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

C33H35N3O5S2 — CID 10167955

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

(4S)-N-(1-benzothiophen-3-ylmethyl)-3-[(2S,3S)-2-hydroxy-3-[(3-hydroxy-2-methylbenzoyl)amino]-4-phenylbutanoyl]-5,5-dimethyl-1,3-thiazolidine-4-carboxamide (PubChem CID 10167955) has the molecular formula C33H35N3O5S2 and a molecular weight of 617.79 g/mol. Its IUPAC name is (4S)-N-(1-benzothiophen-3-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: (4S)-N-(1-benzothiophen-3-ylmethyl)-3-[(2S,3S)-2-hydroxy-3-[(3-hydroxy-2-methylbenzoyl)amino]-4-phenylbutanoyl]-5,5-dimethyl-1,3-thiazolidine-4-carboxamide
• PubChem CID: 10167955
• Molecular Formula: C33H35N3O5S2
• Molecular Weight: 617.79 g/mol
• Exact Mass: 617.20
• IUPAC Name: (4S)-N-(1-benzothiophen-3-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)[C@@H]1C(=O)NCc1csc2ccccc12
• InChI: InChI=1S/C33H35N3O5S2/c1-20-23(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)34-17-22-18-42-27-15-8-7-12-24(22)27/h4-15,18,25,28-29,37-38H,16-17,19H2,1-3H3,(H,34,40)(H,35,39)/t25-,28-,29-/m0/s1
• InChIKey: QYEOTEOSYBAAFN-FMYROPPKSA-N
• XLogP: 4.61
• TPSA: 118.97 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	617.79
LogP ≤ 5	4.61
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of (4S)-N-(1-benzothiophen-3-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 (4S)-N-(1-benzothiophen-3-ylmethyl)-3-[(2S,3S)-2-hydroxy-3-[(3-hydroxy-2-methylbenzoyl)amino]-4-phenylbutanoyl]-5,5-dimethyl-1,3-thiazolidine-4-carboxamide (CID 10167955) is (4S)-N-(1-benzothiophen-3-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 (4S)-N-(1-benzothiophen-3-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 (4S)-N-(1-benzothiophen-3-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)[C@@H]1C(=O)NCc1csc2ccccc12.

What is the InChIKey of (4S)-N-(1-benzothiophen-3-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 QYEOTEOSYBAAFN-FMYROPPKSA-N. The full InChI is InChI=1S/C33H35N3O5S2/c1-20-23(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)34-17-22-18-42-27-15-8-7-12-24(22)27/h4-15,18,25,28-29,37-38H,16-17,19H2,1-3H3,(H,34,40)(H,35,39)/t25-,28-,29-/m0/s1.

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

(4S)-N-(1-benzothiophen-3-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 617.79 g/mol, XLogP of 4.61, 9 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (4S)-N-(1-benzothiophen-3-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 10167955), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).