolo[1,2-a][1,5]diazocin-6-one;(2-carbamoyl-1H-indole-5-carbonyl)phosphonous acid;N-[1-(3,4-difluorophenyl)propan-2-yl]-2-formamidopentanediamide;2-methylpropanal.
What is the SMILES notation for 3-acetyl-1,2,4,5,8,9,10,10a-octahydropyrrolo[1,2-a][1,5]diazocin-6-one;(2-carbamoyl-1H-indole-5-carbonyl)phosphonous acid;N-[1-(3,4-difluorophenyl)propan-2-yl]-2-formamidopentanediamide;2-methylpropanal?
The canonical SMILES for 3-acetyl-1,2,4,5,8,9,10,10a-octahydropyrrolo[1,2-a][1,5]diazocin-6-one;(2-carbamoyl-1H-indole-5-carbonyl)phosphonous acid;N-[1-(3,4-difluorophenyl)propan-2-yl]-2-formamidopentanediamide;2-methylpropanal is CC(=O)N1CCC(=O)N2CCCC2CC1.CC(C)C=O.CC(Cc1ccc(F)c(F)c1)NC(=O)C(CCC(N)=O)NC=O.NC(=O)c1cc2cc(C(=O)P(O)O)ccc2[nH]1.
What is the InChIKey of 3-acetyl-1,2,4,5,8,9,10,10a-octahydropyrrolo[1,2-a][1,5]diazocin-6-one;(2-carbamoyl-1H-indole-5-carbonyl)phosphonous acid;N-[1-(3,4-difluorophenyl)propan-2-yl]-2-formamidopentanediamide;2-methylpropanal?
The InChIKey is VRUJSZFAGCSECN-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19F2N3O3.C11H18N2O2.C10H9N2O4P.C4H8O/c1-9(6-10-2-3-11(16)12(17)7-10)20-15(23)13(19-8-21)4-5-14(18)22;1-9(14)12-7-4-10-3-2-6-13(10)11(15)5-8-12;11-9(13)8-4-6-3-5(10(14)17(15)16)1-2-7(6)12-8;1-4(2)3-5/h2-3,7-9,13H,4-6H2,1H3,(H2,18,22)(H,19,21)(H,20,23);10H,2-8H2,1H3;1-4,12,15-16H,(H2,11,13);3-4H,1-2H3.
What are the key properties of 3-acetyl-1,2,4,5,8,9,10,10a-octahydropyrrolo[1,2-a][1,5]diazocin-6-one;(2-carbamoyl-1H-indole-5-carbonyl)phosphonous acid;N-[1-(3,4-difluorophenyl)propan-2-yl]-2-formamidopentanediamide;2-methylpropanal?
3-acetyl-1,2,4,5,8,9,10,10a-octahydropyrrolo[1,2-a][1,5]diazocin-6-one;(2-carbamoyl-1H-indole-5-carbonyl)phosphonous acid;N-[1-(3,4-difluorophenyl)propan-2-yl]-2-formamidopentanediamide;2-methylpropanal has a molecular weight of 861.88 g/mol, XLogP of 2.56, 13 rotatable bonds, 7 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 3-acetyl-1,2,4,5,8,9,10,10a-octahydropyrrolo[1,2-a][1,5]diazocin-6-one;(2-carbamoyl-1H-indole-5-carbonyl)phosphonous acid;N-[1-(3,4-difluorophenyl)propan-2-yl]-2-formamidopentanediamide;2-methylpropanal is sourced from PubChem (CID 169213997), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).