methane;methyl 6-[[5-[[1-[2-[2-(2-methylprop-2-enoxy)ethoxy]ethylamino]-1,7-dioxo-4-[3-oxo-3-[2-(2-prop-2-ynoxyethoxy)ethylamino]propyl]-7-[2-(2-prop-2-ynoxyethoxy)ethylamino]heptan-4-yl]amino]-5-oxopentanoyl]amino]hexyl hydrogen phosphate;molecular hydrogen;propane

C52H114N5O15P — CID 177246032

About methane;methyl 6-[[5-[[1-[2-[2-(2-methylprop-2-enoxy)ethoxy]ethylamino]-1,7-dioxo-4-[3-oxo-3-[2-(2-prop-2-ynoxyethoxy)ethylamino]propyl]-7-[2-(2-prop-2-ynoxyethoxy)ethylamino]heptan-4-yl]amino]-5-oxopentanoyl]amino]hexyl hydrogen phosphate;molecular hydrogen;propane

methane;methyl 6-[[5-[[1-[2-[2-(2-methylprop-2-enoxy)ethoxy]ethylamino]-1,7-dioxo-4-[3-oxo-3-[2-(2-prop-2-ynoxyethoxy)ethylamino]propyl]-7-[2-(2-prop-2-ynoxyethoxy)ethylamino]heptan-4-yl]amino]-5-oxopentanoyl]amino]hexyl hydrogen phosphate;molecular hydrogen;propane (PubChem CID 177246032) has the molecular formula C52H114N5O15P and a molecular weight of 1080.48 g/mol. Its IUPAC name is methane;methyl 6-[[5-[[1-[2-[2-(2-methylprop-2-enoxy)ethoxy]ethylamino]-1,7-dioxo-4-[3-oxo-3-[2-(2-prop-2-ynoxyethoxy)ethylamino]propyl]-7-[2-(2-prop-2-ynoxyethoxy)ethylamino]heptan-4-yl]amino]-5-oxopentanoyl]amino]hexyl hydrogen phosphate;molecular hydrogen;propane.

Molecular Properties

• Compound Name: methane;methyl 6-[[5-[[1-[2-[2-(2-methylprop-2-enoxy)ethoxy]ethylamino]-1,7-dioxo-4-[3-oxo-3-[2-(2-prop-2-ynoxyethoxy)ethylamino]propyl]-7-[2-(2-prop-2-ynoxyethoxy)ethylamino]heptan-4-yl]amino]-5-oxopentanoyl]amino]hexyl hydrogen phosphate;molecular hydrogen;propane
• PubChem CID: 177246032
• Molecular Formula: C52H114N5O15P
• Molecular Weight: 1080.48 g/mol
• Exact Mass: 1079.80
• IUPAC Name: methane;methyl 6-[[5-[[1-[2-[2-(2-methylprop-2-enoxy)ethoxy]ethylamino]-1,7-dioxo-4-[3-oxo-3-[2-(2-prop-2-ynoxyethoxy)ethylamino]propyl]-7-[2-(2-prop-2-ynoxyethoxy)ethylamino]heptan-4-yl]amino]-5-oxopentanoyl]amino]hexyl hydrogen phosphate;molecular hydrogen;propane
• SMILES: C.C.C.C.C.C#CCOCCOCCNC(=O)CCC(CCC(=O)NCCOCCOCC#C)(CCC(=O)NCCOCCOCC(=C)C)NC(=O)CCCC(=O)NCCCCCCOP(=O)(O)OC.CCC.[H][H].[H][H].[H][H].[H][H].[H][H]
• InChI: InChI=1S/C44H76N5O15P.C3H8.5CH4.5H2/c1-6-25-58-31-33-60-28-22-46-40(51)15-18-44(19-16-41(52)47-23-29-61-34-32-59-26-7-2,20-17-42(53)48-24-30-62-35-36-63-37-38(3)4)49-43(54)14-12-13-39(50)45-21-10-8-9-11-27-64-65(55,56)57-5;1-3-2;;;;;;;;;;/h1-2H,3,8-37H2,4-5H3,(H,45,50)(H,46,51)(H,47,52)(H,48,53)(H,49,54)(H,55,56);3H2,1-2H3;5*1H4;5*1H
• InChIKey: UABNOQUIKZYWKJ-UHFFFAOYSA-N
• XLogP: 7.91
• TPSA: 256.64 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 14
• Rotatable Bonds: 45
• Heavy Atoms: 73
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1080.48
LogP ≤ 5	7.91
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	14

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of methane;methyl 6-[[5-[[1-[2-[2-(2-methylprop-2-enoxy)ethoxy]ethylamino]-1,7-dioxo-4-[3-oxo-3-[2-(2-prop-2-ynoxyethoxy)ethylamino]propyl]-7-[2-(2-prop-2-ynoxyethoxy)ethylamino]heptan-4-yl]amino]-5-oxopentanoyl]amino]hexyl hydrogen phosphate;molecular hydrogen;propane?

