2-[[amino-[[3-[1-(3-fluoro-4-phenylphenyl)ethyl]-1,2-oxazol-5-yl]amino]methylidene]amino]acetic acid;tert-butyl N-[N'-ethyl-N-[3-[1-(3-fluoro-4-phenylphenyl)ethyl]-1,2-oxazol-5-yl]carbamimidoyl]carbamate

C45H48F2N8O6 — CID 54098847

IUPAC2-[[amino-[[3-[1-(3-fluoro-4-phenylphenyl)ethyl]-1,2-oxazol-5-yl]amino]methylidene]amino]acetic acid;tert-butyl N-[N'-ethyl-N-[3-[1-(3-fluoro-4-phenylphenyl)ethyl]-1,2-oxazol-5-yl]carbamimidoyl]carbamate
SMILESCC(c1ccc(-c2ccccc2)c(F)c1)c1cc(N/C(N)=N/CC(=O)O)on1.CC/N=C(\NC(=O)OC(C)(C)C)Nc1cc(C(C)c2ccc(-c3ccccc3)c(F)c2)no1
InChIInChI=1S/C25H29FN4O3.C20H19FN4O3/c1-6-27-23(29-24(31)32-25(3,4)5)28-22-15-21(30-33-22)16(2)18-12-13-19(20(26)14-18)17-10-8-7-9-11-17;1-12(17-10-18(28-25-17)24-20(22)23-11-19(26)27)14-7-8-15(16(21)9-14)13-5-3-2-4-6-13/h7-16H,6H2,1-5H3,(H2,27,28,29,31);2-10,12H,11H2,1H3,(H,26,27)(H3,22,23,24)
InChIKeyMZCOIEIILJSIFB-UHFFFAOYSA-N
MW834.92 g/mol
LogP9.39
Rot. Bonds11

About 2-[[amino-[[3-[1-(3-fluoro-4-phenylphenyl)ethyl]-1,2-oxazol-5-yl]amino]methylidene]amino]acetic acid;tert-butyl N-[N'-ethyl-N-[3-[1-(3-fluoro-4-phenylphenyl)ethyl]-1,2-oxazol-5-yl]carbamimidoyl]carbamate

2-[[amino-[[3-[1-(3-fluoro-4-phenylphenyl)ethyl]-1,2-oxazol-5-yl]amino]methylidene]amino]acetic acid;tert-butyl N-[N'-ethyl-N-[3-[1-(3-fluoro-4-phenylphenyl)ethyl]-1,2-oxazol-5-yl]carbamimidoyl]carbamate (PubChem CID 54098847) has the molecular formula C45H48F2N8O6 and a molecular weight of 834.92 g/mol. Its IUPAC name is 2-[[amino-[[3-[1-(3-fluoro-4-phenylphenyl)ethyl]-1,2-oxazol-5-yl]amino]methylidene]amino]acetic acid;tert-butyl N-[N'-ethyl-N-[3-[1-(3-fluoro-4-phenylphenyl)ethyl]-1,2-oxazol-5-yl]carbamimidoyl]carbamate.

