5-[[1,3-bis[3-[(2-methylpropan-2-yl)oxy]-3-oxopropoxy]-2-[[3-[(2-methylpropan-2-yl)oxy]-3-oxopropoxy]methyl]propan-2-yl]amino]-5-oxopentanoic acid;tert-butyl 3-[2-amino-3-[3-[(2-methylpropan-2-yl)oxy]-3-oxopropoxy]-2-[[3-[(2-methylpropan-2-yl)oxy]-3-oxopropoxy]methyl]propoxy]propanoate;deuterio(fluoro)methane;methane;oxane-2,6-dione

C62H113FN2O24 — CID 162249520

About 5-[[1,3-bis[3-[(2-methylpropan-2-yl)oxy]-3-oxopropoxy]-2-[[3-[(2-methylpropan-2-yl)oxy]-3-oxopropoxy]methyl]propan-2-yl]amino]-5-oxopentanoic acid;tert-butyl 3-[2-amino-3-[3-[(2-methylpropan-2-yl)oxy]-3-oxopropoxy]-2-[[3-[(2-methylpropan-2-yl)oxy]-3-oxopropoxy]methyl]propoxy]propanoate;deuterio(fluoro)methane;methane;oxane-2,6-dione

5-[[1,3-bis[3-[(2-methylpropan-2-yl)oxy]-3-oxopropoxy]-2-[[3-[(2-methylpropan-2-yl)oxy]-3-oxopropoxy]methyl]propan-2-yl]amino]-5-oxopentanoic acid;tert-butyl 3-[2-amino-3-[3-[(2-methylpropan-2-yl)oxy]-3-oxopropoxy]-2-[[3-[(2-methylpropan-2-yl)oxy]-3-oxopropoxy]methyl]propoxy]propanoate;deuterio(fluoro)methane;methane;oxane-2,6-dione (PubChem CID 162249520) has the molecular formula C62H113FN2O24 and a molecular weight of 1290.58 g/mol. Its IUPAC name is 5-[[1,3-bis[3-[(2-methylpropan-2-yl)oxy]-3-oxopropoxy]-2-[[3-[(2-methylpropan-2-yl)oxy]-3-oxopropoxy]methyl]propan-2-yl]amino]-5-oxopentanoic acid;tert-butyl 3-[2-amino-3-[3-[(2-methylpropan-2-yl)oxy]-3-oxopropoxy]-2-[[3-[(2-methylpropan-2-yl)oxy]-3-oxopropoxy]methyl]propoxy]propanoate;deuterio(fluoro)methane;methane;oxane-2,6-dione.

Molecular Properties

• Compound Name: 5-[[1,3-bis[3-[(2-methylpropan-2-yl)oxy]-3-oxopropoxy]-2-[[3-[(2-methylpropan-2-yl)oxy]-3-oxopropoxy]methyl]propan-2-yl]amino]-5-oxopentanoic acid;tert-butyl 3-[2-amino-3-[3-[(2-methylpropan-2-yl)oxy]-3-oxopropoxy]-2-[[3-[(2-methylpropan-2-yl)oxy]-3-oxopropoxy]methyl]propoxy]propanoate;deuterio(fluoro)methane;methane;oxane-2,6-dione
• PubChem CID: 162249520
• Molecular Formula: C62H113FN2O24
• Molecular Weight: 1290.58 g/mol
• Exact Mass: 1289.77
• IUPAC Name: 5-[[1,3-bis[3-[(2-methylpropan-2-yl)oxy]-3-oxopropoxy]-2-[[3-[(2-methylpropan-2-yl)oxy]-3-oxopropoxy]methyl]propan-2-yl]amino]-5-oxopentanoic acid;tert-butyl 3-[2-amino-3-[3-[(2-methylpropan-2-yl)oxy]-3-oxopropoxy]-2-[[3-[(2-methylpropan-2-yl)oxy]-3-oxopropoxy]methyl]propoxy]propanoate;deuterio(fluoro)methane;methane;oxane-2,6-dione
• SMILES: C.CC(C)(C)OC(=O)CCOCC(COCCC(=O)OC(C)(C)C)(COCCC(=O)OC(C)(C)C)NC(=O)CCCC(=O)O.CC(C)(C)OC(=O)CCOCC(N)(COCCC(=O)OC(C)(C)C)COCCC(=O)OC(C)(C)C.O=C1CCCC(=O)O1.[2H]CF
• InChI: InChI=1S/C30H53NO12.C25H47NO9.C5H6O3.CH3F.CH4/c1-27(2,3)41-24(35)13-16-38-19-30(31-22(32)11-10-12-23(33)34,20-39-17-14-25(36)42-28(4,5)6)21-40-18-15-26(37)43-29(7,8)9;1-22(2,3)33-19(27)10-13-30-16-25(26,17-31-14-11-20(28)34-23(4,5)6)18-32-15-12-21(29)35-24(7,8)9;6-4-2-1-3-5(7)8-4;1-2;/h10-21H2,1-9H3,(H,31,32)(H,33,34);10-18,26H2,1-9H3;1-3H2;1H3;1H4/i;;;1D
• InChIKey: ZXUKLVRXONMYJA-JLMMQWLNSA-N
• XLogP: 7.73
• TPSA: 348.97 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 24
• Rotatable Bonds: 35
• Heavy Atoms: 89
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1290.58
LogP ≤ 5	7.73
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	24

