ethane;[2-ethenoxy-3-[2-[[2-methyl-2-(3-methylpentoxy)butanoyl]amino]ethylperoxyphosphanyloxy]propyl] hydrogen carbonate;3-[4-[2-[1-(2-hydroxyethyl)-2,5-dioxopyrrolidin-3-yl]sulfanylethylperoxy]-3-methoxyphenyl]-4-[1-[3-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)propanoyl]piperidin-4-yl]butanoic acid

C56H88N5O18PS — CID 143097212

IUPACethane;[2-ethenoxy-3-[2-[[2-methyl-2-(3-methylpentoxy)butanoyl]amino]ethylperoxyphosphanyloxy]propyl] hydrogen carbonate;3-[4-[2-[1-(2-hydroxyethyl)-2,5-dioxopyrrolidin-3-yl]sulfanylethylperoxy]-3-methoxyphenyl]-4-[1-[3-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)propanoyl]piperidin-4-yl]butanoic acid
SMILESC=COC(COPOOCCNC(=O)C(C)(CC)OCCC(C)CC)COC(=O)O.CC.COc1cc(C(CC(=O)O)CC2CCN(C(=O)CCc3ccc4c(n3)NCCC4)CC2)ccc1OOCCSC1CC(=O)N(CCO)C1=O
InChIInChI=1S/C35H46N4O9S.C19H36NO9P.C2H6/c1-46-29-20-25(5-8-28(29)48-47-17-18-49-30-22-32(42)39(15-16-40)35(30)45)26(21-33(43)44)19-23-10-13-38(14-11-23)31(41)9-7-27-6-4-24-3-2-12-36-34(24)37-27;1-6-15(4)9-11-26-19(5,7-2)17(21)20-10-12-27-29-30-28-14-16(24-8-3)13-25-18(22)23;1-2/h4-6,8,20,23,26,30,40H,2-3,7,9-19,21-22H2,1H3,(H,36,37)(H,43,44);8,15-16,30H,3,6-7,9-14H2,1-2,4-5H3,(H,20,21)(H,22,23);1-2H3
InChIKeyXEDSPKVGDCUWIP-UHFFFAOYSA-N
MW1182.38 g/mol
LogP7.88
Rot. Bonds36

About ethane;[2-ethenoxy-3-[2-[[2-methyl-2-(3-methylpentoxy)butanoyl]amino]ethylperoxyphosphanyloxy]propyl] hydrogen carbonate;3-[4-[2-[1-(2-hydroxyethyl)-2,5-dioxopyrrolidin-3-yl]sulfanylethylperoxy]-3-methoxyphenyl]-4-[1-[3-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)propanoyl]piperidin-4-yl]butanoic acid

ethane;[2-ethenoxy-3-[2-[[2-methyl-2-(3-methylpentoxy)butanoyl]amino]ethylperoxyphosphanyloxy]propyl] hydrogen carbonate;3-[4-[2-[1-(2-hydroxyethyl)-2,5-dioxopyrrolidin-3-yl]sulfanylethylperoxy]-3-methoxyphenyl]-4-[1-[3-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)propanoyl]piperidin-4-yl]butanoic acid (PubChem CID 143097212) has the molecular formula C56H88N5O18PS and a molecular weight of 1182.38 g/mol. Its IUPAC name is ethane;[2-ethenoxy-3-[2-[[2-methyl-2-(3-methylpentoxy)butanoyl]amino]ethylperoxyphosphanyloxy]propyl] hydrogen carbonate;3-[4-[2-[1-(2-hydroxyethyl)-2,5-dioxopyrrolidin-3-yl]sulfanylethylperoxy]-3-methoxyphenyl]-4-[1-[3-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)propanoyl]piperidin-4-yl]butanoic acid.

