[2-(1-hydroxybutan-2-yloxy)-2-methoxyethyl] 5-[2-[2,5-dioxo-1-[(4-propanoylcyclohexyl)methyl]pyrrolidin-3-yl]sulfanylethylamino]-5-oxopentanoate

C28H46N2O9S — CID 146730664

About [2-(1-hydroxybutan-2-yloxy)-2-methoxyethyl] 5-[2-[2,5-dioxo-1-[(4-propanoylcyclohexyl)methyl]pyrrolidin-3-yl]sulfanylethylamino]-5-oxopentanoate

[2-(1-hydroxybutan-2-yloxy)-2-methoxyethyl] 5-[2-[2,5-dioxo-1-[(4-propanoylcyclohexyl)methyl]pyrrolidin-3-yl]sulfanylethylamino]-5-oxopentanoate (PubChem CID 146730664) has the molecular formula C28H46N2O9S and a molecular weight of 586.75 g/mol. Its IUPAC name is [2-(1-hydroxybutan-2-yloxy)-2-methoxyethyl] 5-[2-[2,5-dioxo-1-[(4-propanoylcyclohexyl)methyl]pyrrolidin-3-yl]sulfanylethylamino]-5-oxopentanoate.

Molecular Properties

• Compound Name: [2-(1-hydroxybutan-2-yloxy)-2-methoxyethyl] 5-[2-[2,5-dioxo-1-[(4-propanoylcyclohexyl)methyl]pyrrolidin-3-yl]sulfanylethylamino]-5-oxopentanoate
• PubChem CID: 146730664
• Molecular Formula: C28H46N2O9S
• Molecular Weight: 586.75 g/mol
• Exact Mass: 586.29
• IUPAC Name: [2-(1-hydroxybutan-2-yloxy)-2-methoxyethyl] 5-[2-[2,5-dioxo-1-[(4-propanoylcyclohexyl)methyl]pyrrolidin-3-yl]sulfanylethylamino]-5-oxopentanoate
• SMILES: CCC(=O)C1CCC(CN2C(=O)CC(SCCNC(=O)CCCC(=O)OCC(OC)OC(CC)CO)C2=O)CC1
• InChI: InChI=1S/C28H46N2O9S/c1-4-21(17-31)39-27(37-3)18-38-26(35)8-6-7-24(33)29-13-14-40-23-15-25(34)30(28(23)36)16-19-9-11-20(12-10-19)22(32)5-2/h19-21,23,27,31H,4-18H2,1-3H3,(H,29,33)
• InChIKey: RHLJDTSARFVEFJ-UHFFFAOYSA-N
• XLogP: 2.22
• TPSA: 148.54 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 19
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	586.75
LogP ≤ 5	2.22
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

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'}

Frequently Asked Questions

What is the IUPAC name of [2-(1-hydroxybutan-2-yloxy)-2-methoxyethyl] 5-[2-[2,5-dioxo-1-[(4-propanoylcyclohexyl)methyl]pyrrolidin-3-yl]sulfanylethylamino]-5-oxopentanoate?

The IUPAC name of [2-(1-hydroxybutan-2-yloxy)-2-methoxyethyl] 5-[2-[2,5-dioxo-1-[(4-propanoylcyclohexyl)methyl]pyrrolidin-3-yl]sulfanylethylamino]-5-oxopentanoate (CID 146730664) is [2-(1-hydroxybutan-2-yloxy)-2-methoxyethyl] 5-[2-[2,5-dioxo-1-[(4-propanoylcyclohexyl)methyl]pyrrolidin-3-yl]sulfanylethylamino]-5-oxopentanoate.

What is the SMILES notation for [2-(1-hydroxybutan-2-yloxy)-2-methoxyethyl] 5-[2-[2,5-dioxo-1-[(4-propanoylcyclohexyl)methyl]pyrrolidin-3-yl]sulfanylethylamino]-5-oxopentanoate?

The canonical SMILES for [2-(1-hydroxybutan-2-yloxy)-2-methoxyethyl] 5-[2-[2,5-dioxo-1-[(4-propanoylcyclohexyl)methyl]pyrrolidin-3-yl]sulfanylethylamino]-5-oxopentanoate is CCC(=O)C1CCC(CN2C(=O)CC(SCCNC(=O)CCCC(=O)OCC(OC)OC(CC)CO)C2=O)CC1.

What is the InChIKey of [2-(1-hydroxybutan-2-yloxy)-2-methoxyethyl] 5-[2-[2,5-dioxo-1-[(4-propanoylcyclohexyl)methyl]pyrrolidin-3-yl]sulfanylethylamino]-5-oxopentanoate?

The InChIKey is RHLJDTSARFVEFJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H46N2O9S/c1-4-21(17-31)39-27(37-3)18-38-26(35)8-6-7-24(33)29-13-14-40-23-15-25(34)30(28(23)36)16-19-9-11-20(12-10-19)22(32)5-2/h19-21,23,27,31H,4-18H2,1-3H3,(H,29,33).

What are the key properties of [2-(1-hydroxybutan-2-yloxy)-2-methoxyethyl] 5-[2-[2,5-dioxo-1-[(4-propanoylcyclohexyl)methyl]pyrrolidin-3-yl]sulfanylethylamino]-5-oxopentanoate?

[2-(1-hydroxybutan-2-yloxy)-2-methoxyethyl] 5-[2-[2,5-dioxo-1-[(4-propanoylcyclohexyl)methyl]pyrrolidin-3-yl]sulfanylethylamino]-5-oxopentanoate has a molecular weight of 586.75 g/mol, XLogP of 2.22, 19 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for [2-(1-hydroxybutan-2-yloxy)-2-methoxyethyl] 5-[2-[2,5-dioxo-1-[(4-propanoylcyclohexyl)methyl]pyrrolidin-3-yl]sulfanylethylamino]-5-oxopentanoate is sourced from PubChem (CID 146730664), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).