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

C46H50ClF6N9O12S — CID 46841173

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)-2-amino-3-methylbutanoyl]amino]propanoyloxy]propyl] 3-[[(2S)-2-amino-3-methylbutanoyl]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)-2-amino-3-methylbutanoyl]amino]propanoyloxy]propyl] 3-[[(2S)-2-amino-3-methylbutanoyl]amino]propanoate;bis(2,2,2-trifluoroacetic acid) (PubChem CID 46841173) has the molecular formula C46H50ClF6N9O12S and a molecular weight of 1102.46 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)-2-amino-3-methylbutanoyl]amino]propanoyloxy]propyl] 3-[[(2S)-2-amino-3-methylbutanoyl]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)-2-amino-3-methylbutanoyl]amino]propanoyloxy]propyl] 3-[[(2S)-2-amino-3-methylbutanoyl]amino]propanoate;bis(2,2,2-trifluoroacetic acid)
• PubChem CID: 46841173
• Molecular Formula: C46H50ClF6N9O12S
• Molecular Weight: 1102.46 g/mol
• Exact Mass: 1101.29
• 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)-2-amino-3-methylbutanoyl]amino]propanoyloxy]propyl] 3-[[(2S)-2-amino-3-methylbutanoyl]amino]propanoate;bis(2,2,2-trifluoroacetic acid)
• SMILES: CC(C)[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(C)C.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
• InChI: InChI=1S/C42H48ClN9O8S.2C2HF3O2/c1-23(2)36(46)39(55)49-15-13-33(53)58-21-30(60-34(54)14-16-50-40(56)37(47)24(3)4)20-57-29-11-7-25(8-12-29)35-31(17-44)38(48)52-42(32(35)18-45)61-22-28-19-59-41(51-28)26-5-9-27(43)10-6-26;2*3-2(4,5)1(6)7/h5-12,19,23-24,30,36-37H,13-16,20-22,46-47H2,1-4H3,(H2,48,52)(H,49,55)(H,50,56);2*(H,6,7)/t30-,36-,37-;;/m0../s1
• InChIKey: FPFFHUDFOUKIFI-KCFZEXBSSA-N
• XLogP: 5.75
• TPSA: 359.19 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 18
• Rotatable Bonds: 21
• Heavy Atoms: 75
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1102.46
LogP ≤ 5	5.75
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	18

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)-2-amino-3-methylbutanoyl]amino]propanoyloxy]propyl] 3-[[(2S)-2-amino-3-methylbutanoyl]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)-2-amino-3-methylbutanoyl]amino]propanoyloxy]propyl] 3-[[(2S)-2-amino-3-methylbutanoyl]amino]propanoate;bis(2,2,2-trifluoroacetic acid) (CID 46841173) 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)-2-amino-3-methylbutanoyl]amino]propanoyloxy]propyl] 3-[[(2S)-2-amino-3-methylbutanoyl]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)-2-amino-3-methylbutanoyl]amino]propanoyloxy]propyl] 3-[[(2S)-2-amino-3-methylbutanoyl]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)-2-amino-3-methylbutanoyl]amino]propanoyloxy]propyl] 3-[[(2S)-2-amino-3-methylbutanoyl]amino]propanoate;bis(2,2,2-trifluoroacetic acid) is CC(C)[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(C)C.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)-2-amino-3-methylbutanoyl]amino]propanoyloxy]propyl] 3-[[(2S)-2-amino-3-methylbutanoyl]amino]propanoate;bis(2,2,2-trifluoroacetic acid)?

The InChIKey is FPFFHUDFOUKIFI-KCFZEXBSSA-N. The full InChI is InChI=1S/C42H48ClN9O8S.2C2HF3O2/c1-23(2)36(46)39(55)49-15-13-33(53)58-21-30(60-34(54)14-16-50-40(56)37(47)24(3)4)20-57-29-11-7-25(8-12-29)35-31(17-44)38(48)52-42(32(35)18-45)61-22-28-19-59-41(51-28)26-5-9-27(43)10-6-26;2*3-2(4,5)1(6)7/h5-12,19,23-24,30,36-37H,13-16,20-22,46-47H2,1-4H3,(H2,48,52)(H,49,55)(H,50,56);2*(H,6,7)/t30-,36-,37-;;/m0../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)-2-amino-3-methylbutanoyl]amino]propanoyloxy]propyl] 3-[[(2S)-2-amino-3-methylbutanoyl]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)-2-amino-3-methylbutanoyl]amino]propanoyloxy]propyl] 3-[[(2S)-2-amino-3-methylbutanoyl]amino]propanoate;bis(2,2,2-trifluoroacetic acid) has a molecular weight of 1102.46 g/mol, XLogP of 5.75, 21 rotatable bonds, 7 hydrogen bond donors, and 18 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)-2-amino-3-methylbutanoyl]amino]propanoyloxy]propyl] 3-[[(2S)-2-amino-3-methylbutanoyl]amino]propanoate;bis(2,2,2-trifluoroacetic acid) is sourced from PubChem (CID 46841173), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).