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

C23H23F6N5O4 — CID 22608682

IUPAC3-[[2-[[3-(diaminomethylideneamino)benzoyl]amino]acetyl]amino]-3-[2-ethyl-3,5-bis(trifluoromethyl)phenyl]propanoic acid
SMILESCCc1c(C(CC(=O)O)NC(=O)CNC(=O)c2cccc(N=C(N)N)c2)cc(C(F)(F)F)cc1C(F)(F)F
InChIInChI=1S/C23H23F6N5O4/c1-2-14-15(7-12(22(24,25)26)8-16(14)23(27,28)29)17(9-19(36)37)34-18(35)10-32-20(38)11-4-3-5-13(6-11)33-21(30)31/h3-8,17H,2,9-10H2,1H3,(H,32,38)(H,34,35)(H,36,37)(H4,30,31,33)
InChIKeyKKMDDKQANMSATK-UHFFFAOYSA-N
MW547.46 g/mol
LogP3.25
Rot. Bonds9

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

3-[[2-[[3-(diaminomethylideneamino)benzoyl]amino]acetyl]amino]-3-[2-ethyl-3,5-bis(trifluoromethyl)phenyl]propanoic acid (PubChem CID 22608682) has the molecular formula C23H23F6N5O4 and a molecular weight of 547.46 g/mol. Its IUPAC name is 3-[[2-[[3-(diaminomethylideneamino)benzoyl]amino]acetyl]amino]-3-[2-ethyl-3,5-bis(trifluoromethyl)phenyl]propanoic acid.

Molecular Properties

Compound Name3-[[2-[[3-(diaminomethylideneamino)benzoyl]amino]acetyl]amino]-3-[2-ethyl-3,5-bis(trifluoromethyl)phenyl]propanoic acid
PubChem CID22608682
Molecular FormulaC23H23F6N5O4
Molecular Weight547.46 g/mol
Exact Mass547.17
IUPAC Name3-[[2-[[3-(diaminomethylideneamino)benzoyl]amino]acetyl]amino]-3-[2-ethyl-3,5-bis(trifluoromethyl)phenyl]propanoic acid
SMILESCCc1c(C(CC(=O)O)NC(=O)CNC(=O)c2cccc(N=C(N)N)c2)cc(C(F)(F)F)cc1C(F)(F)F
InChIInChI=1S/C23H23F6N5O4/c1-2-14-15(7-12(22(24,25)26)8-16(14)23(27,28)29)17(9-19(36)37)34-18(35)10-32-20(38)11-4-3-5-13(6-11)33-21(30)31/h3-8,17H,2,9-10H2,1H3,(H,32,38)(H,34,35)(H,36,37)(H4,30,31,33)
InChIKeyKKMDDKQANMSATK-UHFFFAOYSA-N
XLogP3.25
TPSA159.90 Ų
H-Bond Donors5
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500547.46
LogP ≤ 53.25
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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Frequently Asked Questions

What is the IUPAC name of 3-[[2-[[3-(diaminomethylideneamino)benzoyl]amino]acetyl]amino]-3-[2-ethyl-3,5-bis(trifluoromethyl)phenyl]propanoic acid?
The IUPAC name of 3-[[2-[[3-(diaminomethylideneamino)benzoyl]amino]acetyl]amino]-3-[2-ethyl-3,5-bis(trifluoromethyl)phenyl]propanoic acid (CID 22608682) is 3-[[2-[[3-(diaminomethylideneamino)benzoyl]amino]acetyl]amino]-3-[2-ethyl-3,5-bis(trifluoromethyl)phenyl]propanoic acid.
What is the SMILES notation for 3-[[2-[[3-(diaminomethylideneamino)benzoyl]amino]acetyl]amino]-3-[2-ethyl-3,5-bis(trifluoromethyl)phenyl]propanoic acid?
The canonical SMILES for 3-[[2-[[3-(diaminomethylideneamino)benzoyl]amino]acetyl]amino]-3-[2-ethyl-3,5-bis(trifluoromethyl)phenyl]propanoic acid is CCc1c(C(CC(=O)O)NC(=O)CNC(=O)c2cccc(N=C(N)N)c2)cc(C(F)(F)F)cc1C(F)(F)F.
What is the InChIKey of 3-[[2-[[3-(diaminomethylideneamino)benzoyl]amino]acetyl]amino]-3-[2-ethyl-3,5-bis(trifluoromethyl)phenyl]propanoic acid?
The InChIKey is KKMDDKQANMSATK-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23F6N5O4/c1-2-14-15(7-12(22(24,25)26)8-16(14)23(27,28)29)17(9-19(36)37)34-18(35)10-32-20(38)11-4-3-5-13(6-11)33-21(30)31/h3-8,17H,2,9-10H2,1H3,(H,32,38)(H,34,35)(H,36,37)(H4,30,31,33).
What are the key properties of 3-[[2-[[3-(diaminomethylideneamino)benzoyl]amino]acetyl]amino]-3-[2-ethyl-3,5-bis(trifluoromethyl)phenyl]propanoic acid?
3-[[2-[[3-(diaminomethylideneamino)benzoyl]amino]acetyl]amino]-3-[2-ethyl-3,5-bis(trifluoromethyl)phenyl]propanoic acid has a molecular weight of 547.46 g/mol, XLogP of 3.25, 9 rotatable bonds, 5 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[2-[[3-(diaminomethylideneamino)benzoyl]amino]acetyl]amino]-3-[2-ethyl-3,5-bis(trifluoromethyl)phenyl]propanoic acid is sourced from PubChem (CID 22608682), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).