ethyl 6-[[[3-[(3R)-3-amino-4-(2,4,5-trifluorophenyl)butanoyl]-1,3-thiazolidine-2-carbonyl]amino]methyl]-2,3-dihydro-1,4-benzodioxine-2-carboxylate;hydrochloride

C26H29ClF3N3O6S — CID 25056617

IUPACethyl 6-[[[3-[(3R)-3-amino-4-(2,4,5-trifluorophenyl)butanoyl]-1,3-thiazolidine-2-carbonyl]amino]methyl]-2,3-dihydro-1,4-benzodioxine-2-carboxylate;hydrochloride
SMILESCCOC(=O)C1COc2cc(CNC(=O)C3SCCN3C(=O)C[C@H](N)Cc3cc(F)c(F)cc3F)ccc2O1.Cl
InChIInChI=1S/C26H28F3N3O6S.ClH/c1-2-36-26(35)22-13-37-21-7-14(3-4-20(21)38-22)12-31-24(34)25-32(5-6-39-25)23(33)10-16(30)8-15-9-18(28)19(29)11-17(15)27;/h3-4,7,9,11,16,22,25H,2,5-6,8,10,12-13,30H2,1H3,(H,31,34);1H/t16-,22?,25?;/m1./s1
InChIKeySPSJYTVMNHHFNU-MKTXYTBSSA-N
MW604.05 g/mol
LogP2.71
Rot. Bonds9

About ethyl 6-[[[3-[(3R)-3-amino-4-(2,4,5-trifluorophenyl)butanoyl]-1,3-thiazolidine-2-carbonyl]amino]methyl]-2,3-dihydro-1,4-benzodioxine-2-carboxylate;hydrochloride

ethyl 6-[[[3-[(3R)-3-amino-4-(2,4,5-trifluorophenyl)butanoyl]-1,3-thiazolidine-2-carbonyl]amino]methyl]-2,3-dihydro-1,4-benzodioxine-2-carboxylate;hydrochloride (PubChem CID 25056617) has the molecular formula C26H29ClF3N3O6S and a molecular weight of 604.05 g/mol. Its IUPAC name is ethyl 6-[[[3-[(3R)-3-amino-4-(2,4,5-trifluorophenyl)butanoyl]-1,3-thiazolidine-2-carbonyl]amino]methyl]-2,3-dihydro-1,4-benzodioxine-2-carboxylate;hydrochloride.

Molecular Properties

Compound Nameethyl 6-[[[3-[(3R)-3-amino-4-(2,4,5-trifluorophenyl)butanoyl]-1,3-thiazolidine-2-carbonyl]amino]methyl]-2,3-dihydro-1,4-benzodioxine-2-carboxylate;hydrochloride
PubChem CID25056617
Molecular FormulaC26H29ClF3N3O6S
Molecular Weight604.05 g/mol
Exact Mass603.14
IUPAC Nameethyl 6-[[[3-[(3R)-3-amino-4-(2,4,5-trifluorophenyl)butanoyl]-1,3-thiazolidine-2-carbonyl]amino]methyl]-2,3-dihydro-1,4-benzodioxine-2-carboxylate;hydrochloride
SMILESCCOC(=O)C1COc2cc(CNC(=O)C3SCCN3C(=O)C[C@H](N)Cc3cc(F)c(F)cc3F)ccc2O1.Cl
InChIInChI=1S/C26H28F3N3O6S.ClH/c1-2-36-26(35)22-13-37-21-7-14(3-4-20(21)38-22)12-31-24(34)25-32(5-6-39-25)23(33)10-16(30)8-15-9-18(28)19(29)11-17(15)27;/h3-4,7,9,11,16,22,25H,2,5-6,8,10,12-13,30H2,1H3,(H,31,34);1H/t16-,22?,25?;/m1./s1
InChIKeySPSJYTVMNHHFNU-MKTXYTBSSA-N
XLogP2.71
TPSA120.19 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500604.05
LogP ≤ 52.71
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze ethyl 6-[[[3-[(3R)-3-amino-4-(2,4,5-trifluorophenyl)butanoyl]-1,3-thiazolidine-2-carbonyl]amino]methyl]-2,3-dihydro-1,4-benzodioxine-2-carboxylate;hydrochloride with MolForge

