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

C29H33N3O5S2 — CID 142194824

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

(4R)-3-[(2S,3S)-2-hydroxy-3-[(3-hydroxy-2-methylbenzoyl)amino]-4-phenylbutanoyl]-5-methyl-N-[(3-methylthiophen-2-yl)methyl]-1,3-thiazolidine-4-carboxamide (PubChem CID 142194824) has the molecular formula C29H33N3O5S2 and a molecular weight of 567.73 g/mol. Its IUPAC name is (4R)-3-[(2S,3S)-2-hydroxy-3-[(3-hydroxy-2-methylbenzoyl)amino]-4-phenylbutanoyl]-5-methyl-N-[(3-methylthiophen-2-yl)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-methyl-N-[(3-methylthiophen-2-yl)methyl]-1,3-thiazolidine-4-carboxamide
• PubChem CID: 142194824
• Molecular Formula: C29H33N3O5S2
• Molecular Weight: 567.73 g/mol
• Exact Mass: 567.19
• IUPAC Name: (4R)-3-[(2S,3S)-2-hydroxy-3-[(3-hydroxy-2-methylbenzoyl)amino]-4-phenylbutanoyl]-5-methyl-N-[(3-methylthiophen-2-yl)methyl]-1,3-thiazolidine-4-carboxamide
• SMILES: Cc1ccsc1CNC(=O)[C@@H]1C(C)SCN1C(=O)[C@@H](O)[C@H](Cc1ccccc1)NC(=O)c1cccc(O)c1C
• InChI: InChI=1S/C29H33N3O5S2/c1-17-12-13-38-24(17)15-30-28(36)25-19(3)39-16-32(25)29(37)26(34)22(14-20-8-5-4-6-9-20)31-27(35)21-10-7-11-23(33)18(21)2/h4-13,19,22,25-26,33-34H,14-16H2,1-3H3,(H,30,36)(H,31,35)/t19?,22-,25-,26-/m0/s1
• InChIKey: GTXLBWWDHKHETC-XUNPYRTCSA-N
• XLogP: 3.38
• TPSA: 118.97 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	567.73
LogP ≤ 5	3.38
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-methyl-N-[(3-methylthiophen-2-yl)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-methyl-N-[(3-methylthiophen-2-yl)methyl]-1,3-thiazolidine-4-carboxamide (CID 142194824) is (4R)-3-[(2S,3S)-2-hydroxy-3-[(3-hydroxy-2-methylbenzoyl)amino]-4-phenylbutanoyl]-5-methyl-N-[(3-methylthiophen-2-yl)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-methyl-N-[(3-methylthiophen-2-yl)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-methyl-N-[(3-methylthiophen-2-yl)methyl]-1,3-thiazolidine-4-carboxamide is Cc1ccsc1CNC(=O)[C@@H]1C(C)SCN1C(=O)[C@@H](O)[C@H](Cc1ccccc1)NC(=O)c1cccc(O)c1C.

What is the InChIKey of (4R)-3-[(2S,3S)-2-hydroxy-3-[(3-hydroxy-2-methylbenzoyl)amino]-4-phenylbutanoyl]-5-methyl-N-[(3-methylthiophen-2-yl)methyl]-1,3-thiazolidine-4-carboxamide?

The InChIKey is GTXLBWWDHKHETC-XUNPYRTCSA-N. The full InChI is InChI=1S/C29H33N3O5S2/c1-17-12-13-38-24(17)15-30-28(36)25-19(3)39-16-32(25)29(37)26(34)22(14-20-8-5-4-6-9-20)31-27(35)21-10-7-11-23(33)18(21)2/h4-13,19,22,25-26,33-34H,14-16H2,1-3H3,(H,30,36)(H,31,35)/t19?,22-,25-,26-/m0/s1.

What are the key properties of (4R)-3-[(2S,3S)-2-hydroxy-3-[(3-hydroxy-2-methylbenzoyl)amino]-4-phenylbutanoyl]-5-methyl-N-[(3-methylthiophen-2-yl)methyl]-1,3-thiazolidine-4-carboxamide?

(4R)-3-[(2S,3S)-2-hydroxy-3-[(3-hydroxy-2-methylbenzoyl)amino]-4-phenylbutanoyl]-5-methyl-N-[(3-methylthiophen-2-yl)methyl]-1,3-thiazolidine-4-carboxamide has a molecular weight of 567.73 g/mol, XLogP of 3.38, 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-methyl-N-[(3-methylthiophen-2-yl)methyl]-1,3-thiazolidine-4-carboxamide is sourced from PubChem (CID 142194824), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).