ethyl 2-[4-[[[3-[(3R)-3-amino-4-(2,4,5-trifluorophenyl)butanoyl]-1,3-thiazolidine-2-carbonyl]amino]methyl]phenoxy]-3-methylbutanoate;hydrochloride

C28H35ClF3N3O5S — CID 53325324

About ethyl 2-[4-[[[3-[(3R)-3-amino-4-(2,4,5-trifluorophenyl)butanoyl]-1,3-thiazolidine-2-carbonyl]amino]methyl]phenoxy]-3-methylbutanoate;hydrochloride

ethyl 2-[4-[[[3-[(3R)-3-amino-4-(2,4,5-trifluorophenyl)butanoyl]-1,3-thiazolidine-2-carbonyl]amino]methyl]phenoxy]-3-methylbutanoate;hydrochloride (PubChem CID 53325324) has the molecular formula C28H35ClF3N3O5S and a molecular weight of 618.12 g/mol. Its IUPAC name is ethyl 2-[4-[[[3-[(3R)-3-amino-4-(2,4,5-trifluorophenyl)butanoyl]-1,3-thiazolidine-2-carbonyl]amino]methyl]phenoxy]-3-methylbutanoate;hydrochloride.

Molecular Properties

• Compound Name: ethyl 2-[4-[[[3-[(3R)-3-amino-4-(2,4,5-trifluorophenyl)butanoyl]-1,3-thiazolidine-2-carbonyl]amino]methyl]phenoxy]-3-methylbutanoate;hydrochloride
• PubChem CID: 53325324
• Molecular Formula: C28H35ClF3N3O5S
• Molecular Weight: 618.12 g/mol
• Exact Mass: 617.19
• IUPAC Name: ethyl 2-[4-[[[3-[(3R)-3-amino-4-(2,4,5-trifluorophenyl)butanoyl]-1,3-thiazolidine-2-carbonyl]amino]methyl]phenoxy]-3-methylbutanoate;hydrochloride
• SMILES: CCOC(=O)C(Oc1ccc(CNC(=O)C2SCCN2C(=O)C[C@H](N)Cc2cc(F)c(F)cc2F)cc1)C(C)C.Cl
• InChI: InChI=1S/C28H34F3N3O5S.ClH/c1-4-38-28(37)25(16(2)3)39-20-7-5-17(6-8-20)15-33-26(36)27-34(9-10-40-27)24(35)13-19(32)11-18-12-22(30)23(31)14-21(18)29;/h5-8,12,14,16,19,25,27H,4,9-11,13,15,32H2,1-3H3,(H,33,36);1H/t19-,25?,27?;/m1./s1
• InChIKey: ARLIQBRYLXYYRV-DRJRLWMOSA-N
• XLogP: 3.97
• TPSA: 110.96 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 12
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	618.12
LogP ≤ 5	3.97
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[4-[[[3-[(3R)-3-amino-4-(2,4,5-trifluorophenyl)butanoyl]-1,3-thiazolidine-2-carbonyl]amino]methyl]phenoxy]-3-methylbutanoate;hydrochloride?

The IUPAC name of ethyl 2-[4-[[[3-[(3R)-3-amino-4-(2,4,5-trifluorophenyl)butanoyl]-1,3-thiazolidine-2-carbonyl]amino]methyl]phenoxy]-3-methylbutanoate;hydrochloride (CID 53325324) is ethyl 2-[4-[[[3-[(3R)-3-amino-4-(2,4,5-trifluorophenyl)butanoyl]-1,3-thiazolidine-2-carbonyl]amino]methyl]phenoxy]-3-methylbutanoate;hydrochloride.

What is the SMILES notation for ethyl 2-[4-[[[3-[(3R)-3-amino-4-(2,4,5-trifluorophenyl)butanoyl]-1,3-thiazolidine-2-carbonyl]amino]methyl]phenoxy]-3-methylbutanoate;hydrochloride?

The canonical SMILES for ethyl 2-[4-[[[3-[(3R)-3-amino-4-(2,4,5-trifluorophenyl)butanoyl]-1,3-thiazolidine-2-carbonyl]amino]methyl]phenoxy]-3-methylbutanoate;hydrochloride is CCOC(=O)C(Oc1ccc(CNC(=O)C2SCCN2C(=O)C[C@H](N)Cc2cc(F)c(F)cc2F)cc1)C(C)C.Cl.

What is the InChIKey of ethyl 2-[4-[[[3-[(3R)-3-amino-4-(2,4,5-trifluorophenyl)butanoyl]-1,3-thiazolidine-2-carbonyl]amino]methyl]phenoxy]-3-methylbutanoate;hydrochloride?

The InChIKey is ARLIQBRYLXYYRV-DRJRLWMOSA-N. The full InChI is InChI=1S/C28H34F3N3O5S.ClH/c1-4-38-28(37)25(16(2)3)39-20-7-5-17(6-8-20)15-33-26(36)27-34(9-10-40-27)24(35)13-19(32)11-18-12-22(30)23(31)14-21(18)29;/h5-8,12,14,16,19,25,27H,4,9-11,13,15,32H2,1-3H3,(H,33,36);1H/t19-,25?,27?;/m1./s1.

What are the key properties of ethyl 2-[4-[[[3-[(3R)-3-amino-4-(2,4,5-trifluorophenyl)butanoyl]-1,3-thiazolidine-2-carbonyl]amino]methyl]phenoxy]-3-methylbutanoate;hydrochloride?

ethyl 2-[4-[[[3-[(3R)-3-amino-4-(2,4,5-trifluorophenyl)butanoyl]-1,3-thiazolidine-2-carbonyl]amino]methyl]phenoxy]-3-methylbutanoate;hydrochloride has a molecular weight of 618.12 g/mol, XLogP of 3.97, 12 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 2-[4-[[[3-[(3R)-3-amino-4-(2,4,5-trifluorophenyl)butanoyl]-1,3-thiazolidine-2-carbonyl]amino]methyl]phenoxy]-3-methylbutanoate;hydrochloride is sourced from PubChem (CID 53325324), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).