[(2S)-3-[4-[2-amino-6-[[2-(4-chlorophenyl)-1,3-oxazol-4-yl]methylsulfanyl]-3,5-dicyano-4-pyridinyl]phenoxy]-2-[3-[[(2S,3R)-2-amino-3-hydroxybutanoyl]amino]propanoyloxy]propyl] 3-[[(2S,3R)-2-amino-3-hydroxybutanoyl]amino]propanoate;bis(2,2,2-trifluoroacetic acid)

C44H46ClF6N9O14S — CID 46840505

IUPAC[(2S)-3-[4-[2-amino-6-[[2-(4-chlorophenyl)-1,3-oxazol-4-yl]methylsulfanyl]-3,5-dicyano-4-pyridinyl]phenoxy]-2-[3-[[(2S,3R)-2-amino-3-hydroxybutanoyl]amino]propanoyloxy]propyl] 3-[[(2S,3R)-2-amino-3-hydroxybutanoyl]amino]propanoate;bis(2,2,2-trifluoroacetic acid)
SMILESC[C@@H](O)[C@H](N)C(=O)NCCC(=O)OC[C@H](COc1ccc(-c2c(C#N)c(N)nc(SCc3coc(-c4ccc(Cl)cc4)n3)c2C#N)cc1)OC(=O)CCNC(=O)[C@@H](N)[C@@H](C)O.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIInChI=1S/C40H44ClN9O10S.2C2HF3O2/c1-21(51)34(44)37(55)47-13-11-31(53)58-19-28(60-32(54)12-14-48-38(56)35(45)22(2)52)18-57-27-9-5-23(6-10-27)33-29(15-42)36(46)50-40(30(33)16-43)61-20-26-17-59-39(49-26)24-3-7-25(41)8-4-24;2*3-2(4,5)1(6)7/h3-10,17,21-22,28,34-35,51-52H,11-14,18-20,44-45H2,1-2H3,(H2,46,50)(H,47,55)(H,48,56);2*(H,6,7)/t21-,22-,28+,34+,35+;;/m1../s1
InChIKeyXVZKQFSHTCLDDM-VPXBBPTMSA-N
MW1106.41 g/mol
LogP3.20
Rot. Bonds21

About [(2S)-3-[4-[2-amino-6-[[2-(4-chlorophenyl)-1,3-oxazol-4-yl]methylsulfanyl]-3,5-dicyano-4-pyridinyl]phenoxy]-2-[3-[[(2S,3R)-2-amino-3-hydroxybutanoyl]amino]propanoyloxy]propyl] 3-[[(2S,3R)-2-amino-3-hydroxybutanoyl]amino]propanoate;bis(2,2,2-trifluoroacetic acid)

[(2S)-3-[4-[2-amino-6-[[2-(4-chlorophenyl)-1,3-oxazol-4-yl]methylsulfanyl]-3,5-dicyano-4-pyridinyl]phenoxy]-2-[3-[[(2S,3R)-2-amino-3-hydroxybutanoyl]amino]propanoyloxy]propyl] 3-[[(2S,3R)-2-amino-3-hydroxybutanoyl]amino]propanoate;bis(2,2,2-trifluoroacetic acid) (PubChem CID 46840505) has the molecular formula C44H46ClF6N9O14S and a molecular weight of 1106.41 g/mol. Its IUPAC name is [(2S)-3-[4-[2-amino-6-[[2-(4-chlorophenyl)-1,3-oxazol-4-yl]methylsulfanyl]-3,5-dicyano-4-pyridinyl]phenoxy]-2-[3-[[(2S,3R)-2-amino-3-hydroxybutanoyl]amino]propanoyloxy]propyl] 3-[[(2S,3R)-2-amino-3-hydroxybutanoyl]amino]propanoate;bis(2,2,2-trifluoroacetic acid).

