[2-(1-hydroxybutan-2-yloxy)-2-methoxyethyl] N-[3-[2-[3-[2-[2-[3-(3-methylsulfanyl-2,5-dioxopyrrolidin-1-yl)propanoylamino]ethoxy]ethoxy]propanoylamino]ethylamino]-3-oxopropyl]carbamate

C28H49N5O12S — CID 118014282

IUPAC[2-(1-hydroxybutan-2-yloxy)-2-methoxyethyl] N-[3-[2-[3-[2-[2-[3-(3-methylsulfanyl-2,5-dioxopyrrolidin-1-yl)propanoylamino]ethoxy]ethoxy]propanoylamino]ethylamino]-3-oxopropyl]carbamate
SMILESCCC(CO)OC(COC(=O)NCCC(=O)NCCNC(=O)CCOCCOCCNC(=O)CCN1C(=O)CC(SC)C1=O)OC
InChIInChI=1S/C28H49N5O12S/c1-4-20(18-34)45-26(41-2)19-44-28(40)32-8-5-22(35)29-9-10-30-24(37)7-13-42-15-16-43-14-11-31-23(36)6-12-33-25(38)17-21(46-3)27(33)39/h20-21,26,34H,4-19H2,1-3H3,(H,29,35)(H,30,37)(H,31,36)(H,32,40)
InChIKeyWIJMQIBCJRUTIE-UHFFFAOYSA-N
MW679.79 g/mol
LogP-1.48
Rot. Bonds26

About [2-(1-hydroxybutan-2-yloxy)-2-methoxyethyl] N-[3-[2-[3-[2-[2-[3-(3-methylsulfanyl-2,5-dioxopyrrolidin-1-yl)propanoylamino]ethoxy]ethoxy]propanoylamino]ethylamino]-3-oxopropyl]carbamate

[2-(1-hydroxybutan-2-yloxy)-2-methoxyethyl] N-[3-[2-[3-[2-[2-[3-(3-methylsulfanyl-2,5-dioxopyrrolidin-1-yl)propanoylamino]ethoxy]ethoxy]propanoylamino]ethylamino]-3-oxopropyl]carbamate (PubChem CID 118014282) has the molecular formula C28H49N5O12S and a molecular weight of 679.79 g/mol. Its IUPAC name is [2-(1-hydroxybutan-2-yloxy)-2-methoxyethyl] N-[3-[2-[3-[2-[2-[3-(3-methylsulfanyl-2,5-dioxopyrrolidin-1-yl)propanoylamino]ethoxy]ethoxy]propanoylamino]ethylamino]-3-oxopropyl]carbamate.

Molecular Properties

Compound Name[2-(1-hydroxybutan-2-yloxy)-2-methoxyethyl] N-[3-[2-[3-[2-[2-[3-(3-methylsulfanyl-2,5-dioxopyrrolidin-1-yl)propanoylamino]ethoxy]ethoxy]propanoylamino]ethylamino]-3-oxopropyl]carbamate
PubChem CID118014282
Molecular FormulaC28H49N5O12S
Molecular Weight679.79 g/mol
Exact Mass679.31
IUPAC Name[2-(1-hydroxybutan-2-yloxy)-2-methoxyethyl] N-[3-[2-[3-[2-[2-[3-(3-methylsulfanyl-2,5-dioxopyrrolidin-1-yl)propanoylamino]ethoxy]ethoxy]propanoylamino]ethylamino]-3-oxopropyl]carbamate
SMILESCCC(CO)OC(COC(=O)NCCC(=O)NCCNC(=O)CCOCCOCCNC(=O)CCN1C(=O)CC(SC)C1=O)OC
InChIInChI=1S/C28H49N5O12S/c1-4-20(18-34)45-26(41-2)19-44-28(40)32-8-5-22(35)29-9-10-30-24(37)7-13-42-15-16-43-14-11-31-23(36)6-12-33-25(38)17-21(46-3)27(33)39/h20-21,26,34H,4-19H2,1-3H3,(H,29,35)(H,30,37)(H,31,36)(H,32,40)
InChIKeyWIJMQIBCJRUTIE-UHFFFAOYSA-N
XLogP-1.48
TPSA220.16 Ų
H-Bond Donors5
H-Bond Acceptors13
Rotatable Bonds26
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500679.79
LogP ≤ 5-1.48
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

