propan-2-yl 2-[4-[[[(2S)-3-[(3R)-3-amino-4-(2,4,5-trifluorophenyl)butanoyl]-1,3-thiazolidine-2-carbonyl]amino]methyl]anilino]-3-methylbutanoate

About propan-2-yl 2-[4-[[[(2S)-3-[(3R)-3-amino-4-(2,4,5-trifluorophenyl)butanoyl]-1,3-thiazolidine-2-carbonyl]amino]methyl]anilino]-3-methylbutanoate

propan-2-yl 2-[4-[[[(2S)-3-[(3R)-3-amino-4-(2,4,5-trifluorophenyl)butanoyl]-1,3-thiazolidine-2-carbonyl]amino]methyl]anilino]-3-methylbutanoate (PubChem CID 67055188) has the molecular formula C29H37F3N4O4S and a molecular weight of 594.70 g/mol. Its IUPAC name is propan-2-yl 2-[4-[[[(2S)-3-[(3R)-3-amino-4-(2,4,5-trifluorophenyl)butanoyl]-1,3-thiazolidine-2-carbonyl]amino]methyl]anilino]-3-methylbutanoate.

Molecular Properties

Compound Name	propan-2-yl 2-[4-[[[(2S)-3-[(3R)-3-amino-4-(2,4,5-trifluorophenyl)butanoyl]-1,3-thiazolidine-2-carbonyl]amino]methyl]anilino]-3-methylbutanoate
PubChem CID	67055188
Molecular Formula	C29H37F3N4O4S
Molecular Weight	594.70 g/mol
Exact Mass	594.25
IUPAC Name	propan-2-yl 2-[4-[[[(2S)-3-[(3R)-3-amino-4-(2,4,5-trifluorophenyl)butanoyl]-1,3-thiazolidine-2-carbonyl]amino]methyl]anilino]-3-methylbutanoate
SMILES	CC(C)OC(=O)C(Nc1ccc(CNC(=O)[C@@H]2SCCN2C(=O)C[C@H](N)Cc2cc(F)c(F)cc2F)cc1)C(C)C
InChI	InChI=1S/C29H37F3N4O4S/c1-16(2)26(29(39)40-17(3)4)35-21-7-5-18(6-8-21)15-34-27(38)28-36(9-10-41-28)25(37)13-20(33)11-19-12-23(31)24(32)14-22(19)30/h5-8,12,14,16-17,20,26,28,35H,9-11,13,15,33H2,1-4H3,(H,34,38)/t20-,26?,28+/m1/s1
InChIKey	FBCBSWNLSNUXJV-GVEVBEQQSA-N
XLogP	3.97
TPSA	113.76 Å²
H-Bond Donors	3
H-Bond Acceptors	7
Rotatable Bonds	12
Heavy Atoms	41
Complexity	—

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	594.70
LogP ≤ 5	3.97
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Related Compounds

Frequently Asked Questions

What is the IUPAC name of propan-2-yl 2-[4-[[[(2S)-3-[(3R)-3-amino-4-(2,4,5-trifluorophenyl)butanoyl]-1,3-thiazolidine-2-carbonyl]amino]methyl]anilino]-3-methylbutanoate?

The IUPAC name of propan-2-yl 2-[4-[[[(2S)-3-[(3R)-3-amino-4-(2,4,5-trifluorophenyl)butanoyl]-1,3-thiazolidine-2-carbonyl]amino]methyl]anilino]-3-methylbutanoate (CID 67055188) is propan-2-yl 2-[4-[[[(2S)-3-[(3R)-3-amino-4-(2,4,5-trifluorophenyl)butanoyl]-1,3-thiazolidine-2-carbonyl]amino]methyl]anilino]-3-methylbutanoate.

What is the SMILES notation for propan-2-yl 2-[4-[[[(2S)-3-[(3R)-3-amino-4-(2,4,5-trifluorophenyl)butanoyl]-1,3-thiazolidine-2-carbonyl]amino]methyl]anilino]-3-methylbutanoate?

The canonical SMILES for propan-2-yl 2-[4-[[[(2S)-3-[(3R)-3-amino-4-(2,4,5-trifluorophenyl)butanoyl]-1,3-thiazolidine-2-carbonyl]amino]methyl]anilino]-3-methylbutanoate is CC(C)OC(=O)C(Nc1ccc(CNC(=O)[C@@H]2SCCN2C(=O)C[C@H](N)Cc2cc(F)c(F)cc2F)cc1)C(C)C.

What is the InChIKey of propan-2-yl 2-[4-[[[(2S)-3-[(3R)-3-amino-4-(2,4,5-trifluorophenyl)butanoyl]-1,3-thiazolidine-2-carbonyl]amino]methyl]anilino]-3-methylbutanoate?

The InChIKey is FBCBSWNLSNUXJV-GVEVBEQQSA-N. The full InChI is InChI=1S/C29H37F3N4O4S/c1-16(2)26(29(39)40-17(3)4)35-21-7-5-18(6-8-21)15-34-27(38)28-36(9-10-41-28)25(37)13-20(33)11-19-12-23(31)24(32)14-22(19)30/h5-8,12,14,16-17,20,26,28,35H,9-11,13,15,33H2,1-4H3,(H,34,38)/t20-,26?,28+/m1/s1.

What are the key properties of propan-2-yl 2-[4-[[[(2S)-3-[(3R)-3-amino-4-(2,4,5-trifluorophenyl)butanoyl]-1,3-thiazolidine-2-carbonyl]amino]methyl]anilino]-3-methylbutanoate?

propan-2-yl 2-[4-[[[(2S)-3-[(3R)-3-amino-4-(2,4,5-trifluorophenyl)butanoyl]-1,3-thiazolidine-2-carbonyl]amino]methyl]anilino]-3-methylbutanoate has a molecular weight of 594.70 g/mol, XLogP of 3.97, 12 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for propan-2-yl 2-[4-[[[(2S)-3-[(3R)-3-amino-4-(2,4,5-trifluorophenyl)butanoyl]-1,3-thiazolidine-2-carbonyl]amino]methyl]anilino]-3-methylbutanoate is sourced from PubChem (CID 67055188), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).