methyl (2E)-2-[[[amino-[(3R)-3-[(4-propan-2-ylphenyl)methylcarbamoyl]-4-[4-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]methylidene]amino]methylidene]-3-methylbut-3-enoate

C30H36F3N5O5S — CID 89217099

IUPACmethyl (2E)-2-[[[amino-[(3R)-3-[(4-propan-2-ylphenyl)methylcarbamoyl]-4-[4-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]methylidene]amino]methylidene]-3-methylbut-3-enoate
SMILESC=C(C)/C(=C\N=C(/N)N1CCN(S(=O)(=O)c2ccc(C(F)(F)F)cc2)[C@@H](C(=O)NCc2ccc(C(C)C)cc2)C1)C(=O)OC
InChIInChI=1S/C30H36F3N5O5S/c1-19(2)22-8-6-21(7-9-22)16-35-27(39)26-18-37(29(34)36-17-25(20(3)4)28(40)43-5)14-15-38(26)44(41,42)24-12-10-23(11-13-24)30(31,32)33/h6-13,17,19,26H,3,14-16,18H2,1-2,4-5H3,(H2,34,36)(H,35,39)/b25-17+/t26-/m1/s1
InChIKeyMFCXYSAMLOMFGI-SIYKBWGXSA-N
MW635.71 g/mol
LogP3.77
Rot. Bonds9

About methyl (2E)-2-[[[amino-[(3R)-3-[(4-propan-2-ylphenyl)methylcarbamoyl]-4-[4-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]methylidene]amino]methylidene]-3-methylbut-3-enoate

methyl (2E)-2-[[[amino-[(3R)-3-[(4-propan-2-ylphenyl)methylcarbamoyl]-4-[4-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]methylidene]amino]methylidene]-3-methylbut-3-enoate (PubChem CID 89217099) has the molecular formula C30H36F3N5O5S and a molecular weight of 635.71 g/mol. Its IUPAC name is methyl (2E)-2-[[[amino-[(3R)-3-[(4-propan-2-ylphenyl)methylcarbamoyl]-4-[4-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]methylidene]amino]methylidene]-3-methylbut-3-enoate.

Molecular Properties

Compound Namemethyl (2E)-2-[[[amino-[(3R)-3-[(4-propan-2-ylphenyl)methylcarbamoyl]-4-[4-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]methylidene]amino]methylidene]-3-methylbut-3-enoate
PubChem CID89217099
Molecular FormulaC30H36F3N5O5S
Molecular Weight635.71 g/mol
Exact Mass635.24
IUPAC Namemethyl (2E)-2-[[[amino-[(3R)-3-[(4-propan-2-ylphenyl)methylcarbamoyl]-4-[4-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]methylidene]amino]methylidene]-3-methylbut-3-enoate
SMILESC=C(C)/C(=C\N=C(/N)N1CCN(S(=O)(=O)c2ccc(C(F)(F)F)cc2)[C@@H](C(=O)NCc2ccc(C(C)C)cc2)C1)C(=O)OC
InChIInChI=1S/C30H36F3N5O5S/c1-19(2)22-8-6-21(7-9-22)16-35-27(39)26-18-37(29(34)36-17-25(20(3)4)28(40)43-5)14-15-38(26)44(41,42)24-12-10-23(11-13-24)30(31,32)33/h6-13,17,19,26H,3,14-16,18H2,1-2,4-5H3,(H2,34,36)(H,35,39)/b25-17+/t26-/m1/s1
InChIKeyMFCXYSAMLOMFGI-SIYKBWGXSA-N
XLogP3.77
TPSA134.40 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms44
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500635.71
LogP ≤ 53.77
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

Analyze methyl (2E)-2-[[[amino-[(3R)-3-[(4-propan-2-ylphenyl)methylcarbamoyl]-4-[4-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]methylidene]amino]methylidene]-3-methylbut-3-enoate with MolForge