Molecular Properties

Compound Name[(2S)-3-[4-[2-amino-6-[[2-(4-chlorophenyl)-1,3-oxazol-4-yl]methylsulfanyl]-3,5-dicyano-4-pyridinyl]phenoxy]-2-[3-[[(2S,3R)-2-amino-3-hydroxybutanoyl]amino]propanoyloxy]propyl] 3-[[(2S,3R)-2-amino-3-hydroxybutanoyl]amino]propanoate;bis(2,2,2-trifluoroacetic acid)
PubChem CID46840505
Molecular FormulaC44H46ClF6N9O14S
Molecular Weight1106.41 g/mol
Exact Mass1105.25
IUPAC Name[(2S)-3-[4-[2-amino-6-[[2-(4-chlorophenyl)-1,3-oxazol-4-yl]methylsulfanyl]-3,5-dicyano-4-pyridinyl]phenoxy]-2-[3-[[(2S,3R)-2-amino-3-hydroxybutanoyl]amino]propanoyloxy]propyl] 3-[[(2S,3R)-2-amino-3-hydroxybutanoyl]amino]propanoate;bis(2,2,2-trifluoroacetic acid)
SMILESC[C@@H](O)[C@H](N)C(=O)NCCC(=O)OC[C@H](COc1ccc(-c2c(C#N)c(N)nc(SCc3coc(-c4ccc(Cl)cc4)n3)c2C#N)cc1)OC(=O)CCNC(=O)[C@@H](N)[C@@H](C)O.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIInChI=1S/C40H44ClN9O10S.2C2HF3O2/c1-21(51)34(44)37(55)47-13-11-31(53)58-19-28(60-32(54)12-14-48-38(56)35(45)22(2)52)18-57-27-9-5-23(6-10-27)33-29(15-42)36(46)50-40(30(33)16-43)61-20-26-17-59-39(49-26)24-3-7-25(41)8-4-24;2*3-2(4,5)1(6)7/h3-10,17,21-22,28,34-35,51-52H,11-14,18-20,44-45H2,1-2H3,(H2,46,50)(H,47,55)(H,48,56);2*(H,6,7)/t21-,22-,28+,34+,35+;;/m1../s1
InChIKeyXVZKQFSHTCLDDM-VPXBBPTMSA-N
XLogP3.20
TPSA399.65 Ų
H-Bond Donors9
H-Bond Acceptors20
Rotatable Bonds21
Heavy Atoms75
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001106.41
LogP ≤ 53.20
H-Bond Donors ≤ 59
H-Bond Acceptors ≤ 1020

