[2-[[2-amino-6-[(2-imino-5-methyl-1,3-oxazol-3-yl)methyl]phenyl]carbamoylsulfanylamino]-2-[3-(trifluoromethyl)phenyl]propyl] 2,2-dimethylpropanoate

C27H32F3N5O4S — CID 175520827

IUPAC[2-[[2-amino-6-[(2-imino-5-methyl-1,3-oxazol-3-yl)methyl]phenyl]carbamoylsulfanylamino]-2-[3-(trifluoromethyl)phenyl]propyl] 2,2-dimethylpropanoate
SMILES[H]/N=c1\oc(C)cn1Cc1cccc(N)c1NC(=O)SNC(C)(COC(=O)C(C)(C)C)c1cccc(C(F)(F)F)c1
InChIInChI=1S/C27H32F3N5O4S/c1-16-13-35(23(32)39-16)14-17-8-6-11-20(31)21(17)33-24(37)40-34-26(5,15-38-22(36)25(2,3)4)18-9-7-10-19(12-18)27(28,29)30/h6-13,32,34H,14-15,31H2,1-5H3,(H,33,37)/b32-23-
InChIKeyJZYDTHUUHONJTQ-SJIPCVTESA-N
MW579.65 g/mol
LogP5.79
Rot. Bonds8

About [2-[[2-amino-6-[(2-imino-5-methyl-1,3-oxazol-3-yl)methyl]phenyl]carbamoylsulfanylamino]-2-[3-(trifluoromethyl)phenyl]propyl] 2,2-dimethylpropanoate

[2-[[2-amino-6-[(2-imino-5-methyl-1,3-oxazol-3-yl)methyl]phenyl]carbamoylsulfanylamino]-2-[3-(trifluoromethyl)phenyl]propyl] 2,2-dimethylpropanoate (PubChem CID 175520827) has the molecular formula C27H32F3N5O4S and a molecular weight of 579.65 g/mol. Its IUPAC name is [2-[[2-amino-6-[(2-imino-5-methyl-1,3-oxazol-3-yl)methyl]phenyl]carbamoylsulfanylamino]-2-[3-(trifluoromethyl)phenyl]propyl] 2,2-dimethylpropanoate.

Molecular Properties

Compound Name[2-[[2-amino-6-[(2-imino-5-methyl-1,3-oxazol-3-yl)methyl]phenyl]carbamoylsulfanylamino]-2-[3-(trifluoromethyl)phenyl]propyl] 2,2-dimethylpropanoate
PubChem CID175520827
Molecular FormulaC27H32F3N5O4S
Molecular Weight579.65 g/mol
Exact Mass579.21
IUPAC Name[2-[[2-amino-6-[(2-imino-5-methyl-1,3-oxazol-3-yl)methyl]phenyl]carbamoylsulfanylamino]-2-[3-(trifluoromethyl)phenyl]propyl] 2,2-dimethylpropanoate
SMILES[H]/N=c1\oc(C)cn1Cc1cccc(N)c1NC(=O)SNC(C)(COC(=O)C(C)(C)C)c1cccc(C(F)(F)F)c1
InChIInChI=1S/C27H32F3N5O4S/c1-16-13-35(23(32)39-16)14-17-8-6-11-20(31)21(17)33-24(37)40-34-26(5,15-38-22(36)25(2,3)4)18-9-7-10-19(12-18)27(28,29)30/h6-13,32,34H,14-15,31H2,1-5H3,(H,33,37)/b32-23-
InChIKeyJZYDTHUUHONJTQ-SJIPCVTESA-N
XLogP5.79
TPSA135.37 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500579.65
LogP ≤ 55.79
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'sulphur_nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'thioester', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [2-[[2-amino-6-[(2-imino-5-methyl-1,3-oxazol-3-yl)methyl]phenyl]carbamoylsulfanylamino]-2-[3-(trifluoromethyl)phenyl]propyl] 2,2-dimethylpropanoate?
The IUPAC name of [2-[[2-amino-6-[(2-imino-5-methyl-1,3-oxazol-3-yl)methyl]phenyl]carbamoylsulfanylamino]-2-[3-(trifluoromethyl)phenyl]propyl] 2,2-dimethylpropanoate (CID 175520827) is [2-[[2-amino-6-[(2-imino-5-methyl-1,3-oxazol-3-yl)methyl]phenyl]carbamoylsulfanylamino]-2-[3-(trifluoromethyl)phenyl]propyl] 2,2-dimethylpropanoate.
What is the SMILES notation for [2-[[2-amino-6-[(2-imino-5-methyl-1,3-oxazol-3-yl)methyl]phenyl]carbamoylsulfanylamino]-2-[3-(trifluoromethyl)phenyl]propyl] 2,2-dimethylpropanoate?
The canonical SMILES for [2-[[2-amino-6-[(2-imino-5-methyl-1,3-oxazol-3-yl)methyl]phenyl]carbamoylsulfanylamino]-2-[3-(trifluoromethyl)phenyl]propyl] 2,2-dimethylpropanoate is [H]/N=c1\oc(C)cn1Cc1cccc(N)c1NC(=O)SNC(C)(COC(=O)C(C)(C)C)c1cccc(C(F)(F)F)c1.
What is the InChIKey of [2-[[2-amino-6-[(2-imino-5-methyl-1,3-oxazol-3-yl)methyl]phenyl]carbamoylsulfanylamino]-2-[3-(trifluoromethyl)phenyl]propyl] 2,2-dimethylpropanoate?
The InChIKey is JZYDTHUUHONJTQ-SJIPCVTESA-N. The full InChI is InChI=1S/C27H32F3N5O4S/c1-16-13-35(23(32)39-16)14-17-8-6-11-20(31)21(17)33-24(37)40-34-26(5,15-38-22(36)25(2,3)4)18-9-7-10-19(12-18)27(28,29)30/h6-13,32,34H,14-15,31H2,1-5H3,(H,33,37)/b32-23-.
What are the key properties of [2-[[2-amino-6-[(2-imino-5-methyl-1,3-oxazol-3-yl)methyl]phenyl]carbamoylsulfanylamino]-2-[3-(trifluoromethyl)phenyl]propyl] 2,2-dimethylpropanoate?
[2-[[2-amino-6-[(2-imino-5-methyl-1,3-oxazol-3-yl)methyl]phenyl]carbamoylsulfanylamino]-2-[3-(trifluoromethyl)phenyl]propyl] 2,2-dimethylpropanoate has a molecular weight of 579.65 g/mol, XLogP of 5.79, 8 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[[2-amino-6-[(2-imino-5-methyl-1,3-oxazol-3-yl)methyl]phenyl]carbamoylsulfanylamino]-2-[3-(trifluoromethyl)phenyl]propyl] 2,2-dimethylpropanoate is sourced from PubChem (CID 175520827), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).