(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

C31H36N4O5S — CID 514479

About (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

(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 (PubChem CID 514479) has the molecular formula C31H36N4O5S and a molecular weight of 576.72 g/mol. Its IUPAC name is (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.

Molecular Properties

• Compound Name: (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
• PubChem CID: 514479
• Molecular Formula: C31H36N4O5S
• Molecular Weight: 576.72 g/mol
• Exact Mass: 576.24
• IUPAC Name: (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
• SMILES: Cc1ccncc1CNC(=O)[C@H]1N(C(=O)[C@@H](O)[C@H](Cc2ccccc2)NC(=O)c2cccc(O)c2C)CSC1(C)C
• InChI: InChI=1S/C31H36N4O5S/c1-19-13-14-32-16-22(19)17-33-29(39)27-31(3,4)41-18-35(27)30(40)26(37)24(15-21-9-6-5-7-10-21)34-28(38)23-11-8-12-25(36)20(23)2/h5-14,16,24,26-27,36-37H,15,17-18H2,1-4H3,(H,33,39)(H,34,38)/t24-,26-,27+/m0/s1
• InChIKey: QXRRHWKLADNUQI-DOEKTCAHSA-N
• XLogP: 3.10
• TPSA: 131.86 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	576.72
LogP ≤ 5	3.10
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	7

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-[(4-methyl-3-pyridinyl)methyl]-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-[(4-methyl-3-pyridinyl)methyl]-1,3-thiazolidine-4-carboxamide (CID 514479) is (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.

What is the SMILES notation for (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?

The canonical SMILES for (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 is Cc1ccncc1CNC(=O)[C@H]1N(C(=O)[C@@H](O)[C@H](Cc2ccccc2)NC(=O)c2cccc(O)c2C)CSC1(C)C.

What is the InChIKey of (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?

The InChIKey is QXRRHWKLADNUQI-DOEKTCAHSA-N. The full InChI is InChI=1S/C31H36N4O5S/c1-19-13-14-32-16-22(19)17-33-29(39)27-31(3,4)41-18-35(27)30(40)26(37)24(15-21-9-6-5-7-10-21)34-28(38)23-11-8-12-25(36)20(23)2/h5-14,16,24,26-27,36-37H,15,17-18H2,1-4H3,(H,33,39)(H,34,38)/t24-,26-,27+/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-[(4-methyl-3-pyridinyl)methyl]-1,3-thiazolidine-4-carboxamide?

(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 has a molecular weight of 576.72 g/mol, XLogP of 3.10, 9 rotatable bonds, 4 hydrogen bond donors, and 7 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-[(4-methyl-3-pyridinyl)methyl]-1,3-thiazolidine-4-carboxamide is sourced from PubChem (CID 514479), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).