3-[[2-(1-hydroxybutan-2-yloxy)-2-methoxyethoxy]carbonylamino]propanoic acid;5-[2-(1-hydroxybutan-2-yloxy)-2-methoxyethoxy]-5-oxopentanoic acid;[2-(1-hydroxybutan-2-yloxy)-2-methoxyethyl] N-[3-[2-[3-[2-[2-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]ethoxy]ethoxy]propanoylamino]ethylamino]but-3-enyl]carbamate;bis(2-(2-hydroxy-1-methoxyethoxy)butan-1-ol);methane

C66H126N6O33 — CID 158417192

About 3-[[2-(1-hydroxybutan-2-yloxy)-2-methoxyethoxy]carbonylamino]propanoic acid;5-[2-(1-hydroxybutan-2-yloxy)-2-methoxyethoxy]-5-oxopentanoic acid;[2-(1-hydroxybutan-2-yloxy)-2-methoxyethyl] N-[3-[2-[3-[2-[2-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]ethoxy]ethoxy]propanoylamino]ethylamino]but-3-enyl]carbamate;bis(2-(2-hydroxy-1-methoxyethoxy)butan-1-ol);methane

3-[[2-(1-hydroxybutan-2-yloxy)-2-methoxyethoxy]carbonylamino]propanoic acid;5-[2-(1-hydroxybutan-2-yloxy)-2-methoxyethoxy]-5-oxopentanoic acid;[2-(1-hydroxybutan-2-yloxy)-2-methoxyethyl] N-[3-[2-[3-[2-[2-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]ethoxy]ethoxy]propanoylamino]ethylamino]but-3-enyl]carbamate;bis(2-(2-hydroxy-1-methoxyethoxy)butan-1-ol);methane (PubChem CID 158417192) has the molecular formula C66H126N6O33 and a molecular weight of 1531.74 g/mol. Its IUPAC name is 3-[[2-(1-hydroxybutan-2-yloxy)-2-methoxyethoxy]carbonylamino]propanoic acid;5-[2-(1-hydroxybutan-2-yloxy)-2-methoxyethoxy]-5-oxopentanoic acid;[2-(1-hydroxybutan-2-yloxy)-2-methoxyethyl] N-[3-[2-[3-[2-[2-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]ethoxy]ethoxy]propanoylamino]ethylamino]but-3-enyl]carbamate;bis(2-(2-hydroxy-1-methoxyethoxy)butan-1-ol);methane.

Molecular Properties

• Compound Name: 3-[[2-(1-hydroxybutan-2-yloxy)-2-methoxyethoxy]carbonylamino]propanoic acid;5-[2-(1-hydroxybutan-2-yloxy)-2-methoxyethoxy]-5-oxopentanoic acid;[2-(1-hydroxybutan-2-yloxy)-2-methoxyethyl] N-[3-[2-[3-[2-[2-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]ethoxy]ethoxy]propanoylamino]ethylamino]but-3-enyl]carbamate;bis(2-(2-hydroxy-1-methoxyethoxy)butan-1-ol);methane
• PubChem CID: 158417192
• Molecular Formula: C66H126N6O33
• Molecular Weight: 1531.74 g/mol
• Exact Mass: 1530.84
• IUPAC Name: 3-[[2-(1-hydroxybutan-2-yloxy)-2-methoxyethoxy]carbonylamino]propanoic acid;5-[2-(1-hydroxybutan-2-yloxy)-2-methoxyethoxy]-5-oxopentanoic acid;[2-(1-hydroxybutan-2-yloxy)-2-methoxyethyl] N-[3-[2-[3-[2-[2-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]ethoxy]ethoxy]propanoylamino]ethylamino]but-3-enyl]carbamate;bis(2-(2-hydroxy-1-methoxyethoxy)butan-1-ol);methane
• SMILES: C.C=C(CCNC(=O)OCC(OC)OC(CC)CO)NCCNC(=O)CCOCCOCCNC(=O)CCN1C(=O)C=CC1=O.CCC(CO)OC(CO)OC.CCC(CO)OC(CO)OC.CCC(CO)OC(COC(=O)CCCC(=O)O)OC.CCC(CO)OC(COC(=O)NCCC(=O)O)OC
• InChI: InChI=1S/C28H47N5O11.C12H22O7.C11H21NO7.2C7H16O4.CH4/c1-4-22(19-34)44-27(40-3)20-43-28(39)32-10-7-21(2)29-11-12-30-24(36)9-15-41-17-18-42-16-13-31-23(35)8-14-33-25(37)5-6-26(33)38;1-3-9(7-13)19-12(17-2)8-18-11(16)6-4-5-10(14)15;1-3-8(6-13)19-10(17-2)7-18-11(16)12-5-4-9(14)15;2*1-3-6(4-8)11-7(5-9)10-2;/h5-6,22,27,29,34H,2,4,7-20H2,1,3H3,(H,30,36)(H,31,35)(H,32,39);9,12-13H,3-8H2,1-2H3,(H,14,15);8,10,13H,3-7H2,1-2H3,(H,12,16)(H,14,15);2*6-9H,3-5H2,1-2H3;1H4
• InChIKey: HAASGVTWQXQMNQ-UHFFFAOYSA-N
• XLogP: -0.46
• TPSA: 537.54 Ų
• H-Bond Donors: 14
• H-Bond Acceptors: 32
• Rotatable Bonds: 59
• Heavy Atoms: 105
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1531.74
LogP ≤ 5	-0.46
H-Bond Donors ≤ 5	14
H-Bond Acceptors ≤ 10	32

