3-[4-[[3-(diaminomethylideneamino)-5-(trifluoromethyl)benzoyl]amino]phenyl]-2-(2-methylpropoxycarbonylamino)propanoic acid

C23H26F3N5O5 — CID 15870969

IUPAC3-[4-[[3-(diaminomethylideneamino)-5-(trifluoromethyl)benzoyl]amino]phenyl]-2-(2-methylpropoxycarbonylamino)propanoic acid
SMILESCC(C)COC(=O)NC(Cc1ccc(NC(=O)c2cc(N=C(N)N)cc(C(F)(F)F)c2)cc1)C(=O)O
InChIInChI=1S/C23H26F3N5O5/c1-12(2)11-36-22(35)31-18(20(33)34)7-13-3-5-16(6-4-13)29-19(32)14-8-15(23(24,25)26)10-17(9-14)30-21(27)28/h3-6,8-10,12,18H,7,11H2,1-2H3,(H,29,32)(H,31,35)(H,33,34)(H4,27,28,30)
InChIKeyDEGFWOHJCDMPTJ-UHFFFAOYSA-N
MW509.49 g/mol
LogP3.24
Rot. Bonds9

About 3-[4-[[3-(diaminomethylideneamino)-5-(trifluoromethyl)benzoyl]amino]phenyl]-2-(2-methylpropoxycarbonylamino)propanoic acid

3-[4-[[3-(diaminomethylideneamino)-5-(trifluoromethyl)benzoyl]amino]phenyl]-2-(2-methylpropoxycarbonylamino)propanoic acid (PubChem CID 15870969) has the molecular formula C23H26F3N5O5 and a molecular weight of 509.49 g/mol. Its IUPAC name is 3-[4-[[3-(diaminomethylideneamino)-5-(trifluoromethyl)benzoyl]amino]phenyl]-2-(2-methylpropoxycarbonylamino)propanoic acid.

Molecular Properties

Compound Name3-[4-[[3-(diaminomethylideneamino)-5-(trifluoromethyl)benzoyl]amino]phenyl]-2-(2-methylpropoxycarbonylamino)propanoic acid
PubChem CID15870969
Molecular FormulaC23H26F3N5O5
Molecular Weight509.49 g/mol
Exact Mass509.19
IUPAC Name3-[4-[[3-(diaminomethylideneamino)-5-(trifluoromethyl)benzoyl]amino]phenyl]-2-(2-methylpropoxycarbonylamino)propanoic acid
SMILESCC(C)COC(=O)NC(Cc1ccc(NC(=O)c2cc(N=C(N)N)cc(C(F)(F)F)c2)cc1)C(=O)O
InChIInChI=1S/C23H26F3N5O5/c1-12(2)11-36-22(35)31-18(20(33)34)7-13-3-5-16(6-4-13)29-19(32)14-8-15(23(24,25)26)10-17(9-14)30-21(27)28/h3-6,8-10,12,18H,7,11H2,1-2H3,(H,29,32)(H,31,35)(H,33,34)(H4,27,28,30)
InChIKeyDEGFWOHJCDMPTJ-UHFFFAOYSA-N
XLogP3.24
TPSA169.13 Ų
H-Bond Donors5
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500509.49
LogP ≤ 53.24
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 105

