ethyl 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]butanoate

C33H42F3N3O7S — CID 57498677

About ethyl 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]butanoate

ethyl 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]butanoate (PubChem CID 57498677) has the molecular formula C33H42F3N3O7S and a molecular weight of 681.77 g/mol. Its IUPAC name is ethyl 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]butanoate.

Molecular Properties

• Compound Name: ethyl 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]butanoate
• PubChem CID: 57498677
• Molecular Formula: C33H42F3N3O7S
• Molecular Weight: 681.77 g/mol
• Exact Mass: 681.27
• IUPAC Name: ethyl 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]butanoate
• SMILES: CCOC(=O)C(Oc1ccc(CNC(=O)C2SCCN2C(=O)C[C@@H](Cc2cc(F)c(F)cc2F)NC(=O)OC(C)(C)C)cc1)C(C)C
• InChI: InChI=1S/C33H42F3N3O7S/c1-7-44-31(42)28(19(2)3)45-23-10-8-20(9-11-23)18-37-29(41)30-39(12-13-47-30)27(40)16-22(38-32(43)46-33(4,5)6)14-21-15-25(35)26(36)17-24(21)34/h8-11,15,17,19,22,28,30H,7,12-14,16,18H2,1-6H3,(H,37,41)(H,38,43)/t22-,28?,30?/m1/s1
• InChIKey: JJWTWYHCWFFNHK-UGOCBOTJSA-N
• XLogP: 5.11
• TPSA: 123.27 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 13
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	681.77
LogP ≤ 5	5.11
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of ethyl 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]butanoate?

The IUPAC name of ethyl 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]butanoate (CID 57498677) is ethyl 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]butanoate.

What is the SMILES notation for ethyl 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]butanoate?

The canonical SMILES for ethyl 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]butanoate is CCOC(=O)C(Oc1ccc(CNC(=O)C2SCCN2C(=O)C[C@@H](Cc2cc(F)c(F)cc2F)NC(=O)OC(C)(C)C)cc1)C(C)C.

What is the InChIKey of ethyl 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]butanoate?

The InChIKey is JJWTWYHCWFFNHK-UGOCBOTJSA-N. The full InChI is InChI=1S/C33H42F3N3O7S/c1-7-44-31(42)28(19(2)3)45-23-10-8-20(9-11-23)18-37-29(41)30-39(12-13-47-30)27(40)16-22(38-32(43)46-33(4,5)6)14-21-15-25(35)26(36)17-24(21)34/h8-11,15,17,19,22,28,30H,7,12-14,16,18H2,1-6H3,(H,37,41)(H,38,43)/t22-,28?,30?/m1/s1.

What are the key properties of ethyl 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]butanoate?

ethyl 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]butanoate has a molecular weight of 681.77 g/mol, XLogP of 5.11, 13 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 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]butanoate is sourced from PubChem (CID 57498677), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).