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

C38H42Cl3N9O8S — CID 67993098

IUPAC[(2S)-3-[4-[2-amino-6-[[2-(4-chlorophenyl)-1,3-oxazol-4-yl]methylsulfanyl]-3,5-dicyano-4-pyridinyl]phenoxy]-2-[2-[[(2S)-2-aminopropanoyl]amino]propanoyloxy]propyl] (2S)-2-[[(2S)-2-aminopropanoyl]amino]propanoate;dihydrochloride
SMILESCC(NC(=O)[C@H](C)N)C(=O)O[C@H](COC(=O)[C@H](C)NC(=O)[C@H](C)N)COc1ccc(-c2c(C#N)c(N)nc(SCc3coc(-c4ccc(Cl)cc4)n3)c2C#N)cc1.Cl.Cl
InChIInChI=1S/C38H40ClN9O8S.2ClH/c1-19(42)33(49)45-21(3)37(51)55-17-28(56-38(52)22(4)46-34(50)20(2)43)16-53-27-11-7-23(8-12-27)31-29(13-40)32(44)48-36(30(31)14-41)57-18-26-15-54-35(47-26)24-5-9-25(39)10-6-24;;/h5-12,15,19-22,28H,16-18,42-43H2,1-4H3,(H2,44,48)(H,45,49)(H,46,50);2*1H/t19-,20-,21-,22?,28-;;/m0../s1
InChIKeyFUXOMUZADQSUEQ-DSWAARHDSA-N
MW891.23 g/mol
LogP4.06
Rot. Bonds17

About [(2S)-3-[4-[2-amino-6-[[2-(4-chlorophenyl)-1,3-oxazol-4-yl]methylsulfanyl]-3,5-dicyano-4-pyridinyl]phenoxy]-2-[2-[[(2S)-2-aminopropanoyl]amino]propanoyloxy]propyl] (2S)-2-[[(2S)-2-aminopropanoyl]amino]propanoate;dihydrochloride

[(2S)-3-[4-[2-amino-6-[[2-(4-chlorophenyl)-1,3-oxazol-4-yl]methylsulfanyl]-3,5-dicyano-4-pyridinyl]phenoxy]-2-[2-[[(2S)-2-aminopropanoyl]amino]propanoyloxy]propyl] (2S)-2-[[(2S)-2-aminopropanoyl]amino]propanoate;dihydrochloride (PubChem CID 67993098) has the molecular formula C38H42Cl3N9O8S and a molecular weight of 891.23 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-[2-[[(2S)-2-aminopropanoyl]amino]propanoyloxy]propyl] (2S)-2-[[(2S)-2-aminopropanoyl]amino]propanoate;dihydrochloride.

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-[2-[[(2S)-2-aminopropanoyl]amino]propanoyloxy]propyl] (2S)-2-[[(2S)-2-aminopropanoyl]amino]propanoate;dihydrochloride
PubChem CID67993098
Molecular FormulaC38H42Cl3N9O8S
Molecular Weight891.23 g/mol
Exact Mass889.19
IUPAC Name[(2S)-3-[4-[2-amino-6-[[2-(4-chlorophenyl)-1,3-oxazol-4-yl]methylsulfanyl]-3,5-dicyano-4-pyridinyl]phenoxy]-2-[2-[[(2S)-2-aminopropanoyl]amino]propanoyloxy]propyl] (2S)-2-[[(2S)-2-aminopropanoyl]amino]propanoate;dihydrochloride
SMILESCC(NC(=O)[C@H](C)N)C(=O)O[C@H](COC(=O)[C@H](C)NC(=O)[C@H](C)N)COc1ccc(-c2c(C#N)c(N)nc(SCc3coc(-c4ccc(Cl)cc4)n3)c2C#N)cc1.Cl.Cl
InChIInChI=1S/C38H40ClN9O8S.2ClH/c1-19(42)33(49)45-21(3)37(51)55-17-28(56-38(52)22(4)46-34(50)20(2)43)16-53-27-11-7-23(8-12-27)31-29(13-40)32(44)48-36(30(31)14-41)57-18-26-15-54-35(47-26)24-5-9-25(39)10-6-24;;/h5-12,15,19-22,28H,16-18,42-43H2,1-4H3,(H2,44,48)(H,45,49)(H,46,50);2*1H/t19-,20-,21-,22?,28-;;/m0../s1
InChIKeyFUXOMUZADQSUEQ-DSWAARHDSA-N
XLogP4.06
TPSA284.59 Ų
H-Bond Donors5
H-Bond Acceptors16
Rotatable Bonds17
Heavy Atoms59
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500891.23
LogP ≤ 54.06
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1016

