(4R)-3-[(2S,3S)-2-hydroxy-3-[[2-[4-(hydroxymethyl)-2,6-dimethylphenoxy]acetyl]amino]-4-phenylbutanoyl]-N-[(2-methylphenyl)methyl]-1,3-thiazolidine-4-carboxamide

C33H39N3O6S — CID 139762668

About (4R)-3-[(2S,3S)-2-hydroxy-3-[[2-[4-(hydroxymethyl)-2,6-dimethylphenoxy]acetyl]amino]-4-phenylbutanoyl]-N-[(2-methylphenyl)methyl]-1,3-thiazolidine-4-carboxamide

(4R)-3-[(2S,3S)-2-hydroxy-3-[[2-[4-(hydroxymethyl)-2,6-dimethylphenoxy]acetyl]amino]-4-phenylbutanoyl]-N-[(2-methylphenyl)methyl]-1,3-thiazolidine-4-carboxamide (PubChem CID 139762668) has the molecular formula C33H39N3O6S and a molecular weight of 605.76 g/mol. Its IUPAC name is (4R)-3-[(2S,3S)-2-hydroxy-3-[[2-[4-(hydroxymethyl)-2,6-dimethylphenoxy]acetyl]amino]-4-phenylbutanoyl]-N-[(2-methylphenyl)methyl]-1,3-thiazolidine-4-carboxamide.

Molecular Properties

• Compound Name: (4R)-3-[(2S,3S)-2-hydroxy-3-[[2-[4-(hydroxymethyl)-2,6-dimethylphenoxy]acetyl]amino]-4-phenylbutanoyl]-N-[(2-methylphenyl)methyl]-1,3-thiazolidine-4-carboxamide
• PubChem CID: 139762668
• Molecular Formula: C33H39N3O6S
• Molecular Weight: 605.76 g/mol
• Exact Mass: 605.26
• IUPAC Name: (4R)-3-[(2S,3S)-2-hydroxy-3-[[2-[4-(hydroxymethyl)-2,6-dimethylphenoxy]acetyl]amino]-4-phenylbutanoyl]-N-[(2-methylphenyl)methyl]-1,3-thiazolidine-4-carboxamide
• SMILES: Cc1ccccc1CNC(=O)[C@@H]1CSCN1C(=O)[C@@H](O)[C@H](Cc1ccccc1)NC(=O)COc1c(C)cc(CO)cc1C
• InChI: InChI=1S/C33H39N3O6S/c1-21-9-7-8-12-26(21)16-34-32(40)28-19-43-20-36(28)33(41)30(39)27(15-24-10-5-4-6-11-24)35-29(38)18-42-31-22(2)13-25(17-37)14-23(31)3/h4-14,27-28,30,37,39H,15-20H2,1-3H3,(H,34,40)(H,35,38)/t27-,28-,30-/m0/s1
• InChIKey: MWPMKCZRGLFFNT-XEVVZDEMSA-N
• XLogP: 2.79
• TPSA: 128.20 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 7
• Rotatable Bonds: 12
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	605.76
LogP ≤ 5	2.79
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-[[2-[4-(hydroxymethyl)-2,6-dimethylphenoxy]acetyl]amino]-4-phenylbutanoyl]-N-[(2-methylphenyl)methyl]-1,3-thiazolidine-4-carboxamide?

The IUPAC name of (4R)-3-[(2S,3S)-2-hydroxy-3-[[2-[4-(hydroxymethyl)-2,6-dimethylphenoxy]acetyl]amino]-4-phenylbutanoyl]-N-[(2-methylphenyl)methyl]-1,3-thiazolidine-4-carboxamide (CID 139762668) is (4R)-3-[(2S,3S)-2-hydroxy-3-[[2-[4-(hydroxymethyl)-2,6-dimethylphenoxy]acetyl]amino]-4-phenylbutanoyl]-N-[(2-methylphenyl)methyl]-1,3-thiazolidine-4-carboxamide.

What is the SMILES notation for (4R)-3-[(2S,3S)-2-hydroxy-3-[[2-[4-(hydroxymethyl)-2,6-dimethylphenoxy]acetyl]amino]-4-phenylbutanoyl]-N-[(2-methylphenyl)methyl]-1,3-thiazolidine-4-carboxamide?

The canonical SMILES for (4R)-3-[(2S,3S)-2-hydroxy-3-[[2-[4-(hydroxymethyl)-2,6-dimethylphenoxy]acetyl]amino]-4-phenylbutanoyl]-N-[(2-methylphenyl)methyl]-1,3-thiazolidine-4-carboxamide is Cc1ccccc1CNC(=O)[C@@H]1CSCN1C(=O)[C@@H](O)[C@H](Cc1ccccc1)NC(=O)COc1c(C)cc(CO)cc1C.

What is the InChIKey of (4R)-3-[(2S,3S)-2-hydroxy-3-[[2-[4-(hydroxymethyl)-2,6-dimethylphenoxy]acetyl]amino]-4-phenylbutanoyl]-N-[(2-methylphenyl)methyl]-1,3-thiazolidine-4-carboxamide?

The InChIKey is MWPMKCZRGLFFNT-XEVVZDEMSA-N. The full InChI is InChI=1S/C33H39N3O6S/c1-21-9-7-8-12-26(21)16-34-32(40)28-19-43-20-36(28)33(41)30(39)27(15-24-10-5-4-6-11-24)35-29(38)18-42-31-22(2)13-25(17-37)14-23(31)3/h4-14,27-28,30,37,39H,15-20H2,1-3H3,(H,34,40)(H,35,38)/t27-,28-,30-/m0/s1.

What are the key properties of (4R)-3-[(2S,3S)-2-hydroxy-3-[[2-[4-(hydroxymethyl)-2,6-dimethylphenoxy]acetyl]amino]-4-phenylbutanoyl]-N-[(2-methylphenyl)methyl]-1,3-thiazolidine-4-carboxamide?

(4R)-3-[(2S,3S)-2-hydroxy-3-[[2-[4-(hydroxymethyl)-2,6-dimethylphenoxy]acetyl]amino]-4-phenylbutanoyl]-N-[(2-methylphenyl)methyl]-1,3-thiazolidine-4-carboxamide has a molecular weight of 605.76 g/mol, XLogP of 2.79, 12 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-[[2-[4-(hydroxymethyl)-2,6-dimethylphenoxy]acetyl]amino]-4-phenylbutanoyl]-N-[(2-methylphenyl)methyl]-1,3-thiazolidine-4-carboxamide is sourced from PubChem (CID 139762668), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).