3-[2-hydroxy-3-[(3-methoxyphenyl)methylcarbamoylamino]butanoyl]-5,5-dimethyl-N-[(2-methylphenyl)methyl]-1,3-thiazolidine-4-carboxamide

C27H36N4O5S — CID 58805227

IUPAC3-[2-hydroxy-3-[(3-methoxyphenyl)methylcarbamoylamino]butanoyl]-5,5-dimethyl-N-[(2-methylphenyl)methyl]-1,3-thiazolidine-4-carboxamide
SMILESCOc1cccc(CNC(=O)NC(C)C(O)C(=O)N2CSC(C)(C)C2C(=O)NCc2ccccc2C)c1
InChIInChI=1S/C27H36N4O5S/c1-17-9-6-7-11-20(17)15-28-24(33)23-27(3,4)37-16-31(23)25(34)22(32)18(2)30-26(35)29-14-19-10-8-12-21(13-19)36-5/h6-13,18,22-23,32H,14-16H2,1-5H3,(H,28,33)(H2,29,30,35)
InChIKeyLZVRVCMFXWIXGM-UHFFFAOYSA-N
MW528.68 g/mol
LogP2.55
Rot. Bonds9

About 3-[2-hydroxy-3-[(3-methoxyphenyl)methylcarbamoylamino]butanoyl]-5,5-dimethyl-N-[(2-methylphenyl)methyl]-1,3-thiazolidine-4-carboxamide

3-[2-hydroxy-3-[(3-methoxyphenyl)methylcarbamoylamino]butanoyl]-5,5-dimethyl-N-[(2-methylphenyl)methyl]-1,3-thiazolidine-4-carboxamide (PubChem CID 58805227) has the molecular formula C27H36N4O5S and a molecular weight of 528.68 g/mol. Its IUPAC name is 3-[2-hydroxy-3-[(3-methoxyphenyl)methylcarbamoylamino]butanoyl]-5,5-dimethyl-N-[(2-methylphenyl)methyl]-1,3-thiazolidine-4-carboxamide.

Molecular Properties

Compound Name3-[2-hydroxy-3-[(3-methoxyphenyl)methylcarbamoylamino]butanoyl]-5,5-dimethyl-N-[(2-methylphenyl)methyl]-1,3-thiazolidine-4-carboxamide
PubChem CID58805227
Molecular FormulaC27H36N4O5S
Molecular Weight528.68 g/mol
Exact Mass528.24
IUPAC Name3-[2-hydroxy-3-[(3-methoxyphenyl)methylcarbamoylamino]butanoyl]-5,5-dimethyl-N-[(2-methylphenyl)methyl]-1,3-thiazolidine-4-carboxamide
SMILESCOc1cccc(CNC(=O)NC(C)C(O)C(=O)N2CSC(C)(C)C2C(=O)NCc2ccccc2C)c1
InChIInChI=1S/C27H36N4O5S/c1-17-9-6-7-11-20(17)15-28-24(33)23-27(3,4)37-16-31(23)25(34)22(32)18(2)30-26(35)29-14-19-10-8-12-21(13-19)36-5/h6-13,18,22-23,32H,14-16H2,1-5H3,(H,28,33)(H2,29,30,35)
InChIKeyLZVRVCMFXWIXGM-UHFFFAOYSA-N
XLogP2.55
TPSA120.00 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500528.68
LogP ≤ 52.55
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-[2-hydroxy-3-[(3-methoxyphenyl)methylcarbamoylamino]butanoyl]-5,5-dimethyl-N-[(2-methylphenyl)methyl]-1,3-thiazolidine-4-carboxamide?
The IUPAC name of 3-[2-hydroxy-3-[(3-methoxyphenyl)methylcarbamoylamino]butanoyl]-5,5-dimethyl-N-[(2-methylphenyl)methyl]-1,3-thiazolidine-4-carboxamide (CID 58805227) is 3-[2-hydroxy-3-[(3-methoxyphenyl)methylcarbamoylamino]butanoyl]-5,5-dimethyl-N-[(2-methylphenyl)methyl]-1,3-thiazolidine-4-carboxamide.
What is the SMILES notation for 3-[2-hydroxy-3-[(3-methoxyphenyl)methylcarbamoylamino]butanoyl]-5,5-dimethyl-N-[(2-methylphenyl)methyl]-1,3-thiazolidine-4-carboxamide?
The canonical SMILES for 3-[2-hydroxy-3-[(3-methoxyphenyl)methylcarbamoylamino]butanoyl]-5,5-dimethyl-N-[(2-methylphenyl)methyl]-1,3-thiazolidine-4-carboxamide is COc1cccc(CNC(=O)NC(C)C(O)C(=O)N2CSC(C)(C)C2C(=O)NCc2ccccc2C)c1.
What is the InChIKey of 3-[2-hydroxy-3-[(3-methoxyphenyl)methylcarbamoylamino]butanoyl]-5,5-dimethyl-N-[(2-methylphenyl)methyl]-1,3-thiazolidine-4-carboxamide?
The InChIKey is LZVRVCMFXWIXGM-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H36N4O5S/c1-17-9-6-7-11-20(17)15-28-24(33)23-27(3,4)37-16-31(23)25(34)22(32)18(2)30-26(35)29-14-19-10-8-12-21(13-19)36-5/h6-13,18,22-23,32H,14-16H2,1-5H3,(H,28,33)(H2,29,30,35).
What are the key properties of 3-[2-hydroxy-3-[(3-methoxyphenyl)methylcarbamoylamino]butanoyl]-5,5-dimethyl-N-[(2-methylphenyl)methyl]-1,3-thiazolidine-4-carboxamide?
3-[2-hydroxy-3-[(3-methoxyphenyl)methylcarbamoylamino]butanoyl]-5,5-dimethyl-N-[(2-methylphenyl)methyl]-1,3-thiazolidine-4-carboxamide has a molecular weight of 528.68 g/mol, XLogP of 2.55, 9 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-hydroxy-3-[(3-methoxyphenyl)methylcarbamoylamino]butanoyl]-5,5-dimethyl-N-[(2-methylphenyl)methyl]-1,3-thiazolidine-4-carboxamide is sourced from PubChem (CID 58805227), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).