Molecular Properties

Compound Nameethane;[2-ethenoxy-3-[2-[[2-methyl-2-(3-methylpentoxy)butanoyl]amino]ethylperoxyphosphanyloxy]propyl] hydrogen carbonate;3-[4-[2-[1-(2-hydroxyethyl)-2,5-dioxopyrrolidin-3-yl]sulfanylethylperoxy]-3-methoxyphenyl]-4-[1-[3-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)propanoyl]piperidin-4-yl]butanoic acid
PubChem CID143097212
Molecular FormulaC56H88N5O18PS
Molecular Weight1182.38 g/mol
Exact Mass1181.56
IUPAC Nameethane;[2-ethenoxy-3-[2-[[2-methyl-2-(3-methylpentoxy)butanoyl]amino]ethylperoxyphosphanyloxy]propyl] hydrogen carbonate;3-[4-[2-[1-(2-hydroxyethyl)-2,5-dioxopyrrolidin-3-yl]sulfanylethylperoxy]-3-methoxyphenyl]-4-[1-[3-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)propanoyl]piperidin-4-yl]butanoic acid
SMILESC=COC(COPOOCCNC(=O)C(C)(CC)OCCC(C)CC)COC(=O)O.CC.COc1cc(C(CC(=O)O)CC2CCN(C(=O)CCc3ccc4c(n3)NCCC4)CC2)ccc1OOCCSC1CC(=O)N(CCO)C1=O
InChIInChI=1S/C35H46N4O9S.C19H36NO9P.C2H6/c1-46-29-20-25(5-8-28(29)48-47-17-18-49-30-22-32(42)39(15-16-40)35(30)45)26(21-33(43)44)19-23-10-13-38(14-11-23)31(41)9-7-27-6-4-24-3-2-12-36-34(24)37-27;1-6-15(4)9-11-26-19(5,7-2)17(21)20-10-12-27-29-30-28-14-16(24-8-3)13-25-18(22)23;1-2/h4-6,8,20,23,26,30,40H,2-3,7,9-19,21-22H2,1H3,(H,36,37)(H,43,44);8,15-16,30H,3,6-7,9-14H2,1-2,4-5H3,(H,20,21)(H,22,23);1-2H3
InChIKeyXEDSPKVGDCUWIP-UHFFFAOYSA-N
XLogP7.88
TPSA289.61 Ų
H-Bond Donors5
H-Bond Acceptors19
Rotatable Bonds36
Heavy Atoms81
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001182.38
LogP ≤ 57.88
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1019

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'peroxide', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

Analyze ethane;[2-ethenoxy-3-[2-[[2-methyl-2-(3-methylpentoxy)butanoyl]amino]ethylperoxyphosphanyloxy]propyl] hydrogen carbonate;3-[4-[2-[1-(2-hydroxyethyl)-2,5-dioxopyrrolidin-3-yl]sulfanylethylperoxy]-3-methoxyphenyl]-4-[1-[3-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)propanoyl]piperidin-4-yl]butanoic acid with MolForge

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Related Compounds

3-[4-[2-(2-acetylsulfanylethoxy)ethoxy]-3-methoxyphenyl]-4-[1-[3-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)propanoyl]piperidin-4-yl]butanoic acid
CID 87453923
methyl 3-(3-fluoro-4-phenylphenyl)-4-[1-[3-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)propanoyl]piperidin-4-yl]butanoate
CID 42606704
3-pyridin-3-yl-4-[1-[3-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)propanoyl]piperidin-4-yl]butanoic acid
CID 10026044
methyl 3-[4-[2-[2-(2-acetylsulfanylethoxy)ethoxy]ethoxy]-3-methoxyphenyl]-4-[(2S)-2-methyl-1-[3-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)propanoyl]piperidin-4-yl]butanoate
CID 143097255
3-(3,5-difluorophenyl)-4-[1-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butanoyl]piperidin-4-yl]butanoic acid
CID 10028348
methyl 3-(2,3-dihydro-1-benzofuran-6-yl)-4-[1-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butanoyl]piperidin-4-yl]butanoate
CID 142868490
3-quinolin-3-yl-5-[1-[3-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)propanoyl]piperidin-4-yl]pentanoic acid
CID 10481110
3-(6-methoxy-3-pyridinyl)-3-[1-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butanoyl]piperidin-4-yl]propanoic acid
CID 10253985
(3S)-3-(3-fluoro-4-methoxyphenyl)-3-[[1-[3-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)propyl]azetidin-3-yl]amino]propanoic acid
CID 134500120
methyl 4-[1-[3-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)propyl]piperidin-4-yl]-3-[3-(trifluoromethyl)phenyl]butanoate
CID 42606702
methyl 2-[methyl-[1-[3-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)propanoyl]pyrrolidin-3-yl]amino]-2-phenylacetate
CID 175207511
(3S)-3-(6-methoxy-3-pyridinyl)-3-[[1-[3-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)propyl]azetidin-3-yl]amino]propanoic acid
CID 134500045

