2-[4-[2-amino-6-[[2-(4-chlorophenyl)-1,3-thiazol-4-yl]methylsulfanyl]-3,5-dicyano-4-pyridinyl]phenoxy]ethyl (2S)-2-amino-5-(diaminomethylideneamino)pentanoate;trihydrochloride

C31H33Cl4N9O3S2 — CID 140580667

About 2-[4-[2-amino-6-[[2-(4-chlorophenyl)-1,3-thiazol-4-yl]methylsulfanyl]-3,5-dicyano-4-pyridinyl]phenoxy]ethyl (2S)-2-amino-5-(diaminomethylideneamino)pentanoate;trihydrochloride

2-[4-[2-amino-6-[[2-(4-chlorophenyl)-1,3-thiazol-4-yl]methylsulfanyl]-3,5-dicyano-4-pyridinyl]phenoxy]ethyl (2S)-2-amino-5-(diaminomethylideneamino)pentanoate;trihydrochloride (PubChem CID 140580667) has the molecular formula C31H33Cl4N9O3S2 and a molecular weight of 785.61 g/mol. Its IUPAC name is 2-[4-[2-amino-6-[[2-(4-chlorophenyl)-1,3-thiazol-4-yl]methylsulfanyl]-3,5-dicyano-4-pyridinyl]phenoxy]ethyl (2S)-2-amino-5-(diaminomethylideneamino)pentanoate;trihydrochloride.

Molecular Properties

• Compound Name: 2-[4-[2-amino-6-[[2-(4-chlorophenyl)-1,3-thiazol-4-yl]methylsulfanyl]-3,5-dicyano-4-pyridinyl]phenoxy]ethyl (2S)-2-amino-5-(diaminomethylideneamino)pentanoate;trihydrochloride
• PubChem CID: 140580667
• Molecular Formula: C31H33Cl4N9O3S2
• Molecular Weight: 785.61 g/mol
• Exact Mass: 783.09
• IUPAC Name: 2-[4-[2-amino-6-[[2-(4-chlorophenyl)-1,3-thiazol-4-yl]methylsulfanyl]-3,5-dicyano-4-pyridinyl]phenoxy]ethyl (2S)-2-amino-5-(diaminomethylideneamino)pentanoate;trihydrochloride
• SMILES: Cl.Cl.Cl.N#Cc1c(N)nc(SCc2csc(-c3ccc(Cl)cc3)n2)c(C#N)c1-c1ccc(OCCOC(=O)[C@@H](N)CCCN=C(N)N)cc1
• InChI: InChI=1S/C31H30ClN9O3S2.3ClH/c32-20-7-3-19(4-8-20)28-40-21(16-45-28)17-46-29-24(15-34)26(23(14-33)27(36)41-29)18-5-9-22(10-6-18)43-12-13-44-30(42)25(35)2-1-11-39-31(37)38;;;/h3-10,16,25H,1-2,11-13,17,35H2,(H2,36,41)(H4,37,38,39);3*1H/t25-;;;/m0.../s1
• InChIKey: DJRVKIWTYGSQLC-VWIQTUQXSA-N
• XLogP: 5.71
• TPSA: 225.33 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 12
• Rotatable Bonds: 14
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	785.61
LogP ≤ 5	5.71
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[4-[2-amino-6-[[2-(4-chlorophenyl)-1,3-thiazol-4-yl]methylsulfanyl]-3,5-dicyano-4-pyridinyl]phenoxy]ethyl (2S)-2-amino-5-(diaminomethylideneamino)pentanoate;trihydrochloride?

The IUPAC name of 2-[4-[2-amino-6-[[2-(4-chlorophenyl)-1,3-thiazol-4-yl]methylsulfanyl]-3,5-dicyano-4-pyridinyl]phenoxy]ethyl (2S)-2-amino-5-(diaminomethylideneamino)pentanoate;trihydrochloride (CID 140580667) is 2-[4-[2-amino-6-[[2-(4-chlorophenyl)-1,3-thiazol-4-yl]methylsulfanyl]-3,5-dicyano-4-pyridinyl]phenoxy]ethyl (2S)-2-amino-5-(diaminomethylideneamino)pentanoate;trihydrochloride.

What is the SMILES notation for 2-[4-[2-amino-6-[[2-(4-chlorophenyl)-1,3-thiazol-4-yl]methylsulfanyl]-3,5-dicyano-4-pyridinyl]phenoxy]ethyl (2S)-2-amino-5-(diaminomethylideneamino)pentanoate;trihydrochloride?

The canonical SMILES for 2-[4-[2-amino-6-[[2-(4-chlorophenyl)-1,3-thiazol-4-yl]methylsulfanyl]-3,5-dicyano-4-pyridinyl]phenoxy]ethyl (2S)-2-amino-5-(diaminomethylideneamino)pentanoate;trihydrochloride is Cl.Cl.Cl.N#Cc1c(N)nc(SCc2csc(-c3ccc(Cl)cc3)n2)c(C#N)c1-c1ccc(OCCOC(=O)[C@@H](N)CCCN=C(N)N)cc1.

What is the InChIKey of 2-[4-[2-amino-6-[[2-(4-chlorophenyl)-1,3-thiazol-4-yl]methylsulfanyl]-3,5-dicyano-4-pyridinyl]phenoxy]ethyl (2S)-2-amino-5-(diaminomethylideneamino)pentanoate;trihydrochloride?

The InChIKey is DJRVKIWTYGSQLC-VWIQTUQXSA-N. The full InChI is InChI=1S/C31H30ClN9O3S2.3ClH/c32-20-7-3-19(4-8-20)28-40-21(16-45-28)17-46-29-24(15-34)26(23(14-33)27(36)41-29)18-5-9-22(10-6-18)43-12-13-44-30(42)25(35)2-1-11-39-31(37)38;;;/h3-10,16,25H,1-2,11-13,17,35H2,(H2,36,41)(H4,37,38,39);3*1H/t25-;;;/m0.../s1.

What are the key properties of 2-[4-[2-amino-6-[[2-(4-chlorophenyl)-1,3-thiazol-4-yl]methylsulfanyl]-3,5-dicyano-4-pyridinyl]phenoxy]ethyl (2S)-2-amino-5-(diaminomethylideneamino)pentanoate;trihydrochloride?

2-[4-[2-amino-6-[[2-(4-chlorophenyl)-1,3-thiazol-4-yl]methylsulfanyl]-3,5-dicyano-4-pyridinyl]phenoxy]ethyl (2S)-2-amino-5-(diaminomethylideneamino)pentanoate;trihydrochloride has a molecular weight of 785.61 g/mol, XLogP of 5.71, 14 rotatable bonds, 4 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-[2-amino-6-[[2-(4-chlorophenyl)-1,3-thiazol-4-yl]methylsulfanyl]-3,5-dicyano-4-pyridinyl]phenoxy]ethyl (2S)-2-amino-5-(diaminomethylideneamino)pentanoate;trihydrochloride is sourced from PubChem (CID 140580667), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).