Molecular Properties

Compound Name2-[[amino-[[3-[1-(3-fluoro-4-phenylphenyl)ethyl]-1,2-oxazol-5-yl]amino]methylidene]amino]acetic acid;tert-butyl N-[N'-ethyl-N-[3-[1-(3-fluoro-4-phenylphenyl)ethyl]-1,2-oxazol-5-yl]carbamimidoyl]carbamate
PubChem CID54098847
Molecular FormulaC45H48F2N8O6
Molecular Weight834.92 g/mol
Exact Mass834.37
IUPAC Name2-[[amino-[[3-[1-(3-fluoro-4-phenylphenyl)ethyl]-1,2-oxazol-5-yl]amino]methylidene]amino]acetic acid;tert-butyl N-[N'-ethyl-N-[3-[1-(3-fluoro-4-phenylphenyl)ethyl]-1,2-oxazol-5-yl]carbamimidoyl]carbamate
SMILESCC(c1ccc(-c2ccccc2)c(F)c1)c1cc(N/C(N)=N/CC(=O)O)on1.CC/N=C(\NC(=O)OC(C)(C)C)Nc1cc(C(C)c2ccc(-c3ccccc3)c(F)c2)no1
InChIInChI=1S/C25H29FN4O3.C20H19FN4O3/c1-6-27-23(29-24(31)32-25(3,4)5)28-22-15-21(30-33-22)16(2)18-12-13-19(20(26)14-18)17-10-8-7-9-11-17;1-12(17-10-18(28-25-17)24-20(22)23-11-19(26)27)14-7-8-15(16(21)9-14)13-5-3-2-4-6-13/h7-16H,6H2,1-5H3,(H2,27,28,29,31);2-10,12H,11H2,1H3,(H,26,27)(H3,22,23,24)
InChIKeyMZCOIEIILJSIFB-UHFFFAOYSA-N
XLogP9.39
TPSA202.49 Ų
H-Bond Donors5
H-Bond Acceptors9
Rotatable Bonds11
Heavy Atoms61
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500834.92
LogP ≤ 59.39
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze 2-[[amino-[[3-[1-(3-fluoro-4-phenylphenyl)ethyl]-1,2-oxazol-5-yl]amino]methylidene]amino]acetic acid;tert-butyl N-[N'-ethyl-N-[3-[1-(3-fluoro-4-phenylphenyl)ethyl]-1,2-oxazol-5-yl]carbamimidoyl]carbamate with MolForge

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Related Compounds

2-[[amino-[[3-[1-(3-fluoro-4-phenylphenyl)ethyl]-1,2-oxazol-5-yl]amino]methylidene]amino]acetic acid
CID 18693459
2-[[amino-[[3-[2-(3-fluoro-4-phenylphenyl)propan-2-yl]-1,2-oxazol-5-yl]amino]methylidene]amino]acetic acid
CID 18693587
1-[3-[1-(3-fluoro-4-phenylphenyl)ethyl]-1,2-oxazol-5-yl]-2-(2-morpholin-4-ylethyl)guanidine
CID 18693469
2-[[amino-[[3-[1-(3-benzoylphenyl)ethyl]-1,2-oxazol-5-yl]amino]methylidene]amino]acetic acid
CID 18693618
methyl 2-ethoxy-2-[[3-[1-(3-fluoro-4-phenylphenyl)ethyl]-1,2-oxazol-5-yl]-[N'-[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]amino]acetate
CID 57085329
tert-butyl N-[N-[3-[1-(3-fluoro-4-phenylphenyl)ethyl]-1,2-oxazol-5-yl]-C-(1-oxo-1,4-thiazinan-4-yl)carbonimidoyl]carbamate
CID 139808582
tert-butyl 2-[[3-[1-(3-fluoro-4-phenylphenyl)ethyl]-1,2-oxazol-5-yl]methyl-[N'-[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]amino]acetate
CID 57216869
tert-butyl N-[(2R)-1-[2-[1-(3-fluoro-4-phenylphenyl)ethyl]-6,7-dihydro-5H-pyrazolo[1,5-a]pyrimidin-4-yl]-1-oxopropan-2-yl]carbamate
CID 139984467
2-[[N'-[[5-[1-(3-fluoro-4-phenylphenyl)ethyl]-1,2-oxazol-3-yl]methyl]carbamimidoyl]amino]butanedioic acid
CID 18693794
1-[5-[1-(3-fluoro-4-phenylphenyl)ethyl]-1,2-oxazol-3-yl]-2-methylguanidine
CID 18693704
1-[3-[1-[4-(2-fluorophenyl)phenyl]ethyl]-1,2-oxazol-5-yl]-2-(2-morpholin-4-ylethyl)guanidine
CID 18693703
1-[3-[2-[4-(2-fluorophenyl)phenyl]propan-2-yl]-1,2-oxazol-5-yl]-2-(2-oxopropyl)guanidine
CID 18693911

