Cc1c(-c2ccc(C[C@H](NC(=O)c3c(Cl)cc(OCCCN)cc3Cl)C(=O)O)cc2)c(=O)n(C)c(=O)n1C.O=C(O)C(F)(F)F
Name: (S)-2-[4-(3-aminopropoxy)-2,6-dichlorobenzoylamino]-3-[4-(1,3,6-trimethyl-2,4-dioxo-1,2,3,4-tetrahydropyrimidin-5-yl)phenyl]propionic acid trifluoroacetate salt
SMILES: Cc1c(-c2ccc(C[C@H](NC(=O)c3c(Cl)cc(OCCCN)cc3Cl)C(=O)O)cc2)c(=O)n(C)c(=O)n1C.O=C(O)C(F)(F)F

Molecular Processing

Molecular formula
C28H29Cl2F3N4O8
Molecular weight
677.46
Exact mass
676.1315
XLogP
3.15
TPSA
182.95
H-bond donors
4
H-bond acceptors
7
Rotatable bonds
10
Heavy atoms
45
Rings
3
Aromatic rings
3
Saturated rings
0
Aliphatic rings
0
Stereo centers
1
Undefined stereo
0
Formal charge
0
Heteroatoms
17
Covalent units
2
Fraction Csp3
0.321
Molar refractivity
159.01

Supplementary Information

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