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

C32H35N5O5S — CID 10304190

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

(4S)-3-[(2S,3S)-2-hydroxy-3-[(3-hydroxy-2-methylbenzoyl)amino]-4-phenylbutanoyl]-N-(2H-indazol-3-ylmethyl)-5,5-dimethyl-1,3-thiazolidine-4-carboxamide (PubChem CID 10304190) has the molecular formula C32H35N5O5S and a molecular weight of 601.73 g/mol. Its IUPAC name is (4S)-3-[(2S,3S)-2-hydroxy-3-[(3-hydroxy-2-methylbenzoyl)amino]-4-phenylbutanoyl]-N-(2H-indazol-3-ylmethyl)-5,5-dimethyl-1,3-thiazolidine-4-carboxamide.

Molecular Properties

• Compound Name: (4S)-3-[(2S,3S)-2-hydroxy-3-[(3-hydroxy-2-methylbenzoyl)amino]-4-phenylbutanoyl]-N-(2H-indazol-3-ylmethyl)-5,5-dimethyl-1,3-thiazolidine-4-carboxamide
• PubChem CID: 10304190
• Molecular Formula: C32H35N5O5S
• Molecular Weight: 601.73 g/mol
• Exact Mass: 601.24
• IUPAC Name: (4S)-3-[(2S,3S)-2-hydroxy-3-[(3-hydroxy-2-methylbenzoyl)amino]-4-phenylbutanoyl]-N-(2H-indazol-3-ylmethyl)-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)NCc1[nH]nc2ccccc12
• InChI: InChI=1S/C32H35N5O5S/c1-19-21(13-9-15-26(19)38)29(40)34-24(16-20-10-5-4-6-11-20)27(39)31(42)37-18-43-32(2,3)28(37)30(41)33-17-25-22-12-7-8-14-23(22)35-36-25/h4-15,24,27-28,38-39H,16-18H2,1-3H3,(H,33,41)(H,34,40)(H,35,36)/t24-,27-,28-/m0/s1
• InChIKey: DCOZJYIXDMDZBS-WIRXVTQYSA-N
• XLogP: 3.28
• TPSA: 147.65 Ų
• H-Bond Donors: 5
• 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	3.28
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

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

The IUPAC name of (4S)-3-[(2S,3S)-2-hydroxy-3-[(3-hydroxy-2-methylbenzoyl)amino]-4-phenylbutanoyl]-N-(2H-indazol-3-ylmethyl)-5,5-dimethyl-1,3-thiazolidine-4-carboxamide (CID 10304190) is (4S)-3-[(2S,3S)-2-hydroxy-3-[(3-hydroxy-2-methylbenzoyl)amino]-4-phenylbutanoyl]-N-(2H-indazol-3-ylmethyl)-5,5-dimethyl-1,3-thiazolidine-4-carboxamide.

What is the SMILES notation for (4S)-3-[(2S,3S)-2-hydroxy-3-[(3-hydroxy-2-methylbenzoyl)amino]-4-phenylbutanoyl]-N-(2H-indazol-3-ylmethyl)-5,5-dimethyl-1,3-thiazolidine-4-carboxamide?

The canonical SMILES for (4S)-3-[(2S,3S)-2-hydroxy-3-[(3-hydroxy-2-methylbenzoyl)amino]-4-phenylbutanoyl]-N-(2H-indazol-3-ylmethyl)-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)NCc1[nH]nc2ccccc12.

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

The InChIKey is DCOZJYIXDMDZBS-WIRXVTQYSA-N. The full InChI is InChI=1S/C32H35N5O5S/c1-19-21(13-9-15-26(19)38)29(40)34-24(16-20-10-5-4-6-11-20)27(39)31(42)37-18-43-32(2,3)28(37)30(41)33-17-25-22-12-7-8-14-23(22)35-36-25/h4-15,24,27-28,38-39H,16-18H2,1-3H3,(H,33,41)(H,34,40)(H,35,36)/t24-,27-,28-/m0/s1.

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

(4S)-3-[(2S,3S)-2-hydroxy-3-[(3-hydroxy-2-methylbenzoyl)amino]-4-phenylbutanoyl]-N-(2H-indazol-3-ylmethyl)-5,5-dimethyl-1,3-thiazolidine-4-carboxamide has a molecular weight of 601.73 g/mol, XLogP of 3.28, 9 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (4S)-3-[(2S,3S)-2-hydroxy-3-[(3-hydroxy-2-methylbenzoyl)amino]-4-phenylbutanoyl]-N-(2H-indazol-3-ylmethyl)-5,5-dimethyl-1,3-thiazolidine-4-carboxamide is sourced from PubChem (CID 10304190), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).