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-[[2-(1-hydroxybutan-2-yloxy)-2-methoxyethoxy]carbonylamino]propanoic acid;5-[2-(1-hydroxybutan-2-yloxy)-2-methoxyethoxy]-5-oxopentanoic acid;[2-(1-hydroxybutan-2-yloxy)-2-methoxyethyl] N-[3-[2-[3-[2-[2-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]ethoxy]ethoxy]propanoylamino]ethylamino]but-3-enyl]carbamate;bis(2-(2-hydroxy-1-methoxyethoxy)butan-1-ol);methane?

The IUPAC name of 3-[[2-(1-hydroxybutan-2-yloxy)-2-methoxyethoxy]carbonylamino]propanoic acid;5-[2-(1-hydroxybutan-2-yloxy)-2-methoxyethoxy]-5-oxopentanoic acid;[2-(1-hydroxybutan-2-yloxy)-2-methoxyethyl] N-[3-[2-[3-[2-[2-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]ethoxy]ethoxy]propanoylamino]ethylamino]but-3-enyl]carbamate;bis(2-(2-hydroxy-1-methoxyethoxy)butan-1-ol);methane (CID 158417192) is 3-[[2-(1-hydroxybutan-2-yloxy)-2-methoxyethoxy]carbonylamino]propanoic acid;5-[2-(1-hydroxybutan-2-yloxy)-2-methoxyethoxy]-5-oxopentanoic acid;[2-(1-hydroxybutan-2-yloxy)-2-methoxyethyl] N-[3-[2-[3-[2-[2-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]ethoxy]ethoxy]propanoylamino]ethylamino]but-3-enyl]carbamate;bis(2-(2-hydroxy-1-methoxyethoxy)butan-1-ol);methane.

What is the SMILES notation for 3-[[2-(1-hydroxybutan-2-yloxy)-2-methoxyethoxy]carbonylamino]propanoic acid;5-[2-(1-hydroxybutan-2-yloxy)-2-methoxyethoxy]-5-oxopentanoic acid;[2-(1-hydroxybutan-2-yloxy)-2-methoxyethyl] N-[3-[2-[3-[2-[2-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]ethoxy]ethoxy]propanoylamino]ethylamino]but-3-enyl]carbamate;bis(2-(2-hydroxy-1-methoxyethoxy)butan-1-ol);methane?

