2-[4-[[[3-[(3R)-3-amino-4-(2,4,5-trifluorophenyl)butanoyl]-1,3-thiazolidine-2-carbonyl]amino]methyl]phenoxy]-3-methylbutanoic acid;3-methyl-2-[4-[[[3-[(3R)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-(2,4,5-trifluorophenyl)butanoyl]-1,3-thiazolidine-2-carbonyl]amino]methyl]phenoxy]butanoic acid;hydrochloride

C57H69ClF6N6O12S2 — CID 160550104

About 2-[4-[[[3-[(3R)-3-amino-4-(2,4,5-trifluorophenyl)butanoyl]-1,3-thiazolidine-2-carbonyl]amino]methyl]phenoxy]-3-methylbutanoic acid;3-methyl-2-[4-[[[3-[(3R)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-(2,4,5-trifluorophenyl)butanoyl]-1,3-thiazolidine-2-carbonyl]amino]methyl]phenoxy]butanoic acid;hydrochloride

2-[4-[[[3-[(3R)-3-amino-4-(2,4,5-trifluorophenyl)butanoyl]-1,3-thiazolidine-2-carbonyl]amino]methyl]phenoxy]-3-methylbutanoic acid;3-methyl-2-[4-[[[3-[(3R)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-(2,4,5-trifluorophenyl)butanoyl]-1,3-thiazolidine-2-carbonyl]amino]methyl]phenoxy]butanoic acid;hydrochloride (PubChem CID 160550104) has the molecular formula C57H69ClF6N6O12S2 and a molecular weight of 1243.78 g/mol. Its IUPAC name is 2-[4-[[[3-[(3R)-3-amino-4-(2,4,5-trifluorophenyl)butanoyl]-1,3-thiazolidine-2-carbonyl]amino]methyl]phenoxy]-3-methylbutanoic acid;3-methyl-2-[4-[[[3-[(3R)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-(2,4,5-trifluorophenyl)butanoyl]-1,3-thiazolidine-2-carbonyl]amino]methyl]phenoxy]butanoic acid;hydrochloride.

Molecular Properties

• Compound Name: 2-[4-[[[3-[(3R)-3-amino-4-(2,4,5-trifluorophenyl)butanoyl]-1,3-thiazolidine-2-carbonyl]amino]methyl]phenoxy]-3-methylbutanoic acid;3-methyl-2-[4-[[[3-[(3R)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-(2,4,5-trifluorophenyl)butanoyl]-1,3-thiazolidine-2-carbonyl]amino]methyl]phenoxy]butanoic acid;hydrochloride
• PubChem CID: 160550104
• Molecular Formula: C57H69ClF6N6O12S2
• Molecular Weight: 1243.78 g/mol
• Exact Mass: 1242.40
• IUPAC Name: 2-[4-[[[3-[(3R)-3-amino-4-(2,4,5-trifluorophenyl)butanoyl]-1,3-thiazolidine-2-carbonyl]amino]methyl]phenoxy]-3-methylbutanoic acid;3-methyl-2-[4-[[[3-[(3R)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-(2,4,5-trifluorophenyl)butanoyl]-1,3-thiazolidine-2-carbonyl]amino]methyl]phenoxy]butanoic acid;hydrochloride
• SMILES: CC(C)C(Oc1ccc(CNC(=O)C2SCCN2C(=O)C[C@@H](Cc2cc(F)c(F)cc2F)NC(=O)OC(C)(C)C)cc1)C(=O)O.CC(C)C(Oc1ccc(CNC(=O)C2SCCN2C(=O)C[C@H](N)Cc2cc(F)c(F)cc2F)cc1)C(=O)O.Cl
• InChI: InChI=1S/C31H38F3N3O7S.C26H30F3N3O5S.ClH/c1-17(2)26(29(40)41)43-21-8-6-18(7-9-21)16-35-27(39)28-37(10-11-45-28)25(38)14-20(36-30(42)44-31(3,4)5)12-19-13-23(33)24(34)15-22(19)32;1-14(2)23(26(35)36)37-18-5-3-15(4-6-18)13-31-24(34)25-32(7-8-38-25)22(33)11-17(30)9-16-10-20(28)21(29)12-19(16)27;/h6-9,13,15,17,20,26,28H,10-12,14,16H2,1-5H3,(H,35,39)(H,36,42)(H,40,41);3-6,10,12,14,17,23,25H,7-9,11,13,30H2,1-2H3,(H,31,34)(H,35,36);1H/t20-,26?,28?;17-,23?,25?;/m11./s1
• InChIKey: WRANHYCWXHBEKB-KLLLWNLZSA-N
• XLogP: 8.13
• TPSA: 256.23 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 13
• Rotatable Bonds: 23
• Heavy Atoms: 84
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1243.78
LogP ≤ 5	8.13
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[4-[[[3-[(3R)-3-amino-4-(2,4,5-trifluorophenyl)butanoyl]-1,3-thiazolidine-2-carbonyl]amino]methyl]phenoxy]-3-methylbutanoic acid;3-methyl-2-[4-[[[3-[(3R)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-(2,4,5-trifluorophenyl)butanoyl]-1,3-thiazolidine-2-carbonyl]amino]methyl]phenoxy]butanoic acid;hydrochloride?

