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

C27H33F3N4O4S — CID 59200111

IUPACmethyl (2R)-2-[4-[[[(2S)-3-[(3R)-3-amino-4-(2,4,5-trifluorophenyl)butanoyl]-1,3-thiazolidine-2-carbonyl]amino]methyl]anilino]-3-methylbutanoate
SMILESCOC(=O)[C@H](Nc1ccc(CNC(=O)[C@@H]2SCCN2C(=O)C[C@H](N)Cc2cc(F)c(F)cc2F)cc1)C(C)C
InChIInChI=1S/C27H33F3N4O4S/c1-15(2)24(27(37)38-3)33-19-6-4-16(5-7-19)14-32-25(36)26-34(8-9-39-26)23(35)12-18(31)10-17-11-21(29)22(30)13-20(17)28/h4-7,11,13,15,18,24,26,33H,8-10,12,14,31H2,1-3H3,(H,32,36)/t18-,24-,26+/m1/s1
InChIKeyQOFVTZWZOSRNOH-UFKXBGGNSA-N
MW566.65 g/mol
LogP3.19
Rot. Bonds11

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

methyl (2R)-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 59200111) has the molecular formula C27H33F3N4O4S and a molecular weight of 566.65 g/mol. Its IUPAC name is methyl (2R)-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 Namemethyl (2R)-2-[4-[[[(2S)-3-[(3R)-3-amino-4-(2,4,5-trifluorophenyl)butanoyl]-1,3-thiazolidine-2-carbonyl]amino]methyl]anilino]-3-methylbutanoate
PubChem CID59200111
Molecular FormulaC27H33F3N4O4S
Molecular Weight566.65 g/mol
Exact Mass566.22
IUPAC Namemethyl (2R)-2-[4-[[[(2S)-3-[(3R)-3-amino-4-(2,4,5-trifluorophenyl)butanoyl]-1,3-thiazolidine-2-carbonyl]amino]methyl]anilino]-3-methylbutanoate
SMILESCOC(=O)[C@H](Nc1ccc(CNC(=O)[C@@H]2SCCN2C(=O)C[C@H](N)Cc2cc(F)c(F)cc2F)cc1)C(C)C
InChIInChI=1S/C27H33F3N4O4S/c1-15(2)24(27(37)38-3)33-19-6-4-16(5-7-19)14-32-25(36)26-34(8-9-39-26)23(35)12-18(31)10-17-11-21(29)22(30)13-20(17)28/h4-7,11,13,15,18,24,26,33H,8-10,12,14,31H2,1-3H3,(H,32,36)/t18-,24-,26+/m1/s1
InChIKeyQOFVTZWZOSRNOH-UFKXBGGNSA-N
XLogP3.19
TPSA113.76 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500566.65
LogP ≤ 53.19
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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

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Frequently Asked Questions

What is the IUPAC name of methyl (2R)-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 methyl (2R)-2-[4-[[[(2S)-3-[(3R)-3-amino-4-(2,4,5-trifluorophenyl)butanoyl]-1,3-thiazolidine-2-carbonyl]amino]methyl]anilino]-3-methylbutanoate (CID 59200111) is methyl (2R)-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 methyl (2R)-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 methyl (2R)-2-[4-[[[(2S)-3-[(3R)-3-amino-4-(2,4,5-trifluorophenyl)butanoyl]-1,3-thiazolidine-2-carbonyl]amino]methyl]anilino]-3-methylbutanoate is COC(=O)[C@H](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 methyl (2R)-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 QOFVTZWZOSRNOH-UFKXBGGNSA-N. The full InChI is InChI=1S/C27H33F3N4O4S/c1-15(2)24(27(37)38-3)33-19-6-4-16(5-7-19)14-32-25(36)26-34(8-9-39-26)23(35)12-18(31)10-17-11-21(29)22(30)13-20(17)28/h4-7,11,13,15,18,24,26,33H,8-10,12,14,31H2,1-3H3,(H,32,36)/t18-,24-,26+/m1/s1.
What are the key properties of methyl (2R)-2-[4-[[[(2S)-3-[(3R)-3-amino-4-(2,4,5-trifluorophenyl)butanoyl]-1,3-thiazolidine-2-carbonyl]amino]methyl]anilino]-3-methylbutanoate?
methyl (2R)-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 566.65 g/mol, XLogP of 3.19, 11 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2R)-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 59200111), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).