3-[2-hydroxy-3-[(3-hydroxy-2-methylbenzoyl)amino]-4-phenylbutanoyl]-5,5-dimethyl-N-(3-methylbutyl)-1,3-thiazolidine-4-carboxamide

C29H39N3O5S — CID 10414956

IUPAC3-[2-hydroxy-3-[(3-hydroxy-2-methylbenzoyl)amino]-4-phenylbutanoyl]-5,5-dimethyl-N-(3-methylbutyl)-1,3-thiazolidine-4-carboxamide
SMILESCc1c(O)cccc1C(=O)NC(Cc1ccccc1)C(O)C(=O)N1CSC(C)(C)C1C(=O)NCCC(C)C
InChIInChI=1S/C29H39N3O5S/c1-18(2)14-15-30-27(36)25-29(4,5)38-17-32(25)28(37)24(34)22(16-20-10-7-6-8-11-20)31-26(35)21-12-9-13-23(33)19(21)3/h6-13,18,22,24-25,33-34H,14-17H2,1-5H3,(H,30,36)(H,31,35)
InChIKeyFZUZHZWYCJVKNG-UHFFFAOYSA-N
MW541.71 g/mol
LogP3.25
Rot. Bonds10

About 3-[2-hydroxy-3-[(3-hydroxy-2-methylbenzoyl)amino]-4-phenylbutanoyl]-5,5-dimethyl-N-(3-methylbutyl)-1,3-thiazolidine-4-carboxamide

3-[2-hydroxy-3-[(3-hydroxy-2-methylbenzoyl)amino]-4-phenylbutanoyl]-5,5-dimethyl-N-(3-methylbutyl)-1,3-thiazolidine-4-carboxamide (PubChem CID 10414956) has the molecular formula C29H39N3O5S and a molecular weight of 541.71 g/mol. Its IUPAC name is 3-[2-hydroxy-3-[(3-hydroxy-2-methylbenzoyl)amino]-4-phenylbutanoyl]-5,5-dimethyl-N-(3-methylbutyl)-1,3-thiazolidine-4-carboxamide.

Molecular Properties

Compound Name3-[2-hydroxy-3-[(3-hydroxy-2-methylbenzoyl)amino]-4-phenylbutanoyl]-5,5-dimethyl-N-(3-methylbutyl)-1,3-thiazolidine-4-carboxamide
PubChem CID10414956
Molecular FormulaC29H39N3O5S
Molecular Weight541.71 g/mol
Exact Mass541.26
IUPAC Name3-[2-hydroxy-3-[(3-hydroxy-2-methylbenzoyl)amino]-4-phenylbutanoyl]-5,5-dimethyl-N-(3-methylbutyl)-1,3-thiazolidine-4-carboxamide
SMILESCc1c(O)cccc1C(=O)NC(Cc1ccccc1)C(O)C(=O)N1CSC(C)(C)C1C(=O)NCCC(C)C
InChIInChI=1S/C29H39N3O5S/c1-18(2)14-15-30-27(36)25-29(4,5)38-17-32(25)28(37)24(34)22(16-20-10-7-6-8-11-20)31-26(35)21-12-9-13-23(33)19(21)3/h6-13,18,22,24-25,33-34H,14-17H2,1-5H3,(H,30,36)(H,31,35)
InChIKeyFZUZHZWYCJVKNG-UHFFFAOYSA-N
XLogP3.25
TPSA118.97 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500541.71
LogP ≤ 53.25
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