The IUPAC name of 2-[4-[[[3-[(3R)-3-amino-4-(2,4,5-trifluorophenyl)butanoyl]-1,3-thiazolidine-2-carbonyl]amino]methyl]phenoxy]-3-methylbutanoic acid;3-methyl-2-[4-[[[3-[(3R)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-(2,4,5-trifluorophenyl)butanoyl]-1,3-thiazolidine-2-carbonyl]amino]methyl]phenoxy]butanoic acid;hydrochloride (CID 160550104) is 2-[4-[[[3-[(3R)-3-amino-4-(2,4,5-trifluorophenyl)butanoyl]-1,3-thiazolidine-2-carbonyl]amino]methyl]phenoxy]-3-methylbutanoic acid;3-methyl-2-[4-[[[3-[(3R)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-(2,4,5-trifluorophenyl)butanoyl]-1,3-thiazolidine-2-carbonyl]amino]methyl]phenoxy]butanoic acid;hydrochloride.

What is the SMILES notation for 2-[4-[[[3-[(3R)-3-amino-4-(2,4,5-trifluorophenyl)butanoyl]-1,3-thiazolidine-2-carbonyl]amino]methyl]phenoxy]-3-methylbutanoic acid;3-methyl-2-[4-[[[3-[(3R)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-(2,4,5-trifluorophenyl)butanoyl]-1,3-thiazolidine-2-carbonyl]amino]methyl]phenoxy]butanoic acid;hydrochloride?

The canonical SMILES for 2-[4-[[[3-[(3R)-3-amino-4-(2,4,5-trifluorophenyl)butanoyl]-1,3-thiazolidine-2-carbonyl]amino]methyl]phenoxy]-3-methylbutanoic acid;3-methyl-2-[4-[[[3-[(3R)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-(2,4,5-trifluorophenyl)butanoyl]-1,3-thiazolidine-2-carbonyl]amino]methyl]phenoxy]butanoic acid;hydrochloride is CC(C)C(Oc1ccc(CNC(=O)C2SCCN2C(=O)C[C@@H](Cc2cc(F)c(F)cc2F)NC(=O)OC(C)(C)C)cc1)C(=O)O.CC(C)C(Oc1ccc(CNC(=O)C2SCCN2C(=O)C[C@H](N)Cc2cc(F)c(F)cc2F)cc1)C(=O)O.Cl.

What is the InChIKey of 2-[4-[[[3-[(3R)-3-amino-4-(2,4,5-trifluorophenyl)butanoyl]-1,3-thiazolidine-2-carbonyl]amino]methyl]phenoxy]-3-methylbutanoic acid;3-methyl-2-[4-[[[3-[(3R)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-(2,4,5-trifluorophenyl)butanoyl]-1,3-thiazolidine-2-carbonyl]amino]methyl]phenoxy]butanoic acid;hydrochloride?

The InChIKey is WRANHYCWXHBEKB-KLLLWNLZSA-N. The full InChI is InChI=1S/C31H38F3N3O7S.C26H30F3N3O5S.ClH/c1-17(2)26(29(40)41)43-21-8-6-18(7-9-21)16-35-27(39)28-37(10-11-45-28)25(38)14-20(36-30(42)44-31(3,4)5)12-19-13-23(33)24(34)15-22(19)32;1-14(2)23(26(35)36)37-18-5-3-15(4-6-18)13-31-24(34)25-32(7-8-38-25)22(33)11-17(30)9-16-10-20(28)21(29)12-19(16)27;/h6-9,13,15,17,20,26,28H,10-12,14,16H2,1-5H3,(H,35,39)(H,36,42)(H,40,41);3-6,10,12,14,17,23,25H,7-9,11,13,30H2,1-2H3,(H,31,34)(H,35,36);1H/t20-,26?,28?;17-,23?,25?;/m11./s1.

What are the key properties of 2-[4-[[[3-[(3R)-3-amino-4-(2,4,5-trifluorophenyl)butanoyl]-1,3-thiazolidine-2-carbonyl]amino]methyl]phenoxy]-3-methylbutanoic acid;3-methyl-2-[4-[[[3-[(3R)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-(2,4,5-trifluorophenyl)butanoyl]-1,3-thiazolidine-2-carbonyl]amino]methyl]phenoxy]butanoic acid;hydrochloride?

2-[4-[[[3-[(3R)-3-amino-4-(2,4,5-trifluorophenyl)butanoyl]-1,3-thiazolidine-2-carbonyl]amino]methyl]phenoxy]-3-methylbutanoic acid;3-methyl-2-[4-[[[3-[(3R)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-(2,4,5-trifluorophenyl)butanoyl]-1,3-thiazolidine-2-carbonyl]amino]methyl]phenoxy]butanoic acid;hydrochloride has a molecular weight of 1243.78 g/mol, XLogP of 8.13, 23 rotatable bonds, 6 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-[[[3-[(3R)-3-amino-4-(2,4,5-trifluorophenyl)butanoyl]-1,3-thiazolidine-2-carbonyl]amino]methyl]phenoxy]-3-methylbutanoic acid;3-methyl-2-[4-[[[3-[(3R)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-(2,4,5-trifluorophenyl)butanoyl]-1,3-thiazolidine-2-carbonyl]amino]methyl]phenoxy]butanoic acid;hydrochloride is sourced from PubChem (CID 160550104), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).