Structural Alerts{'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'}

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Frequently Asked Questions

What is the IUPAC name of [2-(1-hydroxybutan-2-yloxy)-2-methoxyethyl] N-[3-[2-[3-[2-[2-[3-(3-methylsulfanyl-2,5-dioxopyrrolidin-1-yl)propanoylamino]ethoxy]ethoxy]propanoylamino]ethylamino]-3-oxopropyl]carbamate?
The IUPAC name of [2-(1-hydroxybutan-2-yloxy)-2-methoxyethyl] N-[3-[2-[3-[2-[2-[3-(3-methylsulfanyl-2,5-dioxopyrrolidin-1-yl)propanoylamino]ethoxy]ethoxy]propanoylamino]ethylamino]-3-oxopropyl]carbamate (CID 118014282) is [2-(1-hydroxybutan-2-yloxy)-2-methoxyethyl] N-[3-[2-[3-[2-[2-[3-(3-methylsulfanyl-2,5-dioxopyrrolidin-1-yl)propanoylamino]ethoxy]ethoxy]propanoylamino]ethylamino]-3-oxopropyl]carbamate.
What is the SMILES notation for [2-(1-hydroxybutan-2-yloxy)-2-methoxyethyl] N-[3-[2-[3-[2-[2-[3-(3-methylsulfanyl-2,5-dioxopyrrolidin-1-yl)propanoylamino]ethoxy]ethoxy]propanoylamino]ethylamino]-3-oxopropyl]carbamate?
The canonical SMILES for [2-(1-hydroxybutan-2-yloxy)-2-methoxyethyl] N-[3-[2-[3-[2-[2-[3-(3-methylsulfanyl-2,5-dioxopyrrolidin-1-yl)propanoylamino]ethoxy]ethoxy]propanoylamino]ethylamino]-3-oxopropyl]carbamate is CCC(CO)OC(COC(=O)NCCC(=O)NCCNC(=O)CCOCCOCCNC(=O)CCN1C(=O)CC(SC)C1=O)OC.
What is the InChIKey of [2-(1-hydroxybutan-2-yloxy)-2-methoxyethyl] N-[3-[2-[3-[2-[2-[3-(3-methylsulfanyl-2,5-dioxopyrrolidin-1-yl)propanoylamino]ethoxy]ethoxy]propanoylamino]ethylamino]-3-oxopropyl]carbamate?
The InChIKey is WIJMQIBCJRUTIE-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H49N5O12S/c1-4-20(18-34)45-26(41-2)19-44-28(40)32-8-5-22(35)29-9-10-30-24(37)7-13-42-15-16-43-14-11-31-23(36)6-12-33-25(38)17-21(46-3)27(33)39/h20-21,26,34H,4-19H2,1-3H3,(H,29,35)(H,30,37)(H,31,36)(H,32,40).
What are the key properties of [2-(1-hydroxybutan-2-yloxy)-2-methoxyethyl] N-[3-[2-[3-[2-[2-[3-(3-methylsulfanyl-2,5-dioxopyrrolidin-1-yl)propanoylamino]ethoxy]ethoxy]propanoylamino]ethylamino]-3-oxopropyl]carbamate?
[2-(1-hydroxybutan-2-yloxy)-2-methoxyethyl] N-[3-[2-[3-[2-[2-[3-(3-methylsulfanyl-2,5-dioxopyrrolidin-1-yl)propanoylamino]ethoxy]ethoxy]propanoylamino]ethylamino]-3-oxopropyl]carbamate has a molecular weight of 679.79 g/mol, XLogP of -1.48, 26 rotatable bonds, 5 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(1-hydroxybutan-2-yloxy)-2-methoxyethyl] N-[3-[2-[3-[2-[2-[3-(3-methylsulfanyl-2,5-dioxopyrrolidin-1-yl)propanoylamino]ethoxy]ethoxy]propanoylamino]ethylamino]-3-oxopropyl]carbamate is sourced from PubChem (CID 118014282), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).