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Related Compounds

3-[2-hydroxy-3-[(3-hydroxy-2-methylbenzoyl)amino]-4-phenylbutanoyl]-5,5-dimethyl-N-(2-phenylethyl)-1,3-thiazolidine-4-carboxamide
CID 23396369
N-(cyanomethyl)-3-[(2S,3S)-2-hydroxy-3-[(3-hydroxy-2-methylbenzoyl)amino]-4-phenylbutanoyl]-5,5-dimethyl-1,3-thiazolidine-4-carboxamide
CID 10164510
(4R)-3-[(2S,3S)-2-hydroxy-3-[(3-hydroxy-2-methylbenzoyl)amino]-4-phenylbutanoyl]-5,5-dimethyl-N-(2-methylprop-2-enyl)-1,3-thiazolidine-4-carboxamide
CID 44597985
N-cyclopropyl-3-[2-hydroxy-3-[(3-hydroxy-2-methylbenzoyl)amino]-4-phenylbutanoyl]-5,5-dimethyl-1,3-thiazolidine-4-carboxamide
CID 21043049
N-[(4-aminophenyl)methyl]-3-[2-hydroxy-3-[(3-hydroxy-2-methylbenzoyl)amino]-4-phenylbutanoyl]-5,5-dimethyl-1,3-thiazolidine-4-carboxamide
CID 23396531
(4R)-3-[(2S,3S)-2-hydroxy-3-[(3-hydroxy-2-methylbenzoyl)amino]-4-phenylbutanoyl]-5,5-dimethyl-N-(naphthalen-1-ylmethyl)-1,3-thiazolidine-4-carboxamide
CID 514468
(4R)-3-[(2S,3S)-2-hydroxy-3-[(3-hydroxy-2-methylbenzoyl)amino]-4-phenylbutanoyl]-5,5-dimethyl-N-[(4-methyl-3-pyridinyl)methyl]-1,3-thiazolidine-4-carboxamide
CID 514479
3-[3-[(3-fluoro-2-methylbenzoyl)amino]-2-hydroxy-4-phenylbutanoyl]-5,5-dimethyl-N-propyl-1,3-thiazolidine-4-carboxamide
CID 23396419
3-[(2S,3S)-3-[(3-fluoro-2-methylbenzoyl)amino]-2-hydroxy-4-phenylbutanoyl]-5,5-dimethyl-N-propyl-1,3-thiazolidine-4-carboxamide
CID 10229572
N-[(3S)-4-[(4R)-5,5-dimethyl-4-[(N-methylanilino)carbamoyl]-1,3-thiazolidin-3-yl]-3-hydroxy-4-oxo-1-phenylbutan-2-yl]-3-hydroxy-2-methylbenzamide
CID 142195160
(4S)-N-(1-benzothiophen-3-ylmethyl)-3-[(2S,3S)-2-hydroxy-3-[(3-hydroxy-2-methylbenzoyl)amino]-4-phenylbutanoyl]-5,5-dimethyl-1,3-thiazolidine-4-carboxamide
CID 10167955
7-[2-hydroxy-3-[(3-hydroxy-2-methylbenzoyl)amino]-4-phenylbutanoyl]-N-propyl-5-thia-7-azaspiro[3.4]octane-8-carboxamide
CID 21042827

Frequently Asked Questions

What is the IUPAC name of 3-[2-hydroxy-3-[(3-hydroxy-2-methylbenzoyl)amino]-4-phenylbutanoyl]-5,5-dimethyl-N-(3-methylbutyl)-1,3-thiazolidine-4-carboxamide?
The IUPAC name of 3-[2-hydroxy-3-[(3-hydroxy-2-methylbenzoyl)amino]-4-phenylbutanoyl]-5,5-dimethyl-N-(3-methylbutyl)-1,3-thiazolidine-4-carboxamide (CID 10414956) is 3-[2-hydroxy-3-[(3-hydroxy-2-methylbenzoyl)amino]-4-phenylbutanoyl]-5,5-dimethyl-N-(3-methylbutyl)-1,3-thiazolidine-4-carboxamide.
What is the SMILES notation for 3-[2-hydroxy-3-[(3-hydroxy-2-methylbenzoyl)amino]-4-phenylbutanoyl]-5,5-dimethyl-N-(3-methylbutyl)-1,3-thiazolidine-4-carboxamide?
The canonical SMILES for 3-[2-hydroxy-3-[(3-hydroxy-2-methylbenzoyl)amino]-4-phenylbutanoyl]-5,5-dimethyl-N-(3-methylbutyl)-1,3-thiazolidine-4-carboxamide is Cc1c(O)cccc1C(=O)NC(Cc1ccccc1)C(O)C(=O)N1CSC(C)(C)C1C(=O)NCCC(C)C.
What is the InChIKey of 3-[2-hydroxy-3-[(3-hydroxy-2-methylbenzoyl)amino]-4-phenylbutanoyl]-5,5-dimethyl-N-(3-methylbutyl)-1,3-thiazolidine-4-carboxamide?
The InChIKey is FZUZHZWYCJVKNG-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H39N3O5S/c1-18(2)14-15-30-27(36)25-29(4,5)38-17-32(25)28(37)24(34)22(16-20-10-7-6-8-11-20)31-26(35)21-12-9-13-23(33)19(21)3/h6-13,18,22,24-25,33-34H,14-17H2,1-5H3,(H,30,36)(H,31,35).
What are the key properties of 3-[2-hydroxy-3-[(3-hydroxy-2-methylbenzoyl)amino]-4-phenylbutanoyl]-5,5-dimethyl-N-(3-methylbutyl)-1,3-thiazolidine-4-carboxamide?
3-[2-hydroxy-3-[(3-hydroxy-2-methylbenzoyl)amino]-4-phenylbutanoyl]-5,5-dimethyl-N-(3-methylbutyl)-1,3-thiazolidine-4-carboxamide has a molecular weight of 541.71 g/mol, XLogP of 3.25, 10 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-hydroxy-2-methylbenzoyl)amino]-4-phenylbutanoyl]-5,5-dimethyl-N-(3-methylbutyl)-1,3-thiazolidine-4-carboxamide is sourced from PubChem (CID 10414956), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).