Frequently Asked Questions

What is the IUPAC name of 2-[[amino-[[3-[1-(3-fluoro-4-phenylphenyl)ethyl]-1,2-oxazol-5-yl]amino]methylidene]amino]acetic acid;tert-butyl N-[N'-ethyl-N-[3-[1-(3-fluoro-4-phenylphenyl)ethyl]-1,2-oxazol-5-yl]carbamimidoyl]carbamate?
The IUPAC name of 2-[[amino-[[3-[1-(3-fluoro-4-phenylphenyl)ethyl]-1,2-oxazol-5-yl]amino]methylidene]amino]acetic acid;tert-butyl N-[N'-ethyl-N-[3-[1-(3-fluoro-4-phenylphenyl)ethyl]-1,2-oxazol-5-yl]carbamimidoyl]carbamate (CID 54098847) is 2-[[amino-[[3-[1-(3-fluoro-4-phenylphenyl)ethyl]-1,2-oxazol-5-yl]amino]methylidene]amino]acetic acid;tert-butyl N-[N'-ethyl-N-[3-[1-(3-fluoro-4-phenylphenyl)ethyl]-1,2-oxazol-5-yl]carbamimidoyl]carbamate.
What is the SMILES notation for 2-[[amino-[[3-[1-(3-fluoro-4-phenylphenyl)ethyl]-1,2-oxazol-5-yl]amino]methylidene]amino]acetic acid;tert-butyl N-[N'-ethyl-N-[3-[1-(3-fluoro-4-phenylphenyl)ethyl]-1,2-oxazol-5-yl]carbamimidoyl]carbamate?
The canonical SMILES for 2-[[amino-[[3-[1-(3-fluoro-4-phenylphenyl)ethyl]-1,2-oxazol-5-yl]amino]methylidene]amino]acetic acid;tert-butyl N-[N'-ethyl-N-[3-[1-(3-fluoro-4-phenylphenyl)ethyl]-1,2-oxazol-5-yl]carbamimidoyl]carbamate is CC(c1ccc(-c2ccccc2)c(F)c1)c1cc(N/C(N)=N/CC(=O)O)on1.CC/N=C(\NC(=O)OC(C)(C)C)Nc1cc(C(C)c2ccc(-c3ccccc3)c(F)c2)no1.
What is the InChIKey of 2-[[amino-[[3-[1-(3-fluoro-4-phenylphenyl)ethyl]-1,2-oxazol-5-yl]amino]methylidene]amino]acetic acid;tert-butyl N-[N'-ethyl-N-[3-[1-(3-fluoro-4-phenylphenyl)ethyl]-1,2-oxazol-5-yl]carbamimidoyl]carbamate?
The InChIKey is MZCOIEIILJSIFB-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H29FN4O3.C20H19FN4O3/c1-6-27-23(29-24(31)32-25(3,4)5)28-22-15-21(30-33-22)16(2)18-12-13-19(20(26)14-18)17-10-8-7-9-11-17;1-12(17-10-18(28-25-17)24-20(22)23-11-19(26)27)14-7-8-15(16(21)9-14)13-5-3-2-4-6-13/h7-16H,6H2,1-5H3,(H2,27,28,29,31);2-10,12H,11H2,1H3,(H,26,27)(H3,22,23,24).
What are the key properties of 2-[[amino-[[3-[1-(3-fluoro-4-phenylphenyl)ethyl]-1,2-oxazol-5-yl]amino]methylidene]amino]acetic acid;tert-butyl N-[N'-ethyl-N-[3-[1-(3-fluoro-4-phenylphenyl)ethyl]-1,2-oxazol-5-yl]carbamimidoyl]carbamate?
2-[[amino-[[3-[1-(3-fluoro-4-phenylphenyl)ethyl]-1,2-oxazol-5-yl]amino]methylidene]amino]acetic acid;tert-butyl N-[N'-ethyl-N-[3-[1-(3-fluoro-4-phenylphenyl)ethyl]-1,2-oxazol-5-yl]carbamimidoyl]carbamate has a molecular weight of 834.92 g/mol, XLogP of 9.39, 11 rotatable bonds, 5 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[amino-[[3-[1-(3-fluoro-4-phenylphenyl)ethyl]-1,2-oxazol-5-yl]amino]methylidene]amino]acetic acid;tert-butyl N-[N'-ethyl-N-[3-[1-(3-fluoro-4-phenylphenyl)ethyl]-1,2-oxazol-5-yl]carbamimidoyl]carbamate is sourced from PubChem (CID 54098847), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).