3-[2-hydroxy-3-(oxolane-2-carbonylamino)-4-phenylbutanoyl]-5,5-dimethyl-N-(oxolan-2-ylmethyl)-1,3-thiazolidine-4-carboxamide

C26H37N3O6S — CID 21042544

IUPAC3-[2-hydroxy-3-(oxolane-2-carbonylamino)-4-phenylbutanoyl]-5,5-dimethyl-N-(oxolan-2-ylmethyl)-1,3-thiazolidine-4-carboxamide
SMILESCC1(C)SCN(C(=O)C(O)C(Cc2ccccc2)NC(=O)C2CCCO2)C1C(=O)NCC1CCCO1
InChIInChI=1S/C26H37N3O6S/c1-26(2)22(24(32)27-15-18-10-6-12-34-18)29(16-36-26)25(33)21(30)19(14-17-8-4-3-5-9-17)28-23(31)20-11-7-13-35-20/h3-5,8-9,18-22,30H,6-7,10-16H2,1-2H3,(H,27,32)(H,28,31)
InChIKeyQJPVYNNQROSAEX-UHFFFAOYSA-N
MW519.66 g/mol
LogP1.23
Rot. Bonds9

About 3-[2-hydroxy-3-(oxolane-2-carbonylamino)-4-phenylbutanoyl]-5,5-dimethyl-N-(oxolan-2-ylmethyl)-1,3-thiazolidine-4-carboxamide

3-[2-hydroxy-3-(oxolane-2-carbonylamino)-4-phenylbutanoyl]-5,5-dimethyl-N-(oxolan-2-ylmethyl)-1,3-thiazolidine-4-carboxamide (PubChem CID 21042544) has the molecular formula C26H37N3O6S and a molecular weight of 519.66 g/mol. Its IUPAC name is 3-[2-hydroxy-3-(oxolane-2-carbonylamino)-4-phenylbutanoyl]-5,5-dimethyl-N-(oxolan-2-ylmethyl)-1,3-thiazolidine-4-carboxamide.

Molecular Properties

Compound Name3-[2-hydroxy-3-(oxolane-2-carbonylamino)-4-phenylbutanoyl]-5,5-dimethyl-N-(oxolan-2-ylmethyl)-1,3-thiazolidine-4-carboxamide
PubChem CID21042544
Molecular FormulaC26H37N3O6S
Molecular Weight519.66 g/mol
Exact Mass519.24
IUPAC Name3-[2-hydroxy-3-(oxolane-2-carbonylamino)-4-phenylbutanoyl]-5,5-dimethyl-N-(oxolan-2-ylmethyl)-1,3-thiazolidine-4-carboxamide
SMILESCC1(C)SCN(C(=O)C(O)C(Cc2ccccc2)NC(=O)C2CCCO2)C1C(=O)NCC1CCCO1
InChIInChI=1S/C26H37N3O6S/c1-26(2)22(24(32)27-15-18-10-6-12-34-18)29(16-36-26)25(33)21(30)19(14-17-8-4-3-5-9-17)28-23(31)20-11-7-13-35-20/h3-5,8-9,18-22,30H,6-7,10-16H2,1-2H3,(H,27,32)(H,28,31)
InChIKeyQJPVYNNQROSAEX-UHFFFAOYSA-N
XLogP1.23
TPSA117.20 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500519.66
LogP ≤ 51.23
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 3-[2-hydroxy-3-(oxolane-2-carbonylamino)-4-phenylbutanoyl]-5,5-dimethyl-N-(oxolan-2-ylmethyl)-1,3-thiazolidine-4-carboxamide?
The IUPAC name of 3-[2-hydroxy-3-(oxolane-2-carbonylamino)-4-phenylbutanoyl]-5,5-dimethyl-N-(oxolan-2-ylmethyl)-1,3-thiazolidine-4-carboxamide (CID 21042544) is 3-[2-hydroxy-3-(oxolane-2-carbonylamino)-4-phenylbutanoyl]-5,5-dimethyl-N-(oxolan-2-ylmethyl)-1,3-thiazolidine-4-carboxamide.
What is the SMILES notation for 3-[2-hydroxy-3-(oxolane-2-carbonylamino)-4-phenylbutanoyl]-5,5-dimethyl-N-(oxolan-2-ylmethyl)-1,3-thiazolidine-4-carboxamide?
The canonical SMILES for 3-[2-hydroxy-3-(oxolane-2-carbonylamino)-4-phenylbutanoyl]-5,5-dimethyl-N-(oxolan-2-ylmethyl)-1,3-thiazolidine-4-carboxamide is CC1(C)SCN(C(=O)C(O)C(Cc2ccccc2)NC(=O)C2CCCO2)C1C(=O)NCC1CCCO1.
What is the InChIKey of 3-[2-hydroxy-3-(oxolane-2-carbonylamino)-4-phenylbutanoyl]-5,5-dimethyl-N-(oxolan-2-ylmethyl)-1,3-thiazolidine-4-carboxamide?
The InChIKey is QJPVYNNQROSAEX-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H37N3O6S/c1-26(2)22(24(32)27-15-18-10-6-12-34-18)29(16-36-26)25(33)21(30)19(14-17-8-4-3-5-9-17)28-23(31)20-11-7-13-35-20/h3-5,8-9,18-22,30H,6-7,10-16H2,1-2H3,(H,27,32)(H,28,31).
What are the key properties of 3-[2-hydroxy-3-(oxolane-2-carbonylamino)-4-phenylbutanoyl]-5,5-dimethyl-N-(oxolan-2-ylmethyl)-1,3-thiazolidine-4-carboxamide?
3-[2-hydroxy-3-(oxolane-2-carbonylamino)-4-phenylbutanoyl]-5,5-dimethyl-N-(oxolan-2-ylmethyl)-1,3-thiazolidine-4-carboxamide has a molecular weight of 519.66 g/mol, XLogP of 1.23, 9 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-hydroxy-3-(oxolane-2-carbonylamino)-4-phenylbutanoyl]-5,5-dimethyl-N-(oxolan-2-ylmethyl)-1,3-thiazolidine-4-carboxamide is sourced from PubChem (CID 21042544), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).