3-[3,5-dibromo-2-[[2-[[3-(diaminomethylideneamino)-5-(trifluoromethyl)benzoyl]amino]acetyl]amino]phenyl]propanoic acid

C20H18Br2F3N5O4 — CID 70070302

IUPAC3-[3,5-dibromo-2-[[2-[[3-(diaminomethylideneamino)-5-(trifluoromethyl)benzoyl]amino]acetyl]amino]phenyl]propanoic acid
SMILESNC(N)=Nc1cc(C(=O)NCC(=O)Nc2c(Br)cc(Br)cc2CCC(=O)O)cc(C(F)(F)F)c1
InChIInChI=1S/C20H18Br2F3N5O4/c21-12-4-9(1-2-16(32)33)17(14(22)7-12)30-15(31)8-28-18(34)10-3-11(20(23,24)25)6-13(5-10)29-19(26)27/h3-7H,1-2,8H2,(H,28,34)(H,30,31)(H,32,33)(H4,26,27,29)
InChIKeyFIYXGUGBIIKXEQ-UHFFFAOYSA-N
MW609.20 g/mol
LogP3.52
Rot. Bonds8

About 3-[3,5-dibromo-2-[[2-[[3-(diaminomethylideneamino)-5-(trifluoromethyl)benzoyl]amino]acetyl]amino]phenyl]propanoic acid

3-[3,5-dibromo-2-[[2-[[3-(diaminomethylideneamino)-5-(trifluoromethyl)benzoyl]amino]acetyl]amino]phenyl]propanoic acid (PubChem CID 70070302) has the molecular formula C20H18Br2F3N5O4 and a molecular weight of 609.20 g/mol. Its IUPAC name is 3-[3,5-dibromo-2-[[2-[[3-(diaminomethylideneamino)-5-(trifluoromethyl)benzoyl]amino]acetyl]amino]phenyl]propanoic acid.

Molecular Properties

Compound Name3-[3,5-dibromo-2-[[2-[[3-(diaminomethylideneamino)-5-(trifluoromethyl)benzoyl]amino]acetyl]amino]phenyl]propanoic acid
PubChem CID70070302
Molecular FormulaC20H18Br2F3N5O4
Molecular Weight609.20 g/mol
Exact Mass606.97
IUPAC Name3-[3,5-dibromo-2-[[2-[[3-(diaminomethylideneamino)-5-(trifluoromethyl)benzoyl]amino]acetyl]amino]phenyl]propanoic acid
SMILESNC(N)=Nc1cc(C(=O)NCC(=O)Nc2c(Br)cc(Br)cc2CCC(=O)O)cc(C(F)(F)F)c1
InChIInChI=1S/C20H18Br2F3N5O4/c21-12-4-9(1-2-16(32)33)17(14(22)7-12)30-15(31)8-28-18(34)10-3-11(20(23,24)25)6-13(5-10)29-19(26)27/h3-7H,1-2,8H2,(H,28,34)(H,30,31)(H,32,33)(H4,26,27,29)
InChIKeyFIYXGUGBIIKXEQ-UHFFFAOYSA-N
XLogP3.52
TPSA159.90 Ų
H-Bond Donors5
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500609.20
LogP ≤ 53.52
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