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

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-[2-[[(2S)-2-aminopropanoyl]amino]propanoyloxy]propyl] (2S)-2-[[(2S)-2-aminopropanoyl]amino]propanoate;dihydrochloride?
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-[2-[[(2S)-2-aminopropanoyl]amino]propanoyloxy]propyl] (2S)-2-[[(2S)-2-aminopropanoyl]amino]propanoate;dihydrochloride (CID 67993098) is [(2S)-3-[4-[2-amino-6-[[2-(4-chlorophenyl)-1,3-oxazol-4-yl]methylsulfanyl]-3,5-dicyano-4-pyridinyl]phenoxy]-2-[2-[[(2S)-2-aminopropanoyl]amino]propanoyloxy]propyl] (2S)-2-[[(2S)-2-aminopropanoyl]amino]propanoate;dihydrochloride.
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-[2-[[(2S)-2-aminopropanoyl]amino]propanoyloxy]propyl] (2S)-2-[[(2S)-2-aminopropanoyl]amino]propanoate;dihydrochloride?
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-[2-[[(2S)-2-aminopropanoyl]amino]propanoyloxy]propyl] (2S)-2-[[(2S)-2-aminopropanoyl]amino]propanoate;dihydrochloride is CC(NC(=O)[C@H](C)N)C(=O)O[C@H](COC(=O)[C@H](C)NC(=O)[C@H](C)N)COc1ccc(-c2c(C#N)c(N)nc(SCc3coc(-c4ccc(Cl)cc4)n3)c2C#N)cc1.Cl.Cl.
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-[2-[[(2S)-2-aminopropanoyl]amino]propanoyloxy]propyl] (2S)-2-[[(2S)-2-aminopropanoyl]amino]propanoate;dihydrochloride?
The InChIKey is FUXOMUZADQSUEQ-DSWAARHDSA-N. The full InChI is InChI=1S/C38H40ClN9O8S.2ClH/c1-19(42)33(49)45-21(3)37(51)55-17-28(56-38(52)22(4)46-34(50)20(2)43)16-53-27-11-7-23(8-12-27)31-29(13-40)32(44)48-36(30(31)14-41)57-18-26-15-54-35(47-26)24-5-9-25(39)10-6-24;;/h5-12,15,19-22,28H,16-18,42-43H2,1-4H3,(H2,44,48)(H,45,49)(H,46,50);2*1H/t19-,20-,21-,22?,28-;;/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-[2-[[(2S)-2-aminopropanoyl]amino]propanoyloxy]propyl] (2S)-2-[[(2S)-2-aminopropanoyl]amino]propanoate;dihydrochloride?
[(2S)-3-[4-[2-amino-6-[[2-(4-chlorophenyl)-1,3-oxazol-4-yl]methylsulfanyl]-3,5-dicyano-4-pyridinyl]phenoxy]-2-[2-[[(2S)-2-aminopropanoyl]amino]propanoyloxy]propyl] (2S)-2-[[(2S)-2-aminopropanoyl]amino]propanoate;dihydrochloride has a molecular weight of 891.23 g/mol, XLogP of 4.06, 17 rotatable bonds, 5 hydrogen bond donors, and 16 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-[2-[[(2S)-2-aminopropanoyl]amino]propanoyloxy]propyl] (2S)-2-[[(2S)-2-aminopropanoyl]amino]propanoate;dihydrochloride is sourced from PubChem (CID 67993098), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).