Frequently Asked Questions

What is the IUPAC name of ethane;[2-ethenoxy-3-[2-[[2-methyl-2-(3-methylpentoxy)butanoyl]amino]ethylperoxyphosphanyloxy]propyl] hydrogen carbonate;3-[4-[2-[1-(2-hydroxyethyl)-2,5-dioxopyrrolidin-3-yl]sulfanylethylperoxy]-3-methoxyphenyl]-4-[1-[3-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)propanoyl]piperidin-4-yl]butanoic acid?
The IUPAC name of ethane;[2-ethenoxy-3-[2-[[2-methyl-2-(3-methylpentoxy)butanoyl]amino]ethylperoxyphosphanyloxy]propyl] hydrogen carbonate;3-[4-[2-[1-(2-hydroxyethyl)-2,5-dioxopyrrolidin-3-yl]sulfanylethylperoxy]-3-methoxyphenyl]-4-[1-[3-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)propanoyl]piperidin-4-yl]butanoic acid (CID 143097212) is ethane;[2-ethenoxy-3-[2-[[2-methyl-2-(3-methylpentoxy)butanoyl]amino]ethylperoxyphosphanyloxy]propyl] hydrogen carbonate;3-[4-[2-[1-(2-hydroxyethyl)-2,5-dioxopyrrolidin-3-yl]sulfanylethylperoxy]-3-methoxyphenyl]-4-[1-[3-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)propanoyl]piperidin-4-yl]butanoic acid.
What is the SMILES notation for ethane;[2-ethenoxy-3-[2-[[2-methyl-2-(3-methylpentoxy)butanoyl]amino]ethylperoxyphosphanyloxy]propyl] hydrogen carbonate;3-[4-[2-[1-(2-hydroxyethyl)-2,5-dioxopyrrolidin-3-yl]sulfanylethylperoxy]-3-methoxyphenyl]-4-[1-[3-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)propanoyl]piperidin-4-yl]butanoic acid?
The canonical SMILES for ethane;[2-ethenoxy-3-[2-[[2-methyl-2-(3-methylpentoxy)butanoyl]amino]ethylperoxyphosphanyloxy]propyl] hydrogen carbonate;3-[4-[2-[1-(2-hydroxyethyl)-2,5-dioxopyrrolidin-3-yl]sulfanylethylperoxy]-3-methoxyphenyl]-4-[1-[3-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)propanoyl]piperidin-4-yl]butanoic acid is C=COC(COPOOCCNC(=O)C(C)(CC)OCCC(C)CC)COC(=O)O.CC.COc1cc(C(CC(=O)O)CC2CCN(C(=O)CCc3ccc4c(n3)NCCC4)CC2)ccc1OOCCSC1CC(=O)N(CCO)C1=O.
What is the InChIKey of ethane;[2-ethenoxy-3-[2-[[2-methyl-2-(3-methylpentoxy)butanoyl]amino]ethylperoxyphosphanyloxy]propyl] hydrogen carbonate;3-[4-[2-[1-(2-hydroxyethyl)-2,5-dioxopyrrolidin-3-yl]sulfanylethylperoxy]-3-methoxyphenyl]-4-[1-[3-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)propanoyl]piperidin-4-yl]butanoic acid?
The InChIKey is XEDSPKVGDCUWIP-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H46N4O9S.C19H36NO9P.C2H6/c1-46-29-20-25(5-8-28(29)48-47-17-18-49-30-22-32(42)39(15-16-40)35(30)45)26(21-33(43)44)19-23-10-13-38(14-11-23)31(41)9-7-27-6-4-24-3-2-12-36-34(24)37-27;1-6-15(4)9-11-26-19(5,7-2)17(21)20-10-12-27-29-30-28-14-16(24-8-3)13-25-18(22)23;1-2/h4-6,8,20,23,26,30,40H,2-3,7,9-19,21-22H2,1H3,(H,36,37)(H,43,44);8,15-16,30H,3,6-7,9-14H2,1-2,4-5H3,(H,20,21)(H,22,23);1-2H3.
What are the key properties of ethane;[2-ethenoxy-3-[2-[[2-methyl-2-(3-methylpentoxy)butanoyl]amino]ethylperoxyphosphanyloxy]propyl] hydrogen carbonate;3-[4-[2-[1-(2-hydroxyethyl)-2,5-dioxopyrrolidin-3-yl]sulfanylethylperoxy]-3-methoxyphenyl]-4-[1-[3-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)propanoyl]piperidin-4-yl]butanoic acid?
ethane;[2-ethenoxy-3-[2-[[2-methyl-2-(3-methylpentoxy)butanoyl]amino]ethylperoxyphosphanyloxy]propyl] hydrogen carbonate;3-[4-[2-[1-(2-hydroxyethyl)-2,5-dioxopyrrolidin-3-yl]sulfanylethylperoxy]-3-methoxyphenyl]-4-[1-[3-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)propanoyl]piperidin-4-yl]butanoic acid has a molecular weight of 1182.38 g/mol, XLogP of 7.88, 36 rotatable bonds, 5 hydrogen bond donors, and 19 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;[2-ethenoxy-3-[2-[[2-methyl-2-(3-methylpentoxy)butanoyl]amino]ethylperoxyphosphanyloxy]propyl] hydrogen carbonate;3-[4-[2-[1-(2-hydroxyethyl)-2,5-dioxopyrrolidin-3-yl]sulfanylethylperoxy]-3-methoxyphenyl]-4-[1-[3-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)propanoyl]piperidin-4-yl]butanoic acid is sourced from PubChem (CID 143097212), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).