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 5-[[1,3-bis[3-[(2-methylpropan-2-yl)oxy]-3-oxopropoxy]-2-[[3-[(2-methylpropan-2-yl)oxy]-3-oxopropoxy]methyl]propan-2-yl]amino]-5-oxopentanoic acid;tert-butyl 3-[2-amino-3-[3-[(2-methylpropan-2-yl)oxy]-3-oxopropoxy]-2-[[3-[(2-methylpropan-2-yl)oxy]-3-oxopropoxy]methyl]propoxy]propanoate;deuterio(fluoro)methane;methane;oxane-2,6-dione?

The IUPAC name of 5-[[1,3-bis[3-[(2-methylpropan-2-yl)oxy]-3-oxopropoxy]-2-[[3-[(2-methylpropan-2-yl)oxy]-3-oxopropoxy]methyl]propan-2-yl]amino]-5-oxopentanoic acid;tert-butyl 3-[2-amino-3-[3-[(2-methylpropan-2-yl)oxy]-3-oxopropoxy]-2-[[3-[(2-methylpropan-2-yl)oxy]-3-oxopropoxy]methyl]propoxy]propanoate;deuterio(fluoro)methane;methane;oxane-2,6-dione (CID 162249520) is 5-[[1,3-bis[3-[(2-methylpropan-2-yl)oxy]-3-oxopropoxy]-2-[[3-[(2-methylpropan-2-yl)oxy]-3-oxopropoxy]methyl]propan-2-yl]amino]-5-oxopentanoic acid;tert-butyl 3-[2-amino-3-[3-[(2-methylpropan-2-yl)oxy]-3-oxopropoxy]-2-[[3-[(2-methylpropan-2-yl)oxy]-3-oxopropoxy]methyl]propoxy]propanoate;deuterio(fluoro)methane;methane;oxane-2,6-dione.

What is the SMILES notation for 5-[[1,3-bis[3-[(2-methylpropan-2-yl)oxy]-3-oxopropoxy]-2-[[3-[(2-methylpropan-2-yl)oxy]-3-oxopropoxy]methyl]propan-2-yl]amino]-5-oxopentanoic acid;tert-butyl 3-[2-amino-3-[3-[(2-methylpropan-2-yl)oxy]-3-oxopropoxy]-2-[[3-[(2-methylpropan-2-yl)oxy]-3-oxopropoxy]methyl]propoxy]propanoate;deuterio(fluoro)methane;methane;oxane-2,6-dione?

