chempirical

Q-Vd-oph hydrate

C26H25F2N3O6CAS 1135695-98-5513.50 g/mol

Open in Covalent MOL file
ONHOOHOOFFNHON
AmideAryl halideCarboxylic acidEtherKetone

Properties

Molecular formula
C26H25F2N3O6
Molar mass
513.50 g/mol
Exact mass
513.1711 Da
logP
2.88Crippen estimate
Polar surface area
134.7 Ų
H-bond donors / acceptors
3 / 6
Rotatable bonds
11
Stereocentres
S, Sin SMILES atom order

Hazards

No GHS classification is on file for this compound. That is not evidence that it is harmless. Search the SDS library

Identifiers

CAS number
1135695-98-5
SMILES
CC(C)[C@@H](C(=O)N[C@@H](CC(=O)O)C(=O)COC1=C(C=CC=C1F)F)NC(=O)C2=NC3=CC=CC=C3C=C2
InChIKey
OOBJCYKITXPCNS-REWPJTCUSA-N
InChI
InChI=1S/C26H25F2N3O6/c1-14(2)23(31-25(35)19-11-10-15-6-3-4-9-18(15)29-19)26(36)30-20(12-22(33)34)21(32)13-37-24-16(27)7-5-8-17(24)28/h3-11,14,20,23H,12-13H2,1-2H3,(H,30,36)(H,31,35)(H,33,34)/t20-,23-/m0/s1

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Names and synonyms

1 names
  • (3S)-5-(2,6-Difluorophenoxy)-4-oxo-3-((N-(quinoline-2-carbonyl)-L-valyl)amino)pentanoic acid

Work with Q-Vd-oph hydrate

Predict the NMR spectrum1H and 13C shifts with multiplicities Make a solutionWhat to weigh for any molarity and volume Check drug-likenessLipinski, Veber and lead-likeness Isotope patternExact mass and the mass spectrum pattern

Similar compounds

IDN 6556254750-02-232 % similar Quinaldic acid93-10-731 % similar Amastatin hydrochloride100938-10-130 % similar

Tanimoto similarity of circular fingerprints over the whole catalogue. All similar compounds

Elsewhere

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