tert-butyl N-[(Z,2Z)-4-amino-2-[amino(imidazol-1-yl)methylidene]-5-oxopent-3-enyl]carbamate;methyl 4,5-difluoro-2-(methylamino)benzoate

C23H30F2N6O5 — CID 156642632

IUPACtert-butyl N-[(Z,2Z)-4-amino-2-[amino(imidazol-1-yl)methylidene]-5-oxopent-3-enyl]carbamate;methyl 4,5-difluoro-2-(methylamino)benzoate
SMILESCC(C)(C)OC(=O)NCC(/C=C(\N)C=O)=C(/N)n1ccnc1.CNc1cc(F)c(F)cc1C(=O)OC
InChIInChI=1S/C14H21N5O3.C9H9F2NO2/c1-14(2,3)22-13(21)18-7-10(6-11(15)8-20)12(16)19-5-4-17-9-19;1-12-8-4-7(11)6(10)3-5(8)9(13)14-2/h4-6,8-9H,7,15-16H2,1-3H3,(H,18,21);3-4,12H,1-2H3/b11-6-,12-10-;
InChIKeyDWFIFDXXSZAGSZ-CGCRXJPMSA-N
MW508.53 g/mol
LogP2.37
Rot. Bonds7

About tert-butyl N-[(Z,2Z)-4-amino-2-[amino(imidazol-1-yl)methylidene]-5-oxopent-3-enyl]carbamate;methyl 4,5-difluoro-2-(methylamino)benzoate

tert-butyl N-[(Z,2Z)-4-amino-2-[amino(imidazol-1-yl)methylidene]-5-oxopent-3-enyl]carbamate;methyl 4,5-difluoro-2-(methylamino)benzoate (PubChem CID 156642632) has the molecular formula C23H30F2N6O5 and a molecular weight of 508.53 g/mol. Its IUPAC name is tert-butyl N-[(Z,2Z)-4-amino-2-[amino(imidazol-1-yl)methylidene]-5-oxopent-3-enyl]carbamate;methyl 4,5-difluoro-2-(methylamino)benzoate.

Molecular Properties

Compound Nametert-butyl N-[(Z,2Z)-4-amino-2-[amino(imidazol-1-yl)methylidene]-5-oxopent-3-enyl]carbamate;methyl 4,5-difluoro-2-(methylamino)benzoate
PubChem CID156642632
Molecular FormulaC23H30F2N6O5
Molecular Weight508.53 g/mol
Exact Mass508.22
IUPAC Nametert-butyl N-[(Z,2Z)-4-amino-2-[amino(imidazol-1-yl)methylidene]-5-oxopent-3-enyl]carbamate;methyl 4,5-difluoro-2-(methylamino)benzoate
SMILESCC(C)(C)OC(=O)NCC(/C=C(\N)C=O)=C(/N)n1ccnc1.CNc1cc(F)c(F)cc1C(=O)OC
InChIInChI=1S/C14H21N5O3.C9H9F2NO2/c1-14(2,3)22-13(21)18-7-10(6-11(15)8-20)12(16)19-5-4-17-9-19;1-12-8-4-7(11)6(10)3-5(8)9(13)14-2/h4-6,8-9H,7,15-16H2,1-3H3,(H,18,21);3-4,12H,1-2H3/b11-6-,12-10-;
InChIKeyDWFIFDXXSZAGSZ-CGCRXJPMSA-N
XLogP2.37
TPSA163.59 Ų
H-Bond Donors4
H-Bond Acceptors10
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500508.53
LogP ≤ 52.37
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