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Frequently Asked Questions

What is the IUPAC name of ethyl 6-[[[3-[(3R)-3-amino-4-(2,4,5-trifluorophenyl)butanoyl]-1,3-thiazolidine-2-carbonyl]amino]methyl]-2,3-dihydro-1,4-benzodioxine-2-carboxylate;hydrochloride?
The IUPAC name of ethyl 6-[[[3-[(3R)-3-amino-4-(2,4,5-trifluorophenyl)butanoyl]-1,3-thiazolidine-2-carbonyl]amino]methyl]-2,3-dihydro-1,4-benzodioxine-2-carboxylate;hydrochloride (CID 25056617) is ethyl 6-[[[3-[(3R)-3-amino-4-(2,4,5-trifluorophenyl)butanoyl]-1,3-thiazolidine-2-carbonyl]amino]methyl]-2,3-dihydro-1,4-benzodioxine-2-carboxylate;hydrochloride.
What is the SMILES notation for ethyl 6-[[[3-[(3R)-3-amino-4-(2,4,5-trifluorophenyl)butanoyl]-1,3-thiazolidine-2-carbonyl]amino]methyl]-2,3-dihydro-1,4-benzodioxine-2-carboxylate;hydrochloride?
The canonical SMILES for ethyl 6-[[[3-[(3R)-3-amino-4-(2,4,5-trifluorophenyl)butanoyl]-1,3-thiazolidine-2-carbonyl]amino]methyl]-2,3-dihydro-1,4-benzodioxine-2-carboxylate;hydrochloride is CCOC(=O)C1COc2cc(CNC(=O)C3SCCN3C(=O)C[C@H](N)Cc3cc(F)c(F)cc3F)ccc2O1.Cl.
What is the InChIKey of ethyl 6-[[[3-[(3R)-3-amino-4-(2,4,5-trifluorophenyl)butanoyl]-1,3-thiazolidine-2-carbonyl]amino]methyl]-2,3-dihydro-1,4-benzodioxine-2-carboxylate;hydrochloride?
The InChIKey is SPSJYTVMNHHFNU-MKTXYTBSSA-N. The full InChI is InChI=1S/C26H28F3N3O6S.ClH/c1-2-36-26(35)22-13-37-21-7-14(3-4-20(21)38-22)12-31-24(34)25-32(5-6-39-25)23(33)10-16(30)8-15-9-18(28)19(29)11-17(15)27;/h3-4,7,9,11,16,22,25H,2,5-6,8,10,12-13,30H2,1H3,(H,31,34);1H/t16-,22?,25?;/m1./s1.
What are the key properties of ethyl 6-[[[3-[(3R)-3-amino-4-(2,4,5-trifluorophenyl)butanoyl]-1,3-thiazolidine-2-carbonyl]amino]methyl]-2,3-dihydro-1,4-benzodioxine-2-carboxylate;hydrochloride?
ethyl 6-[[[3-[(3R)-3-amino-4-(2,4,5-trifluorophenyl)butanoyl]-1,3-thiazolidine-2-carbonyl]amino]methyl]-2,3-dihydro-1,4-benzodioxine-2-carboxylate;hydrochloride has a molecular weight of 604.05 g/mol, XLogP of 2.71, 9 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 6-[[[3-[(3R)-3-amino-4-(2,4,5-trifluorophenyl)butanoyl]-1,3-thiazolidine-2-carbonyl]amino]methyl]-2,3-dihydro-1,4-benzodioxine-2-carboxylate;hydrochloride is sourced from PubChem (CID 25056617), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).