Analyze [(2S)-3-[4-[2-amino-6-[[2-(4-chlorophenyl)-1,3-oxazol-4-yl]methylsulfanyl]-3,5-dicyano-4-pyridinyl]phenoxy]-2-[3-[[(2S,3R)-2-amino-3-hydroxybutanoyl]amino]propanoyloxy]propyl] 3-[[(2S,3R)-2-amino-3-hydroxybutanoyl]amino]propanoate;bis(2,2,2-trifluoroacetic acid) with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(2S)-3-[4-[2-amino-6-[[2-(4-chlorophenyl)-1,3-oxazol-4-yl]methylsulfanyl]-3,5-dicyano-4-pyridinyl]phenoxy]-2-[3-[[(2S,3R)-2-amino-3-hydroxybutanoyl]amino]propanoyloxy]propyl] 3-[[(2S,3R)-2-amino-3-hydroxybutanoyl]amino]propanoate;bis(2,2,2-trifluoroacetic acid)?
The IUPAC name of [(2S)-3-[4-[2-amino-6-[[2-(4-chlorophenyl)-1,3-oxazol-4-yl]methylsulfanyl]-3,5-dicyano-4-pyridinyl]phenoxy]-2-[3-[[(2S,3R)-2-amino-3-hydroxybutanoyl]amino]propanoyloxy]propyl] 3-[[(2S,3R)-2-amino-3-hydroxybutanoyl]amino]propanoate;bis(2,2,2-trifluoroacetic acid) (CID 46840505) is [(2S)-3-[4-[2-amino-6-[[2-(4-chlorophenyl)-1,3-oxazol-4-yl]methylsulfanyl]-3,5-dicyano-4-pyridinyl]phenoxy]-2-[3-[[(2S,3R)-2-amino-3-hydroxybutanoyl]amino]propanoyloxy]propyl] 3-[[(2S,3R)-2-amino-3-hydroxybutanoyl]amino]propanoate;bis(2,2,2-trifluoroacetic acid).
What is the SMILES notation for [(2S)-3-[4-[2-amino-6-[[2-(4-chlorophenyl)-1,3-oxazol-4-yl]methylsulfanyl]-3,5-dicyano-4-pyridinyl]phenoxy]-2-[3-[[(2S,3R)-2-amino-3-hydroxybutanoyl]amino]propanoyloxy]propyl] 3-[[(2S,3R)-2-amino-3-hydroxybutanoyl]amino]propanoate;bis(2,2,2-trifluoroacetic acid)?
The canonical SMILES for [(2S)-3-[4-[2-amino-6-[[2-(4-chlorophenyl)-1,3-oxazol-4-yl]methylsulfanyl]-3,5-dicyano-4-pyridinyl]phenoxy]-2-[3-[[(2S,3R)-2-amino-3-hydroxybutanoyl]amino]propanoyloxy]propyl] 3-[[(2S,3R)-2-amino-3-hydroxybutanoyl]amino]propanoate;bis(2,2,2-trifluoroacetic acid) is C[C@@H](O)[C@H](N)C(=O)NCCC(=O)OC[C@H](COc1ccc(-c2c(C#N)c(N)nc(SCc3coc(-c4ccc(Cl)cc4)n3)c2C#N)cc1)OC(=O)CCNC(=O)[C@@H](N)[C@@H](C)O.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.
What is the InChIKey of [(2S)-3-[4-[2-amino-6-[[2-(4-chlorophenyl)-1,3-oxazol-4-yl]methylsulfanyl]-3,5-dicyano-4-pyridinyl]phenoxy]-2-[3-[[(2S,3R)-2-amino-3-hydroxybutanoyl]amino]propanoyloxy]propyl] 3-[[(2S,3R)-2-amino-3-hydroxybutanoyl]amino]propanoate;bis(2,2,2-trifluoroacetic acid)?
The InChIKey is XVZKQFSHTCLDDM-VPXBBPTMSA-N. The full InChI is InChI=1S/C40H44ClN9O10S.2C2HF3O2/c1-21(51)34(44)37(55)47-13-11-31(53)58-19-28(60-32(54)12-14-48-38(56)35(45)22(2)52)18-57-27-9-5-23(6-10-27)33-29(15-42)36(46)50-40(30(33)16-43)61-20-26-17-59-39(49-26)24-3-7-25(41)8-4-24;2*3-2(4,5)1(6)7/h3-10,17,21-22,28,34-35,51-52H,11-14,18-20,44-45H2,1-2H3,(H2,46,50)(H,47,55)(H,48,56);2*(H,6,7)/t21-,22-,28+,34+,35+;;/m1../s1.
What are the key properties of [(2S)-3-[4-[2-amino-6-[[2-(4-chlorophenyl)-1,3-oxazol-4-yl]methylsulfanyl]-3,5-dicyano-4-pyridinyl]phenoxy]-2-[3-[[(2S,3R)-2-amino-3-hydroxybutanoyl]amino]propanoyloxy]propyl] 3-[[(2S,3R)-2-amino-3-hydroxybutanoyl]amino]propanoate;bis(2,2,2-trifluoroacetic acid)?
[(2S)-3-[4-[2-amino-6-[[2-(4-chlorophenyl)-1,3-oxazol-4-yl]methylsulfanyl]-3,5-dicyano-4-pyridinyl]phenoxy]-2-[3-[[(2S,3R)-2-amino-3-hydroxybutanoyl]amino]propanoyloxy]propyl] 3-[[(2S,3R)-2-amino-3-hydroxybutanoyl]amino]propanoate;bis(2,2,2-trifluoroacetic acid) has a molecular weight of 1106.41 g/mol, XLogP of 3.20, 21 rotatable bonds, 9 hydrogen bond donors, and 20 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-3-[4-[2-amino-6-[[2-(4-chlorophenyl)-1,3-oxazol-4-yl]methylsulfanyl]-3,5-dicyano-4-pyridinyl]phenoxy]-2-[3-[[(2S,3R)-2-amino-3-hydroxybutanoyl]amino]propanoyloxy]propyl] 3-[[(2S,3R)-2-amino-3-hydroxybutanoyl]amino]propanoate;bis(2,2,2-trifluoroacetic acid) is sourced from PubChem (CID 46840505), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).