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Related Compounds

(2R)-4-acetyl-1-(4-propan-2-ylphenyl)sulfonyl-N-[[4-(trifluoromethyl)phenyl]methyl]piperazine-2-carboxamide
CID 25056318
(2R)-4-acetyl-N-[(4-propan-2-ylphenyl)methyl]-1-[4-(trifluoromethyl)phenyl]sulfonylpiperazine-2-carboxamide
CID 67409247
4-(4-propan-2-ylphenyl)sulfonyl-3-[[4-(trifluoromethyl)phenyl]methylcarbamoyl]piperazine-1-carboxylic acid
CID 69101937
4-formyl-1-(4-propan-2-ylphenyl)sulfonyl-N-[[4-(trifluoromethyl)phenyl]methyl]piperazine-2-carboxamide
CID 25053990
(3R)-1-N-benzyl-3-N-[(4-propan-2-ylphenyl)methyl]-4-[4-(trifluoromethyl)phenyl]sulfonylpiperazine-1,3-dicarboxamide
CID 67409830
4-methylsulfonyl-1-(4-propan-2-ylphenyl)sulfonyl-N-[[4-(trifluoromethyl)phenyl]methyl]piperazine-2-carboxamide
CID 25056317
(2R)-4-(2-cyanoacetyl)-N-[(4-propan-2-ylphenyl)methyl]-1-[4-(trifluoromethyl)phenyl]sulfonylpiperazine-2-carboxamide
CID 67410807
ethyl 7-oxo-7-[(3R)-3-[(4-propan-2-ylphenyl)methylcarbamoyl]-4-[4-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]heptanoate
CID 67407464
(3R)-1-N-(1,3,4-oxadiazol-2-yl)-3-N-[(4-propan-2-ylphenyl)methyl]-4-[4-(trifluoromethyl)phenyl]sulfonylpiperazine-1,3-dicarboxamide
CID 67410897
4-acetyl-N-[(4-aminophenyl)methyl]-1-(4-propan-2-ylphenyl)sulfonylpiperazine-2-carboxamide
CID 25055274
(2R)-4-(2-imidazol-1-ylacetyl)-N-[(4-propan-2-ylphenyl)methyl]-1-[4-(trifluoromethyl)phenyl]sulfonylpiperazine-2-carboxamide
CID 67409579
ethyl 2-[4-[[3-[(4-propan-2-ylphenyl)methylcarbamoyl]-4-[4-(trifluoromethyl)phenyl]sulfonylpiperazine-1-carbonyl]amino]phenoxy]acetate
CID 67408712

Frequently Asked Questions

What is the IUPAC name of methyl (2E)-2-[[[amino-[(3R)-3-[(4-propan-2-ylphenyl)methylcarbamoyl]-4-[4-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]methylidene]amino]methylidene]-3-methylbut-3-enoate?
The IUPAC name of methyl (2E)-2-[[[amino-[(3R)-3-[(4-propan-2-ylphenyl)methylcarbamoyl]-4-[4-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]methylidene]amino]methylidene]-3-methylbut-3-enoate (CID 89217099) is methyl (2E)-2-[[[amino-[(3R)-3-[(4-propan-2-ylphenyl)methylcarbamoyl]-4-[4-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]methylidene]amino]methylidene]-3-methylbut-3-enoate.
What is the SMILES notation for methyl (2E)-2-[[[amino-[(3R)-3-[(4-propan-2-ylphenyl)methylcarbamoyl]-4-[4-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]methylidene]amino]methylidene]-3-methylbut-3-enoate?
The canonical SMILES for methyl (2E)-2-[[[amino-[(3R)-3-[(4-propan-2-ylphenyl)methylcarbamoyl]-4-[4-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]methylidene]amino]methylidene]-3-methylbut-3-enoate is C=C(C)/C(=C\N=C(/N)N1CCN(S(=O)(=O)c2ccc(C(F)(F)F)cc2)[C@@H](C(=O)NCc2ccc(C(C)C)cc2)C1)C(=O)OC.
What is the InChIKey of methyl (2E)-2-[[[amino-[(3R)-3-[(4-propan-2-ylphenyl)methylcarbamoyl]-4-[4-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]methylidene]amino]methylidene]-3-methylbut-3-enoate?
The InChIKey is MFCXYSAMLOMFGI-SIYKBWGXSA-N. The full InChI is InChI=1S/C30H36F3N5O5S/c1-19(2)22-8-6-21(7-9-22)16-35-27(39)26-18-37(29(34)36-17-25(20(3)4)28(40)43-5)14-15-38(26)44(41,42)24-12-10-23(11-13-24)30(31,32)33/h6-13,17,19,26H,3,14-16,18H2,1-2,4-5H3,(H2,34,36)(H,35,39)/b25-17+/t26-/m1/s1.
What are the key properties of methyl (2E)-2-[[[amino-[(3R)-3-[(4-propan-2-ylphenyl)methylcarbamoyl]-4-[4-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]methylidene]amino]methylidene]-3-methylbut-3-enoate?
methyl (2E)-2-[[[amino-[(3R)-3-[(4-propan-2-ylphenyl)methylcarbamoyl]-4-[4-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]methylidene]amino]methylidene]-3-methylbut-3-enoate has a molecular weight of 635.71 g/mol, XLogP of 3.77, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2E)-2-[[[amino-[(3R)-3-[(4-propan-2-ylphenyl)methylcarbamoyl]-4-[4-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]methylidene]amino]methylidene]-3-methylbut-3-enoate is sourced from PubChem (CID 89217099), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).