3-[1-[[2-[[3-(diaminomethylideneamino)benzoyl]amino]acetyl]amino]naphthalen-2-yl]propanoic acid
CID 91503513
3-(5-chloro-2-hydroxyphenyl)-3-[[2-[[3-(diaminomethylideneamino)-5-(trifluoromethyl)benzoyl]amino]acetyl]amino]propanoic acid
CID 20745323
3-(diaminomethylideneamino)-N-[2-oxo-2-[[(3S)-5-oxooxolan-3-yl]amino]ethyl]-5-(trifluoromethyl)benzamide
CID 10157008
3-[[2-[[3-(diaminomethylideneamino)-5-(trifluoromethyl)benzoyl]amino]acetyl]amino]-3-(5-hydroxy-1,3-benzodioxol-4-yl)propanoic acid
CID 20745194
3-[3,5-dibromo-2-[[2-[[3-(1,4,5,6-tetrahydropyrimidin-2-ylamino)benzoyl]amino]acetyl]amino]phenyl]propanoic acid
CID 70059541
3-[3-[[2-[[3-(diaminomethylideneamino)benzoyl]amino]acetyl]amino]-1-benzofuran-2-yl]propanoic acid
CID 70060057
3-[3-[[2-[[3-(diaminomethylideneamino)benzoyl]amino]acetyl]amino]-5-methylthiophen-2-yl]propanoic acid
CID 57127045
3-[2-[[2-[[3-[bis(ethoxycarbonylamino)methylideneamino]benzoyl]amino]acetyl]amino]-3,5-dichlorophenyl]propanoic acid
CID 136601206
3-[[2-[[2-carboxy-1-(3,5-dichlorophenyl)ethyl]amino]-2-oxoethyl]carbamoyl]-5-(diaminomethylideneamino)benzoic acid
CID 22608350
N-[2,4-dibromo-6-(2H-tetrazol-5-yl)phenyl]-3,5-bis(trifluoromethyl)benzamide
CID 42630657
2-[[3-(diaminomethylideneamino)benzoyl]amino]acetic acid
CID 22608274
2-[[2-[[3-(diaminomethylideneamino)benzoyl]amino]acetyl]amino]-4,4,4-trifluorobutanoic acid
CID 70060619

Frequently Asked Questions

What is the IUPAC name of 3-[3,5-dibromo-2-[[2-[[3-(diaminomethylideneamino)-5-(trifluoromethyl)benzoyl]amino]acetyl]amino]phenyl]propanoic acid?
The IUPAC name of 3-[3,5-dibromo-2-[[2-[[3-(diaminomethylideneamino)-5-(trifluoromethyl)benzoyl]amino]acetyl]amino]phenyl]propanoic acid (CID 70070302) is 3-[3,5-dibromo-2-[[2-[[3-(diaminomethylideneamino)-5-(trifluoromethyl)benzoyl]amino]acetyl]amino]phenyl]propanoic acid.
What is the SMILES notation for 3-[3,5-dibromo-2-[[2-[[3-(diaminomethylideneamino)-5-(trifluoromethyl)benzoyl]amino]acetyl]amino]phenyl]propanoic acid?
The canonical SMILES for 3-[3,5-dibromo-2-[[2-[[3-(diaminomethylideneamino)-5-(trifluoromethyl)benzoyl]amino]acetyl]amino]phenyl]propanoic acid is NC(N)=Nc1cc(C(=O)NCC(=O)Nc2c(Br)cc(Br)cc2CCC(=O)O)cc(C(F)(F)F)c1.
What is the InChIKey of 3-[3,5-dibromo-2-[[2-[[3-(diaminomethylideneamino)-5-(trifluoromethyl)benzoyl]amino]acetyl]amino]phenyl]propanoic acid?
The InChIKey is FIYXGUGBIIKXEQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18Br2F3N5O4/c21-12-4-9(1-2-16(32)33)17(14(22)7-12)30-15(31)8-28-18(34)10-3-11(20(23,24)25)6-13(5-10)29-19(26)27/h3-7H,1-2,8H2,(H,28,34)(H,30,31)(H,32,33)(H4,26,27,29).
What are the key properties of 3-[3,5-dibromo-2-[[2-[[3-(diaminomethylideneamino)-5-(trifluoromethyl)benzoyl]amino]acetyl]amino]phenyl]propanoic acid?
3-[3,5-dibromo-2-[[2-[[3-(diaminomethylideneamino)-5-(trifluoromethyl)benzoyl]amino]acetyl]amino]phenyl]propanoic acid has a molecular weight of 609.20 g/mol, XLogP of 3.52, 8 rotatable bonds, 5 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3,5-dibromo-2-[[2-[[3-(diaminomethylideneamino)-5-(trifluoromethyl)benzoyl]amino]acetyl]amino]phenyl]propanoic acid is sourced from PubChem (CID 70070302), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).