[(2R)-3-[(6-butoxy-6-oxohexyl)amino]-2-(1-methylpyrrolidin-2-yl)-3-oxopropyl] benzoate

C25H38N2O5 — CID 70940415

IUPAC[(2R)-3-[(6-butoxy-6-oxohexyl)amino]-2-(1-methylpyrrolidin-2-yl)-3-oxopropyl] benzoate
SMILESCCCCOC(=O)CCCCCNC(=O)[C@@H](COC(=O)c1ccccc1)C1CCCN1C
InChIInChI=1S/C25H38N2O5/c1-3-4-18-31-23(28)15-9-6-10-16-26-24(29)21(22-14-11-17-27(22)2)19-32-25(30)20-12-7-5-8-13-20/h5,7-8,12-13,21-22H,3-4,6,9-11,14-19H2,1-2H3,(H,26,29)/t21-,22?/m0/s1
InChIKeyNOHPOVDDJSHNAC-HMTLIYDFSA-N
MW446.59 g/mol
LogP3.57
Rot. Bonds14

About [(2R)-3-[(6-butoxy-6-oxohexyl)amino]-2-(1-methylpyrrolidin-2-yl)-3-oxopropyl] benzoate

[(2R)-3-[(6-butoxy-6-oxohexyl)amino]-2-(1-methylpyrrolidin-2-yl)-3-oxopropyl] benzoate (PubChem CID 70940415) has the molecular formula C25H38N2O5 and a molecular weight of 446.59 g/mol. Its IUPAC name is [(2R)-3-[(6-butoxy-6-oxohexyl)amino]-2-(1-methylpyrrolidin-2-yl)-3-oxopropyl] benzoate.

Molecular Properties

Compound Name[(2R)-3-[(6-butoxy-6-oxohexyl)amino]-2-(1-methylpyrrolidin-2-yl)-3-oxopropyl] benzoate
PubChem CID70940415
Molecular FormulaC25H38N2O5
Molecular Weight446.59 g/mol
Exact Mass446.28
IUPAC Name[(2R)-3-[(6-butoxy-6-oxohexyl)amino]-2-(1-methylpyrrolidin-2-yl)-3-oxopropyl] benzoate
SMILESCCCCOC(=O)CCCCCNC(=O)[C@@H](COC(=O)c1ccccc1)C1CCCN1C
InChIInChI=1S/C25H38N2O5/c1-3-4-18-31-23(28)15-9-6-10-16-26-24(29)21(22-14-11-17-27(22)2)19-32-25(30)20-12-7-5-8-13-20/h5,7-8,12-13,21-22H,3-4,6,9-11,14-19H2,1-2H3,(H,26,29)/t21-,22?/m0/s1
InChIKeyNOHPOVDDJSHNAC-HMTLIYDFSA-N
XLogP3.57
TPSA84.94 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds14
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.59
LogP ≤ 53.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [(2R)-3-[(6-butoxy-6-oxohexyl)amino]-2-(1-methylpyrrolidin-2-yl)-3-oxopropyl] benzoate?
The IUPAC name of [(2R)-3-[(6-butoxy-6-oxohexyl)amino]-2-(1-methylpyrrolidin-2-yl)-3-oxopropyl] benzoate (CID 70940415) is [(2R)-3-[(6-butoxy-6-oxohexyl)amino]-2-(1-methylpyrrolidin-2-yl)-3-oxopropyl] benzoate.
What is the SMILES notation for [(2R)-3-[(6-butoxy-6-oxohexyl)amino]-2-(1-methylpyrrolidin-2-yl)-3-oxopropyl] benzoate?
The canonical SMILES for [(2R)-3-[(6-butoxy-6-oxohexyl)amino]-2-(1-methylpyrrolidin-2-yl)-3-oxopropyl] benzoate is CCCCOC(=O)CCCCCNC(=O)[C@@H](COC(=O)c1ccccc1)C1CCCN1C.
What is the InChIKey of [(2R)-3-[(6-butoxy-6-oxohexyl)amino]-2-(1-methylpyrrolidin-2-yl)-3-oxopropyl] benzoate?
The InChIKey is NOHPOVDDJSHNAC-HMTLIYDFSA-N. The full InChI is InChI=1S/C25H38N2O5/c1-3-4-18-31-23(28)15-9-6-10-16-26-24(29)21(22-14-11-17-27(22)2)19-32-25(30)20-12-7-5-8-13-20/h5,7-8,12-13,21-22H,3-4,6,9-11,14-19H2,1-2H3,(H,26,29)/t21-,22?/m0/s1.
What are the key properties of [(2R)-3-[(6-butoxy-6-oxohexyl)amino]-2-(1-methylpyrrolidin-2-yl)-3-oxopropyl] benzoate?
[(2R)-3-[(6-butoxy-6-oxohexyl)amino]-2-(1-methylpyrrolidin-2-yl)-3-oxopropyl] benzoate has a molecular weight of 446.59 g/mol, XLogP of 3.57, 14 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R)-3-[(6-butoxy-6-oxohexyl)amino]-2-(1-methylpyrrolidin-2-yl)-3-oxopropyl] benzoate is sourced from PubChem (CID 70940415), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).