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

C33H34ClN3O5S2 — CID 514481

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

(4R)-N-[(5-chloro-1-benzothiophen-3-yl)methyl]-3-[(2S,3S)-2-hydroxy-3-[(3-hydroxy-2-methylbenzoyl)amino]-4-phenylbutanoyl]-5,5-dimethyl-1,3-thiazolidine-4-carboxamide (PubChem CID 514481) has the molecular formula C33H34ClN3O5S2 and a molecular weight of 652.24 g/mol. Its IUPAC name is (4R)-N-[(5-chloro-1-benzothiophen-3-yl)methyl]-3-[(2S,3S)-2-hydroxy-3-[(3-hydroxy-2-methylbenzoyl)amino]-4-phenylbutanoyl]-5,5-dimethyl-1,3-thiazolidine-4-carboxamide.

Molecular Properties

• Compound Name: (4R)-N-[(5-chloro-1-benzothiophen-3-yl)methyl]-3-[(2S,3S)-2-hydroxy-3-[(3-hydroxy-2-methylbenzoyl)amino]-4-phenylbutanoyl]-5,5-dimethyl-1,3-thiazolidine-4-carboxamide
• PubChem CID: 514481
• Molecular Formula: C33H34ClN3O5S2
• Molecular Weight: 652.24 g/mol
• Exact Mass: 651.16
• IUPAC Name: (4R)-N-[(5-chloro-1-benzothiophen-3-yl)methyl]-3-[(2S,3S)-2-hydroxy-3-[(3-hydroxy-2-methylbenzoyl)amino]-4-phenylbutanoyl]-5,5-dimethyl-1,3-thiazolidine-4-carboxamide
• SMILES: Cc1c(O)cccc1C(=O)N[C@@H](Cc1ccccc1)[C@H](O)C(=O)N1CSC(C)(C)[C@H]1C(=O)NCc1csc2ccc(Cl)cc12
• InChI: InChI=1S/C33H34ClN3O5S2/c1-19-23(10-7-11-26(19)38)30(40)36-25(14-20-8-5-4-6-9-20)28(39)32(42)37-18-44-33(2,3)29(37)31(41)35-16-21-17-43-27-13-12-22(34)15-24(21)27/h4-13,15,17,25,28-29,38-39H,14,16,18H2,1-3H3,(H,35,41)(H,36,40)/t25-,28-,29+/m0/s1
• InChIKey: YPLVLHGSAAKMGF-OWPQXHQJSA-N
• XLogP: 5.27
• TPSA: 118.97 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	652.24
LogP ≤ 5	5.27
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of (4R)-N-[(5-chloro-1-benzothiophen-3-yl)methyl]-3-[(2S,3S)-2-hydroxy-3-[(3-hydroxy-2-methylbenzoyl)amino]-4-phenylbutanoyl]-5,5-dimethyl-1,3-thiazolidine-4-carboxamide?

The IUPAC name of (4R)-N-[(5-chloro-1-benzothiophen-3-yl)methyl]-3-[(2S,3S)-2-hydroxy-3-[(3-hydroxy-2-methylbenzoyl)amino]-4-phenylbutanoyl]-5,5-dimethyl-1,3-thiazolidine-4-carboxamide (CID 514481) is (4R)-N-[(5-chloro-1-benzothiophen-3-yl)methyl]-3-[(2S,3S)-2-hydroxy-3-[(3-hydroxy-2-methylbenzoyl)amino]-4-phenylbutanoyl]-5,5-dimethyl-1,3-thiazolidine-4-carboxamide.

What is the SMILES notation for (4R)-N-[(5-chloro-1-benzothiophen-3-yl)methyl]-3-[(2S,3S)-2-hydroxy-3-[(3-hydroxy-2-methylbenzoyl)amino]-4-phenylbutanoyl]-5,5-dimethyl-1,3-thiazolidine-4-carboxamide?

The canonical SMILES for (4R)-N-[(5-chloro-1-benzothiophen-3-yl)methyl]-3-[(2S,3S)-2-hydroxy-3-[(3-hydroxy-2-methylbenzoyl)amino]-4-phenylbutanoyl]-5,5-dimethyl-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)NCc1csc2ccc(Cl)cc12.

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

The InChIKey is YPLVLHGSAAKMGF-OWPQXHQJSA-N. The full InChI is InChI=1S/C33H34ClN3O5S2/c1-19-23(10-7-11-26(19)38)30(40)36-25(14-20-8-5-4-6-9-20)28(39)32(42)37-18-44-33(2,3)29(37)31(41)35-16-21-17-43-27-13-12-22(34)15-24(21)27/h4-13,15,17,25,28-29,38-39H,14,16,18H2,1-3H3,(H,35,41)(H,36,40)/t25-,28-,29+/m0/s1.

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

(4R)-N-[(5-chloro-1-benzothiophen-3-yl)methyl]-3-[(2S,3S)-2-hydroxy-3-[(3-hydroxy-2-methylbenzoyl)amino]-4-phenylbutanoyl]-5,5-dimethyl-1,3-thiazolidine-4-carboxamide has a molecular weight of 652.24 g/mol, XLogP of 5.27, 9 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (4R)-N-[(5-chloro-1-benzothiophen-3-yl)methyl]-3-[(2S,3S)-2-hydroxy-3-[(3-hydroxy-2-methylbenzoyl)amino]-4-phenylbutanoyl]-5,5-dimethyl-1,3-thiazolidine-4-carboxamide is sourced from PubChem (CID 514481), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).