The canonical SMILES for 5-[[1,3-bis[3-[(2-methylpropan-2-yl)oxy]-3-oxopropoxy]-2-[[3-[(2-methylpropan-2-yl)oxy]-3-oxopropoxy]methyl]propan-2-yl]amino]-5-oxopentanoic acid;tert-butyl 3-[2-amino-3-[3-[(2-methylpropan-2-yl)oxy]-3-oxopropoxy]-2-[[3-[(2-methylpropan-2-yl)oxy]-3-oxopropoxy]methyl]propoxy]propanoate;deuterio(fluoro)methane;methane;oxane-2,6-dione is C.CC(C)(C)OC(=O)CCOCC(COCCC(=O)OC(C)(C)C)(COCCC(=O)OC(C)(C)C)NC(=O)CCCC(=O)O.CC(C)(C)OC(=O)CCOCC(N)(COCCC(=O)OC(C)(C)C)COCCC(=O)OC(C)(C)C.O=C1CCCC(=O)O1.[2H]CF.

What is the InChIKey of 5-[[1,3-bis[3-[(2-methylpropan-2-yl)oxy]-3-oxopropoxy]-2-[[3-[(2-methylpropan-2-yl)oxy]-3-oxopropoxy]methyl]propan-2-yl]amino]-5-oxopentanoic acid;tert-butyl 3-[2-amino-3-[3-[(2-methylpropan-2-yl)oxy]-3-oxopropoxy]-2-[[3-[(2-methylpropan-2-yl)oxy]-3-oxopropoxy]methyl]propoxy]propanoate;deuterio(fluoro)methane;methane;oxane-2,6-dione?

The InChIKey is ZXUKLVRXONMYJA-JLMMQWLNSA-N. The full InChI is InChI=1S/C30H53NO12.C25H47NO9.C5H6O3.CH3F.CH4/c1-27(2,3)41-24(35)13-16-38-19-30(31-22(32)11-10-12-23(33)34,20-39-17-14-25(36)42-28(4,5)6)21-40-18-15-26(37)43-29(7,8)9;1-22(2,3)33-19(27)10-13-30-16-25(26,17-31-14-11-20(28)34-23(4,5)6)18-32-15-12-21(29)35-24(7,8)9;6-4-2-1-3-5(7)8-4;1-2;/h10-21H2,1-9H3,(H,31,32)(H,33,34);10-18,26H2,1-9H3;1-3H2;1H3;1H4/i;;;1D;.

What are the key properties of 5-[[1,3-bis[3-[(2-methylpropan-2-yl)oxy]-3-oxopropoxy]-2-[[3-[(2-methylpropan-2-yl)oxy]-3-oxopropoxy]methyl]propan-2-yl]amino]-5-oxopentanoic acid;tert-butyl 3-[2-amino-3-[3-[(2-methylpropan-2-yl)oxy]-3-oxopropoxy]-2-[[3-[(2-methylpropan-2-yl)oxy]-3-oxopropoxy]methyl]propoxy]propanoate;deuterio(fluoro)methane;methane;oxane-2,6-dione?

5-[[1,3-bis[3-[(2-methylpropan-2-yl)oxy]-3-oxopropoxy]-2-[[3-[(2-methylpropan-2-yl)oxy]-3-oxopropoxy]methyl]propan-2-yl]amino]-5-oxopentanoic acid;tert-butyl 3-[2-amino-3-[3-[(2-methylpropan-2-yl)oxy]-3-oxopropoxy]-2-[[3-[(2-methylpropan-2-yl)oxy]-3-oxopropoxy]methyl]propoxy]propanoate;deuterio(fluoro)methane;methane;oxane-2,6-dione has a molecular weight of 1290.58 g/mol, XLogP of 7.73, 35 rotatable bonds, 3 hydrogen bond donors, and 24 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[[1,3-bis[3-[(2-methylpropan-2-yl)oxy]-3-oxopropoxy]-2-[[3-[(2-methylpropan-2-yl)oxy]-3-oxopropoxy]methyl]propan-2-yl]amino]-5-oxopentanoic acid;tert-butyl 3-[2-amino-3-[3-[(2-methylpropan-2-yl)oxy]-3-oxopropoxy]-2-[[3-[(2-methylpropan-2-yl)oxy]-3-oxopropoxy]methyl]propoxy]propanoate;deuterio(fluoro)methane;methane;oxane-2,6-dione is sourced from PubChem (CID 162249520), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).