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-[4-[[3-[(5-Oxo-1,4-dihydroimidazol-2-yl)amino]benzoyl]amino]phenyl]-2-(propan-2-yloxycarbonylamino)propanoic acid
CID 15870977
3-[4-(3-Guanidino-benzoylamino)-phenyl]-2-isopropoxycarbonylamino-propionic acid
CID 20667015
2-tert-Butoxycarbonylamino-3-[4-(3-guanidino-benzoylamino)-phenyl]-propionic acid
CID 21191399
2-Acetylamino-3-[4-(3-guanidino-benzoylamino)-phenyl]-propionic acid
CID 20666990
2-(3-tert-Butyl-ureido)-3-[4-(3-guanidino-benzoylamino)-phenyl]-propionic acid
CID 21191396
3-[[2-[[3-(Diaminomethylideneamino)benzoyl]amino]acetyl]amino]-3-[3-fluoro-5-(trifluoromethyl)phenyl]propanoic acid
CID 22608390
2-Amino-3-[4-(3-guanidino-benzoylamino)-phenyl]-propionic acid
CID 20666951
3-[[2-[[3-(Diaminomethylideneamino)benzoyl]amino]acetyl]amino]-3-(3,5-dimethylphenyl)propanoic acid
CID 22608291
Alanine, N-benzoyl-3-(p-(bis(2-fluoroethyl)amino)phenyl)-
CID 20028
(2S)-2-[[3-[3-(6-aminohexanoylamino)phenyl]benzoyl]amino]-5-(diaminomethylideneamino)pentanoic acid
CID 45142020
(2S)-2-[[3-[3-[[4-(aminomethyl)cyclohexanecarbonyl]amino]phenyl]benzoyl]amino]-5-(diaminomethylideneamino)pentanoic acid
CID 46881874
3-(2-oxo-1H-quinolin-4-yl)-2-[[3-(trifluoromethyl)benzoyl]amino]propanoic acid
CID 177656259

Frequently Asked Questions

What is the IUPAC name of 3-[4-[[3-(diaminomethylideneamino)-5-(trifluoromethyl)benzoyl]amino]phenyl]-2-(2-methylpropoxycarbonylamino)propanoic acid?
The IUPAC name of 3-[4-[[3-(diaminomethylideneamino)-5-(trifluoromethyl)benzoyl]amino]phenyl]-2-(2-methylpropoxycarbonylamino)propanoic acid (CID 15870969) is 3-[4-[[3-(diaminomethylideneamino)-5-(trifluoromethyl)benzoyl]amino]phenyl]-2-(2-methylpropoxycarbonylamino)propanoic acid.
What is the SMILES notation for 3-[4-[[3-(diaminomethylideneamino)-5-(trifluoromethyl)benzoyl]amino]phenyl]-2-(2-methylpropoxycarbonylamino)propanoic acid?
The canonical SMILES for 3-[4-[[3-(diaminomethylideneamino)-5-(trifluoromethyl)benzoyl]amino]phenyl]-2-(2-methylpropoxycarbonylamino)propanoic acid is CC(C)COC(=O)NC(Cc1ccc(NC(=O)c2cc(N=C(N)N)cc(C(F)(F)F)c2)cc1)C(=O)O.
What is the InChIKey of 3-[4-[[3-(diaminomethylideneamino)-5-(trifluoromethyl)benzoyl]amino]phenyl]-2-(2-methylpropoxycarbonylamino)propanoic acid?
The InChIKey is DEGFWOHJCDMPTJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26F3N5O5/c1-12(2)11-36-22(35)31-18(20(33)34)7-13-3-5-16(6-4-13)29-19(32)14-8-15(23(24,25)26)10-17(9-14)30-21(27)28/h3-6,8-10,12,18H,7,11H2,1-2H3,(H,29,32)(H,31,35)(H,33,34)(H4,27,28,30).
What are the key properties of 3-[4-[[3-(diaminomethylideneamino)-5-(trifluoromethyl)benzoyl]amino]phenyl]-2-(2-methylpropoxycarbonylamino)propanoic acid?
3-[4-[[3-(diaminomethylideneamino)-5-(trifluoromethyl)benzoyl]amino]phenyl]-2-(2-methylpropoxycarbonylamino)propanoic acid has a molecular weight of 509.49 g/mol, XLogP of 3.24, 9 rotatable bonds, 5 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[[3-(diaminomethylideneamino)-5-(trifluoromethyl)benzoyl]amino]phenyl]-2-(2-methylpropoxycarbonylamino)propanoic acid is sourced from PubChem (CID 15870969), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).