The IUPAC name of methane;methyl 6-[[5-[[1-[2-[2-(2-methylprop-2-enoxy)ethoxy]ethylamino]-1,7-dioxo-4-[3-oxo-3-[2-(2-prop-2-ynoxyethoxy)ethylamino]propyl]-7-[2-(2-prop-2-ynoxyethoxy)ethylamino]heptan-4-yl]amino]-5-oxopentanoyl]amino]hexyl hydrogen phosphate;molecular hydrogen;propane (CID 177246032) is methane;methyl 6-[[5-[[1-[2-[2-(2-methylprop-2-enoxy)ethoxy]ethylamino]-1,7-dioxo-4-[3-oxo-3-[2-(2-prop-2-ynoxyethoxy)ethylamino]propyl]-7-[2-(2-prop-2-ynoxyethoxy)ethylamino]heptan-4-yl]amino]-5-oxopentanoyl]amino]hexyl hydrogen phosphate;molecular hydrogen;propane.

What is the SMILES notation for methane;methyl 6-[[5-[[1-[2-[2-(2-methylprop-2-enoxy)ethoxy]ethylamino]-1,7-dioxo-4-[3-oxo-3-[2-(2-prop-2-ynoxyethoxy)ethylamino]propyl]-7-[2-(2-prop-2-ynoxyethoxy)ethylamino]heptan-4-yl]amino]-5-oxopentanoyl]amino]hexyl hydrogen phosphate;molecular hydrogen;propane?

The canonical SMILES for methane;methyl 6-[[5-[[1-[2-[2-(2-methylprop-2-enoxy)ethoxy]ethylamino]-1,7-dioxo-4-[3-oxo-3-[2-(2-prop-2-ynoxyethoxy)ethylamino]propyl]-7-[2-(2-prop-2-ynoxyethoxy)ethylamino]heptan-4-yl]amino]-5-oxopentanoyl]amino]hexyl hydrogen phosphate;molecular hydrogen;propane is C.C.C.C.C.C#CCOCCOCCNC(=O)CCC(CCC(=O)NCCOCCOCC#C)(CCC(=O)NCCOCCOCC(=C)C)NC(=O)CCCC(=O)NCCCCCCOP(=O)(O)OC.CCC.[H][H].[H][H].[H][H].[H][H].[H][H].

What is the InChIKey of methane;methyl 6-[[5-[[1-[2-[2-(2-methylprop-2-enoxy)ethoxy]ethylamino]-1,7-dioxo-4-[3-oxo-3-[2-(2-prop-2-ynoxyethoxy)ethylamino]propyl]-7-[2-(2-prop-2-ynoxyethoxy)ethylamino]heptan-4-yl]amino]-5-oxopentanoyl]amino]hexyl hydrogen phosphate;molecular hydrogen;propane?

The InChIKey is UABNOQUIKZYWKJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C44H76N5O15P.C3H8.5CH4.5H2/c1-6-25-58-31-33-60-28-22-46-40(51)15-18-44(19-16-41(52)47-23-29-61-34-32-59-26-7-2,20-17-42(53)48-24-30-62-35-36-63-37-38(3)4)49-43(54)14-12-13-39(50)45-21-10-8-9-11-27-64-65(55,56)57-5;1-3-2;;;;;;;;;;/h1-2H,3,8-37H2,4-5H3,(H,45,50)(H,46,51)(H,47,52)(H,48,53)(H,49,54)(H,55,56);3H2,1-2H3;5*1H4;5*1H.

What are the key properties of methane;methyl 6-[[5-[[1-[2-[2-(2-methylprop-2-enoxy)ethoxy]ethylamino]-1,7-dioxo-4-[3-oxo-3-[2-(2-prop-2-ynoxyethoxy)ethylamino]propyl]-7-[2-(2-prop-2-ynoxyethoxy)ethylamino]heptan-4-yl]amino]-5-oxopentanoyl]amino]hexyl hydrogen phosphate;molecular hydrogen;propane?

methane;methyl 6-[[5-[[1-[2-[2-(2-methylprop-2-enoxy)ethoxy]ethylamino]-1,7-dioxo-4-[3-oxo-3-[2-(2-prop-2-ynoxyethoxy)ethylamino]propyl]-7-[2-(2-prop-2-ynoxyethoxy)ethylamino]heptan-4-yl]amino]-5-oxopentanoyl]amino]hexyl hydrogen phosphate;molecular hydrogen;propane has a molecular weight of 1080.48 g/mol, XLogP of 7.91, 45 rotatable bonds, 6 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for methane;methyl 6-[[5-[[1-[2-[2-(2-methylprop-2-enoxy)ethoxy]ethylamino]-1,7-dioxo-4-[3-oxo-3-[2-(2-prop-2-ynoxyethoxy)ethylamino]propyl]-7-[2-(2-prop-2-ynoxyethoxy)ethylamino]heptan-4-yl]amino]-5-oxopentanoyl]amino]hexyl hydrogen phosphate;molecular hydrogen;propane is sourced from PubChem (CID 177246032), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).