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

C30H35N3O6S — CID 514689

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

(4R)-N-(furan-2-ylmethyl)-3-[(2S,3S)-2-hydroxy-3-[(3-hydroxy-2,4-dimethylbenzoyl)amino]-4-phenylbutanoyl]-5,5-dimethyl-1,3-thiazolidine-4-carboxamide (PubChem CID 514689) has the molecular formula C30H35N3O6S and a molecular weight of 565.69 g/mol. Its IUPAC name is (4R)-N-(furan-2-ylmethyl)-3-[(2S,3S)-2-hydroxy-3-[(3-hydroxy-2,4-dimethylbenzoyl)amino]-4-phenylbutanoyl]-5,5-dimethyl-1,3-thiazolidine-4-carboxamide.

Molecular Properties

• Compound Name: (4R)-N-(furan-2-ylmethyl)-3-[(2S,3S)-2-hydroxy-3-[(3-hydroxy-2,4-dimethylbenzoyl)amino]-4-phenylbutanoyl]-5,5-dimethyl-1,3-thiazolidine-4-carboxamide
• PubChem CID: 514689
• Molecular Formula: C30H35N3O6S
• Molecular Weight: 565.69 g/mol
• Exact Mass: 565.22
• IUPAC Name: (4R)-N-(furan-2-ylmethyl)-3-[(2S,3S)-2-hydroxy-3-[(3-hydroxy-2,4-dimethylbenzoyl)amino]-4-phenylbutanoyl]-5,5-dimethyl-1,3-thiazolidine-4-carboxamide
• SMILES: Cc1ccc(C(=O)N[C@@H](Cc2ccccc2)[C@H](O)C(=O)N2CSC(C)(C)[C@H]2C(=O)NCc2ccco2)c(C)c1O
• InChI: InChI=1S/C30H35N3O6S/c1-18-12-13-22(19(2)24(18)34)27(36)32-23(15-20-9-6-5-7-10-20)25(35)29(38)33-17-40-30(3,4)26(33)28(37)31-16-21-11-8-14-39-21/h5-14,23,25-26,34-35H,15-17H2,1-4H3,(H,31,37)(H,32,36)/t23-,25-,26+/m0/s1
• InChIKey: WJNRQGRRPQJEHR-AYRHNUGRSA-N
• XLogP: 3.30
• TPSA: 132.11 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	565.69
LogP ≤ 5	3.30
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of (4R)-N-(furan-2-ylmethyl)-3-[(2S,3S)-2-hydroxy-3-[(3-hydroxy-2,4-dimethylbenzoyl)amino]-4-phenylbutanoyl]-5,5-dimethyl-1,3-thiazolidine-4-carboxamide?

The IUPAC name of (4R)-N-(furan-2-ylmethyl)-3-[(2S,3S)-2-hydroxy-3-[(3-hydroxy-2,4-dimethylbenzoyl)amino]-4-phenylbutanoyl]-5,5-dimethyl-1,3-thiazolidine-4-carboxamide (CID 514689) is (4R)-N-(furan-2-ylmethyl)-3-[(2S,3S)-2-hydroxy-3-[(3-hydroxy-2,4-dimethylbenzoyl)amino]-4-phenylbutanoyl]-5,5-dimethyl-1,3-thiazolidine-4-carboxamide.

What is the SMILES notation for (4R)-N-(furan-2-ylmethyl)-3-[(2S,3S)-2-hydroxy-3-[(3-hydroxy-2,4-dimethylbenzoyl)amino]-4-phenylbutanoyl]-5,5-dimethyl-1,3-thiazolidine-4-carboxamide?

The canonical SMILES for (4R)-N-(furan-2-ylmethyl)-3-[(2S,3S)-2-hydroxy-3-[(3-hydroxy-2,4-dimethylbenzoyl)amino]-4-phenylbutanoyl]-5,5-dimethyl-1,3-thiazolidine-4-carboxamide is Cc1ccc(C(=O)N[C@@H](Cc2ccccc2)[C@H](O)C(=O)N2CSC(C)(C)[C@H]2C(=O)NCc2ccco2)c(C)c1O.

What is the InChIKey of (4R)-N-(furan-2-ylmethyl)-3-[(2S,3S)-2-hydroxy-3-[(3-hydroxy-2,4-dimethylbenzoyl)amino]-4-phenylbutanoyl]-5,5-dimethyl-1,3-thiazolidine-4-carboxamide?

The InChIKey is WJNRQGRRPQJEHR-AYRHNUGRSA-N. The full InChI is InChI=1S/C30H35N3O6S/c1-18-12-13-22(19(2)24(18)34)27(36)32-23(15-20-9-6-5-7-10-20)25(35)29(38)33-17-40-30(3,4)26(33)28(37)31-16-21-11-8-14-39-21/h5-14,23,25-26,34-35H,15-17H2,1-4H3,(H,31,37)(H,32,36)/t23-,25-,26+/m0/s1.

What are the key properties of (4R)-N-(furan-2-ylmethyl)-3-[(2S,3S)-2-hydroxy-3-[(3-hydroxy-2,4-dimethylbenzoyl)amino]-4-phenylbutanoyl]-5,5-dimethyl-1,3-thiazolidine-4-carboxamide?

(4R)-N-(furan-2-ylmethyl)-3-[(2S,3S)-2-hydroxy-3-[(3-hydroxy-2,4-dimethylbenzoyl)amino]-4-phenylbutanoyl]-5,5-dimethyl-1,3-thiazolidine-4-carboxamide has a molecular weight of 565.69 g/mol, XLogP of 3.30, 9 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (4R)-N-(furan-2-ylmethyl)-3-[(2S,3S)-2-hydroxy-3-[(3-hydroxy-2,4-dimethylbenzoyl)amino]-4-phenylbutanoyl]-5,5-dimethyl-1,3-thiazolidine-4-carboxamide is sourced from PubChem (CID 514689), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).