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Related Compounds

acetic acid;bis((2Z,4E)-2,5-diamino-5-imidazol-1-ylpenta-2,4-dienal);4-fluoro-5-[3-[2-fluoro-4-(methylamino)phenyl]propyl]-2-(methylamino)benzoic acid
CID 162752055
4-[2-[4-carboxy-2-cyano-5-(methylamino)phenoxy]ethyl]-5-fluoro-2-(methylamino)benzoic acid;bis((2Z,4E)-2,5-diamino-5-imidazol-1-ylpenta-2,4-dienal)
CID 162752186
tert-butyl N-[4-(4-carbamoyl-5-fluoro-2-methoxyanilino)but-2-enyl]carbamate
CID 175344554
tert-butyl N-[5-(carbamoylamino)-1-imidazol-1-yl-1-oxopentan-2-yl]carbamate
CID 175186155
tert-butyl N-(2-imidazol-1-ylpropyl)carbamate
CID 151187469
tert-butyl N-[3-(2,5-difluorophenyl)-2-oxopropyl]carbamate;molecular hydrogen
CID 143562529
methyl 2-fluoro-5-[3-[(2-methylpropan-2-yl)oxycarbonylamino]prop-1-ynyl]benzoate
CID 152819284
tert-butyl (2S)-5-(imidazole-1-carbonylamino)-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoate
CID 10571966
tert-butyl N-[3-[(2,3,4,5-tetrafluorobenzoyl)amino]propyl]carbamate
CID 130257081
dimethyl 1-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonylamino]propan-2-yl]pyrrole-2,3-dicarboxylate
CID 142336707
2-[(1E,3E)-4-amino-4-imidazol-1-ylbuta-1,3-dienyl]-4-[4-[4-carboxy-2-fluoro-5-(methylamino)phenoxy]butan-2-yloxy]-5-fluorobenzoic acid
CID 162752423
tert-butyl N-[3-(2,3,5,6-tetrafluorophenyl)prop-2-enyl]carbamate
CID 169467729

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(Z,2Z)-4-amino-2-[amino(imidazol-1-yl)methylidene]-5-oxopent-3-enyl]carbamate;methyl 4,5-difluoro-2-(methylamino)benzoate?
The IUPAC name of tert-butyl N-[(Z,2Z)-4-amino-2-[amino(imidazol-1-yl)methylidene]-5-oxopent-3-enyl]carbamate;methyl 4,5-difluoro-2-(methylamino)benzoate (CID 156642632) is tert-butyl N-[(Z,2Z)-4-amino-2-[amino(imidazol-1-yl)methylidene]-5-oxopent-3-enyl]carbamate;methyl 4,5-difluoro-2-(methylamino)benzoate.
What is the SMILES notation for tert-butyl N-[(Z,2Z)-4-amino-2-[amino(imidazol-1-yl)methylidene]-5-oxopent-3-enyl]carbamate;methyl 4,5-difluoro-2-(methylamino)benzoate?
The canonical SMILES for tert-butyl N-[(Z,2Z)-4-amino-2-[amino(imidazol-1-yl)methylidene]-5-oxopent-3-enyl]carbamate;methyl 4,5-difluoro-2-(methylamino)benzoate is CC(C)(C)OC(=O)NCC(/C=C(\N)C=O)=C(/N)n1ccnc1.CNc1cc(F)c(F)cc1C(=O)OC.
What is the InChIKey of tert-butyl N-[(Z,2Z)-4-amino-2-[amino(imidazol-1-yl)methylidene]-5-oxopent-3-enyl]carbamate;methyl 4,5-difluoro-2-(methylamino)benzoate?
The InChIKey is DWFIFDXXSZAGSZ-CGCRXJPMSA-N. The full InChI is InChI=1S/C14H21N5O3.C9H9F2NO2/c1-14(2,3)22-13(21)18-7-10(6-11(15)8-20)12(16)19-5-4-17-9-19;1-12-8-4-7(11)6(10)3-5(8)9(13)14-2/h4-6,8-9H,7,15-16H2,1-3H3,(H,18,21);3-4,12H,1-2H3/b11-6-,12-10-;.
What are the key properties of tert-butyl N-[(Z,2Z)-4-amino-2-[amino(imidazol-1-yl)methylidene]-5-oxopent-3-enyl]carbamate;methyl 4,5-difluoro-2-(methylamino)benzoate?
tert-butyl N-[(Z,2Z)-4-amino-2-[amino(imidazol-1-yl)methylidene]-5-oxopent-3-enyl]carbamate;methyl 4,5-difluoro-2-(methylamino)benzoate has a molecular weight of 508.53 g/mol, XLogP of 2.37, 7 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(Z,2Z)-4-amino-2-[amino(imidazol-1-yl)methylidene]-5-oxopent-3-enyl]carbamate;methyl 4,5-difluoro-2-(methylamino)benzoate is sourced from PubChem (CID 156642632), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).