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

C23H26F3N5O4 — CID 57472150

IUPAC(2S)-3-[4-[[3-(diaminomethylideneamino)-5-(trifluoromethyl)benzoyl]amino]phenyl]-2-(3-methylbutanoylamino)propanoic acid
SMILESCC(C)CC(=O)N[C@@H](Cc1ccc(NC(=O)c2cc(N=C(N)N)cc(C(F)(F)F)c2)cc1)C(=O)O
InChIInChI=1S/C23H26F3N5O4/c1-12(2)7-19(32)31-18(21(34)35)8-13-3-5-16(6-4-13)29-20(33)14-9-15(23(24,25)26)11-17(10-14)30-22(27)28/h3-6,9-12,18H,7-8H2,1-2H3,(H,29,33)(H,31,32)(H,34,35)(H4,27,28,30)/t18-/m0/s1
InChIKeyMXGGJQBZPNLZQE-SFHVURJKSA-N
MW493.49 g/mol
LogP3.02
Rot. Bonds9

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

(2S)-3-[4-[[3-(diaminomethylideneamino)-5-(trifluoromethyl)benzoyl]amino]phenyl]-2-(3-methylbutanoylamino)propanoic acid (PubChem CID 57472150) has the molecular formula C23H26F3N5O4 and a molecular weight of 493.49 g/mol. Its IUPAC name is (2S)-3-[4-[[3-(diaminomethylideneamino)-5-(trifluoromethyl)benzoyl]amino]phenyl]-2-(3-methylbutanoylamino)propanoic acid.

Molecular Properties

Compound Name(2S)-3-[4-[[3-(diaminomethylideneamino)-5-(trifluoromethyl)benzoyl]amino]phenyl]-2-(3-methylbutanoylamino)propanoic acid
PubChem CID57472150
Molecular FormulaC23H26F3N5O4
Molecular Weight493.49 g/mol
Exact Mass493.19
IUPAC Name(2S)-3-[4-[[3-(diaminomethylideneamino)-5-(trifluoromethyl)benzoyl]amino]phenyl]-2-(3-methylbutanoylamino)propanoic acid
SMILESCC(C)CC(=O)N[C@@H](Cc1ccc(NC(=O)c2cc(N=C(N)N)cc(C(F)(F)F)c2)cc1)C(=O)O
InChIInChI=1S/C23H26F3N5O4/c1-12(2)7-19(32)31-18(21(34)35)8-13-3-5-16(6-4-13)29-20(33)14-9-15(23(24,25)26)11-17(10-14)30-22(27)28/h3-6,9-12,18H,7-8H2,1-2H3,(H,29,33)(H,31,32)(H,34,35)(H4,27,28,30)/t18-/m0/s1
InChIKeyMXGGJQBZPNLZQE-SFHVURJKSA-N
XLogP3.02
TPSA159.90 Ų
H-Bond Donors5
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500493.49
LogP ≤ 53.02
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 (2S)-3-[4-[[3-(diaminomethylideneamino)-5-(trifluoromethyl)benzoyl]amino]phenyl]-2-(3-methylbutanoylamino)propanoic acid?
The IUPAC name of (2S)-3-[4-[[3-(diaminomethylideneamino)-5-(trifluoromethyl)benzoyl]amino]phenyl]-2-(3-methylbutanoylamino)propanoic acid (CID 57472150) is (2S)-3-[4-[[3-(diaminomethylideneamino)-5-(trifluoromethyl)benzoyl]amino]phenyl]-2-(3-methylbutanoylamino)propanoic acid.
What is the SMILES notation for (2S)-3-[4-[[3-(diaminomethylideneamino)-5-(trifluoromethyl)benzoyl]amino]phenyl]-2-(3-methylbutanoylamino)propanoic acid?
The canonical SMILES for (2S)-3-[4-[[3-(diaminomethylideneamino)-5-(trifluoromethyl)benzoyl]amino]phenyl]-2-(3-methylbutanoylamino)propanoic acid is CC(C)CC(=O)N[C@@H](Cc1ccc(NC(=O)c2cc(N=C(N)N)cc(C(F)(F)F)c2)cc1)C(=O)O.
What is the InChIKey of (2S)-3-[4-[[3-(diaminomethylideneamino)-5-(trifluoromethyl)benzoyl]amino]phenyl]-2-(3-methylbutanoylamino)propanoic acid?
The InChIKey is MXGGJQBZPNLZQE-SFHVURJKSA-N. The full InChI is InChI=1S/C23H26F3N5O4/c1-12(2)7-19(32)31-18(21(34)35)8-13-3-5-16(6-4-13)29-20(33)14-9-15(23(24,25)26)11-17(10-14)30-22(27)28/h3-6,9-12,18H,7-8H2,1-2H3,(H,29,33)(H,31,32)(H,34,35)(H4,27,28,30)/t18-/m0/s1.
What are the key properties of (2S)-3-[4-[[3-(diaminomethylideneamino)-5-(trifluoromethyl)benzoyl]amino]phenyl]-2-(3-methylbutanoylamino)propanoic acid?
(2S)-3-[4-[[3-(diaminomethylideneamino)-5-(trifluoromethyl)benzoyl]amino]phenyl]-2-(3-methylbutanoylamino)propanoic acid has a molecular weight of 493.49 g/mol, XLogP of 3.02, 9 rotatable bonds, 5 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-3-[4-[[3-(diaminomethylideneamino)-5-(trifluoromethyl)benzoyl]amino]phenyl]-2-(3-methylbutanoylamino)propanoic acid is sourced from PubChem (CID 57472150), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).