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

C33H35N3O6S — CID 71212067

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

N-(1-benzofuran-2-ylmethyl)-3-[(2S,3S)-2-hydroxy-3-[(3-hydroxy-2-methylbenzoyl)amino]-4-phenylbutanoyl]-5,5-dimethyl-1,3-thiazolidine-4-carboxamide (PubChem CID 71212067) has the molecular formula C33H35N3O6S and a molecular weight of 601.73 g/mol. Its IUPAC name is N-(1-benzofuran-2-ylmethyl)-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: N-(1-benzofuran-2-ylmethyl)-3-[(2S,3S)-2-hydroxy-3-[(3-hydroxy-2-methylbenzoyl)amino]-4-phenylbutanoyl]-5,5-dimethyl-1,3-thiazolidine-4-carboxamide
• PubChem CID: 71212067
• Molecular Formula: C33H35N3O6S
• Molecular Weight: 601.73 g/mol
• Exact Mass: 601.22
• IUPAC Name: N-(1-benzofuran-2-ylmethyl)-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)C1C(=O)NCc1cc2ccccc2o1
• InChI: InChI=1S/C33H35N3O6S/c1-20-24(13-9-14-26(20)37)30(39)35-25(16-21-10-5-4-6-11-21)28(38)32(41)36-19-43-33(2,3)29(36)31(40)34-18-23-17-22-12-7-8-15-27(22)42-23/h4-15,17,25,28-29,37-38H,16,18-19H2,1-3H3,(H,34,40)(H,35,39)/t25-,28-,29?/m0/s1
• InChIKey: ZRDROKLLDCFCFX-AFZUQUGOSA-N
• XLogP: 4.15
• TPSA: 132.11 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	601.73
LogP ≤ 5	4.15
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of N-(1-benzofuran-2-ylmethyl)-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 N-(1-benzofuran-2-ylmethyl)-3-[(2S,3S)-2-hydroxy-3-[(3-hydroxy-2-methylbenzoyl)amino]-4-phenylbutanoyl]-5,5-dimethyl-1,3-thiazolidine-4-carboxamide (CID 71212067) is N-(1-benzofuran-2-ylmethyl)-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 N-(1-benzofuran-2-ylmethyl)-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 N-(1-benzofuran-2-ylmethyl)-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)C1C(=O)NCc1cc2ccccc2o1.

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

The InChIKey is ZRDROKLLDCFCFX-AFZUQUGOSA-N. The full InChI is InChI=1S/C33H35N3O6S/c1-20-24(13-9-14-26(20)37)30(39)35-25(16-21-10-5-4-6-11-21)28(38)32(41)36-19-43-33(2,3)29(36)31(40)34-18-23-17-22-12-7-8-15-27(22)42-23/h4-15,17,25,28-29,37-38H,16,18-19H2,1-3H3,(H,34,40)(H,35,39)/t25-,28-,29?/m0/s1.

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

N-(1-benzofuran-2-ylmethyl)-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 601.73 g/mol, XLogP of 4.15, 9 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-(1-benzofuran-2-ylmethyl)-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 71212067), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).