undecyl 2-[2-[(2R)-2-[(heptylamino)methyl]-5-oxopyrrolidin-1-yl]ethylsulfanyl]-1,3-thiazole-4-carboxylate

C29H51N3O3S2 — CID 11649716

IUPACundecyl 2-[2-[(2R)-2-[(heptylamino)methyl]-5-oxopyrrolidin-1-yl]ethylsulfanyl]-1,3-thiazole-4-carboxylate
SMILESCCCCCCCCCCCOC(=O)c1csc(SCCN2C(=O)CC[C@@H]2CNCCCCCCC)n1
InChIInChI=1S/C29H51N3O3S2/c1-3-5-7-9-10-11-12-14-16-21-35-28(34)26-24-37-29(31-26)36-22-20-32-25(17-18-27(32)33)23-30-19-15-13-8-6-4-2/h24-25,30H,3-23H2,1-2H3/t25-/m1/s1
InChIKeyFYSOJUMQOXLOMM-RUZDIDTESA-N
MW553.88 g/mol
LogP7.47
Rot. Bonds23

About undecyl 2-[2-[(2R)-2-[(heptylamino)methyl]-5-oxopyrrolidin-1-yl]ethylsulfanyl]-1,3-thiazole-4-carboxylate

undecyl 2-[2-[(2R)-2-[(heptylamino)methyl]-5-oxopyrrolidin-1-yl]ethylsulfanyl]-1,3-thiazole-4-carboxylate (PubChem CID 11649716) has the molecular formula C29H51N3O3S2 and a molecular weight of 553.88 g/mol. Its IUPAC name is undecyl 2-[2-[(2R)-2-[(heptylamino)methyl]-5-oxopyrrolidin-1-yl]ethylsulfanyl]-1,3-thiazole-4-carboxylate.

Molecular Properties

Compound Nameundecyl 2-[2-[(2R)-2-[(heptylamino)methyl]-5-oxopyrrolidin-1-yl]ethylsulfanyl]-1,3-thiazole-4-carboxylate
PubChem CID11649716
Molecular FormulaC29H51N3O3S2
Molecular Weight553.88 g/mol
Exact Mass553.34
IUPAC Nameundecyl 2-[2-[(2R)-2-[(heptylamino)methyl]-5-oxopyrrolidin-1-yl]ethylsulfanyl]-1,3-thiazole-4-carboxylate
SMILESCCCCCCCCCCCOC(=O)c1csc(SCCN2C(=O)CC[C@@H]2CNCCCCCCC)n1
InChIInChI=1S/C29H51N3O3S2/c1-3-5-7-9-10-11-12-14-16-21-35-28(34)26-24-37-29(31-26)36-22-20-32-25(17-18-27(32)33)23-30-19-15-13-8-6-4-2/h24-25,30H,3-23H2,1-2H3/t25-/m1/s1
InChIKeyFYSOJUMQOXLOMM-RUZDIDTESA-N
XLogP7.47
TPSA71.53 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds23
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500553.88
LogP ≤ 57.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze undecyl 2-[2-[(2R)-2-[(heptylamino)methyl]-5-oxopyrrolidin-1-yl]ethylsulfanyl]-1,3-thiazole-4-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of undecyl 2-[2-[(2R)-2-[(heptylamino)methyl]-5-oxopyrrolidin-1-yl]ethylsulfanyl]-1,3-thiazole-4-carboxylate?
The IUPAC name of undecyl 2-[2-[(2R)-2-[(heptylamino)methyl]-5-oxopyrrolidin-1-yl]ethylsulfanyl]-1,3-thiazole-4-carboxylate (CID 11649716) is undecyl 2-[2-[(2R)-2-[(heptylamino)methyl]-5-oxopyrrolidin-1-yl]ethylsulfanyl]-1,3-thiazole-4-carboxylate.
What is the SMILES notation for undecyl 2-[2-[(2R)-2-[(heptylamino)methyl]-5-oxopyrrolidin-1-yl]ethylsulfanyl]-1,3-thiazole-4-carboxylate?
The canonical SMILES for undecyl 2-[2-[(2R)-2-[(heptylamino)methyl]-5-oxopyrrolidin-1-yl]ethylsulfanyl]-1,3-thiazole-4-carboxylate is CCCCCCCCCCCOC(=O)c1csc(SCCN2C(=O)CC[C@@H]2CNCCCCCCC)n1.
What is the InChIKey of undecyl 2-[2-[(2R)-2-[(heptylamino)methyl]-5-oxopyrrolidin-1-yl]ethylsulfanyl]-1,3-thiazole-4-carboxylate?
The InChIKey is FYSOJUMQOXLOMM-RUZDIDTESA-N. The full InChI is InChI=1S/C29H51N3O3S2/c1-3-5-7-9-10-11-12-14-16-21-35-28(34)26-24-37-29(31-26)36-22-20-32-25(17-18-27(32)33)23-30-19-15-13-8-6-4-2/h24-25,30H,3-23H2,1-2H3/t25-/m1/s1.
What are the key properties of undecyl 2-[2-[(2R)-2-[(heptylamino)methyl]-5-oxopyrrolidin-1-yl]ethylsulfanyl]-1,3-thiazole-4-carboxylate?
undecyl 2-[2-[(2R)-2-[(heptylamino)methyl]-5-oxopyrrolidin-1-yl]ethylsulfanyl]-1,3-thiazole-4-carboxylate has a molecular weight of 553.88 g/mol, XLogP of 7.47, 23 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for undecyl 2-[2-[(2R)-2-[(heptylamino)methyl]-5-oxopyrrolidin-1-yl]ethylsulfanyl]-1,3-thiazole-4-carboxylate is sourced from PubChem (CID 11649716), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).