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

C32H37N3O5S — CID 44597645

IUPAC(4R)-3-[(2S,3S)-2-hydroxy-3-[(3-hydroxy-2-methylbenzoyl)amino]-4-phenylbutanoyl]-5,5-dimethyl-N-[(1S)-1-phenylethyl]-1,3-thiazolidine-4-carboxamide
SMILESCc1c(O)cccc1C(=O)N[C@@H](Cc1ccccc1)[C@H](O)C(=O)N1CSC(C)(C)[C@H]1C(=O)N[C@@H](C)c1ccccc1
InChIInChI=1S/C32H37N3O5S/c1-20-24(16-11-17-26(20)36)29(38)34-25(18-22-12-7-5-8-13-22)27(37)31(40)35-19-41-32(3,4)28(35)30(39)33-21(2)23-14-9-6-10-15-23/h5-17,21,25,27-28,36-37H,18-19H2,1-4H3,(H,33,39)(H,34,38)/t21-,25-,27-,28+/m0/s1
InChIKeyHVLNCRVNIPUWPQ-NWCUEOPASA-N
MW575.73 g/mol
LogP3.96
Rot. Bonds9

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

(4R)-3-[(2S,3S)-2-hydroxy-3-[(3-hydroxy-2-methylbenzoyl)amino]-4-phenylbutanoyl]-5,5-dimethyl-N-[(1S)-1-phenylethyl]-1,3-thiazolidine-4-carboxamide (PubChem CID 44597645) has the molecular formula C32H37N3O5S and a molecular weight of 575.73 g/mol. Its IUPAC name is (4R)-3-[(2S,3S)-2-hydroxy-3-[(3-hydroxy-2-methylbenzoyl)amino]-4-phenylbutanoyl]-5,5-dimethyl-N-[(1S)-1-phenylethyl]-1,3-thiazolidine-4-carboxamide.

Molecular Properties

Compound Name(4R)-3-[(2S,3S)-2-hydroxy-3-[(3-hydroxy-2-methylbenzoyl)amino]-4-phenylbutanoyl]-5,5-dimethyl-N-[(1S)-1-phenylethyl]-1,3-thiazolidine-4-carboxamide
PubChem CID44597645
Molecular FormulaC32H37N3O5S
Molecular Weight575.73 g/mol
Exact Mass575.25
IUPAC Name(4R)-3-[(2S,3S)-2-hydroxy-3-[(3-hydroxy-2-methylbenzoyl)amino]-4-phenylbutanoyl]-5,5-dimethyl-N-[(1S)-1-phenylethyl]-1,3-thiazolidine-4-carboxamide
SMILESCc1c(O)cccc1C(=O)N[C@@H](Cc1ccccc1)[C@H](O)C(=O)N1CSC(C)(C)[C@H]1C(=O)N[C@@H](C)c1ccccc1
InChIInChI=1S/C32H37N3O5S/c1-20-24(16-11-17-26(20)36)29(38)34-25(18-22-12-7-5-8-13-22)27(37)31(40)35-19-41-32(3,4)28(35)30(39)33-21(2)23-14-9-6-10-15-23/h5-17,21,25,27-28,36-37H,18-19H2,1-4H3,(H,33,39)(H,34,38)/t21-,25-,27-,28+/m0/s1
InChIKeyHVLNCRVNIPUWPQ-NWCUEOPASA-N
XLogP3.96
TPSA118.97 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500575.73
LogP ≤ 53.96
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Analyze (4R)-3-[(2S,3S)-2-hydroxy-3-[(3-hydroxy-2-methylbenzoyl)amino]-4-phenylbutanoyl]-5,5-dimethyl-N-[(1S)-1-phenylethyl]-1,3-thiazolidine-4-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of (4R)-3-[(2S,3S)-2-hydroxy-3-[(3-hydroxy-2-methylbenzoyl)amino]-4-phenylbutanoyl]-5,5-dimethyl-N-[(1S)-1-phenylethyl]-1,3-thiazolidine-4-carboxamide?
The IUPAC name of (4R)-3-[(2S,3S)-2-hydroxy-3-[(3-hydroxy-2-methylbenzoyl)amino]-4-phenylbutanoyl]-5,5-dimethyl-N-[(1S)-1-phenylethyl]-1,3-thiazolidine-4-carboxamide (CID 44597645) is (4R)-3-[(2S,3S)-2-hydroxy-3-[(3-hydroxy-2-methylbenzoyl)amino]-4-phenylbutanoyl]-5,5-dimethyl-N-[(1S)-1-phenylethyl]-1,3-thiazolidine-4-carboxamide.
What is the SMILES notation for (4R)-3-[(2S,3S)-2-hydroxy-3-[(3-hydroxy-2-methylbenzoyl)amino]-4-phenylbutanoyl]-5,5-dimethyl-N-[(1S)-1-phenylethyl]-1,3-thiazolidine-4-carboxamide?
The canonical SMILES for (4R)-3-[(2S,3S)-2-hydroxy-3-[(3-hydroxy-2-methylbenzoyl)amino]-4-phenylbutanoyl]-5,5-dimethyl-N-[(1S)-1-phenylethyl]-1,3-thiazolidine-4-carboxamide is Cc1c(O)cccc1C(=O)N[C@@H](Cc1ccccc1)[C@H](O)C(=O)N1CSC(C)(C)[C@H]1C(=O)N[C@@H](C)c1ccccc1.
What is the InChIKey of (4R)-3-[(2S,3S)-2-hydroxy-3-[(3-hydroxy-2-methylbenzoyl)amino]-4-phenylbutanoyl]-5,5-dimethyl-N-[(1S)-1-phenylethyl]-1,3-thiazolidine-4-carboxamide?
The InChIKey is HVLNCRVNIPUWPQ-NWCUEOPASA-N. The full InChI is InChI=1S/C32H37N3O5S/c1-20-24(16-11-17-26(20)36)29(38)34-25(18-22-12-7-5-8-13-22)27(37)31(40)35-19-41-32(3,4)28(35)30(39)33-21(2)23-14-9-6-10-15-23/h5-17,21,25,27-28,36-37H,18-19H2,1-4H3,(H,33,39)(H,34,38)/t21-,25-,27-,28+/m0/s1.
What are the key properties of (4R)-3-[(2S,3S)-2-hydroxy-3-[(3-hydroxy-2-methylbenzoyl)amino]-4-phenylbutanoyl]-5,5-dimethyl-N-[(1S)-1-phenylethyl]-1,3-thiazolidine-4-carboxamide?
(4R)-3-[(2S,3S)-2-hydroxy-3-[(3-hydroxy-2-methylbenzoyl)amino]-4-phenylbutanoyl]-5,5-dimethyl-N-[(1S)-1-phenylethyl]-1,3-thiazolidine-4-carboxamide has a molecular weight of 575.73 g/mol, XLogP of 3.96, 9 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (4R)-3-[(2S,3S)-2-hydroxy-3-[(3-hydroxy-2-methylbenzoyl)amino]-4-phenylbutanoyl]-5,5-dimethyl-N-[(1S)-1-phenylethyl]-1,3-thiazolidine-4-carboxamide is sourced from PubChem (CID 44597645), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).