The canonical SMILES for 3-[[2-(1-hydroxybutan-2-yloxy)-2-methoxyethoxy]carbonylamino]propanoic acid;5-[2-(1-hydroxybutan-2-yloxy)-2-methoxyethoxy]-5-oxopentanoic acid;[2-(1-hydroxybutan-2-yloxy)-2-methoxyethyl] N-[3-[2-[3-[2-[2-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]ethoxy]ethoxy]propanoylamino]ethylamino]but-3-enyl]carbamate;bis(2-(2-hydroxy-1-methoxyethoxy)butan-1-ol);methane is C.C=C(CCNC(=O)OCC(OC)OC(CC)CO)NCCNC(=O)CCOCCOCCNC(=O)CCN1C(=O)C=CC1=O.CCC(CO)OC(CO)OC.CCC(CO)OC(CO)OC.CCC(CO)OC(COC(=O)CCCC(=O)O)OC.CCC(CO)OC(COC(=O)NCCC(=O)O)OC.

What is the InChIKey of 3-[[2-(1-hydroxybutan-2-yloxy)-2-methoxyethoxy]carbonylamino]propanoic acid;5-[2-(1-hydroxybutan-2-yloxy)-2-methoxyethoxy]-5-oxopentanoic acid;[2-(1-hydroxybutan-2-yloxy)-2-methoxyethyl] N-[3-[2-[3-[2-[2-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]ethoxy]ethoxy]propanoylamino]ethylamino]but-3-enyl]carbamate;bis(2-(2-hydroxy-1-methoxyethoxy)butan-1-ol);methane?

The InChIKey is HAASGVTWQXQMNQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H47N5O11.C12H22O7.C11H21NO7.2C7H16O4.CH4/c1-4-22(19-34)44-27(40-3)20-43-28(39)32-10-7-21(2)29-11-12-30-24(36)9-15-41-17-18-42-16-13-31-23(35)8-14-33-25(37)5-6-26(33)38;1-3-9(7-13)19-12(17-2)8-18-11(16)6-4-5-10(14)15;1-3-8(6-13)19-10(17-2)7-18-11(16)12-5-4-9(14)15;2*1-3-6(4-8)11-7(5-9)10-2;/h5-6,22,27,29,34H,2,4,7-20H2,1,3H3,(H,30,36)(H,31,35)(H,32,39);9,12-13H,3-8H2,1-2H3,(H,14,15);8,10,13H,3-7H2,1-2H3,(H,12,16)(H,14,15);2*6-9H,3-5H2,1-2H3;1H4.

What are the key properties of 3-[[2-(1-hydroxybutan-2-yloxy)-2-methoxyethoxy]carbonylamino]propanoic acid;5-[2-(1-hydroxybutan-2-yloxy)-2-methoxyethoxy]-5-oxopentanoic acid;[2-(1-hydroxybutan-2-yloxy)-2-methoxyethyl] N-[3-[2-[3-[2-[2-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]ethoxy]ethoxy]propanoylamino]ethylamino]but-3-enyl]carbamate;bis(2-(2-hydroxy-1-methoxyethoxy)butan-1-ol);methane?

3-[[2-(1-hydroxybutan-2-yloxy)-2-methoxyethoxy]carbonylamino]propanoic acid;5-[2-(1-hydroxybutan-2-yloxy)-2-methoxyethoxy]-5-oxopentanoic acid;[2-(1-hydroxybutan-2-yloxy)-2-methoxyethyl] N-[3-[2-[3-[2-[2-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]ethoxy]ethoxy]propanoylamino]ethylamino]but-3-enyl]carbamate;bis(2-(2-hydroxy-1-methoxyethoxy)butan-1-ol);methane has a molecular weight of 1531.74 g/mol, XLogP of -0.46, 59 rotatable bonds, 14 hydrogen bond donors, and 32 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[[2-(1-hydroxybutan-2-yloxy)-2-methoxyethoxy]carbonylamino]propanoic acid;5-[2-(1-hydroxybutan-2-yloxy)-2-methoxyethoxy]-5-oxopentanoic acid;[2-(1-hydroxybutan-2-yloxy)-2-methoxyethyl] N-[3-[2-[3-[2-[2-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]ethoxy]ethoxy]propanoylamino]ethylamino]but-3-enyl]carbamate;bis(2-(2-hydroxy-1-methoxyethoxy)butan-1-ol);methane is sourced from PubChem (CID 158417192), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).