2-[4-[2-amino-6-[[2-(4-chlorophenyl)-1,3-thiazol-4-yl]methylsulfanyl]-3,5-dicyano-4-pyridinyl]phenoxy]ethyl (4R)-4-amino-5-(2-aminoethylamino)-5-oxopentanoate;dihydrochloride

C32H33Cl3N8O4S2 — CID 90097319

About 2-[4-[2-amino-6-[[2-(4-chlorophenyl)-1,3-thiazol-4-yl]methylsulfanyl]-3,5-dicyano-4-pyridinyl]phenoxy]ethyl (4R)-4-amino-5-(2-aminoethylamino)-5-oxopentanoate;dihydrochloride

2-[4-[2-amino-6-[[2-(4-chlorophenyl)-1,3-thiazol-4-yl]methylsulfanyl]-3,5-dicyano-4-pyridinyl]phenoxy]ethyl (4R)-4-amino-5-(2-aminoethylamino)-5-oxopentanoate;dihydrochloride (PubChem CID 90097319) has the molecular formula C32H33Cl3N8O4S2 and a molecular weight of 764.16 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 (4R)-4-amino-5-(2-aminoethylamino)-5-oxopentanoate;dihydrochloride.

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 (4R)-4-amino-5-(2-aminoethylamino)-5-oxopentanoate;dihydrochloride
• PubChem CID: 90097319
• Molecular Formula: C32H33Cl3N8O4S2
• Molecular Weight: 764.16 g/mol
• Exact Mass: 762.11
• IUPAC Name: 2-[4-[2-amino-6-[[2-(4-chlorophenyl)-1,3-thiazol-4-yl]methylsulfanyl]-3,5-dicyano-4-pyridinyl]phenoxy]ethyl (4R)-4-amino-5-(2-aminoethylamino)-5-oxopentanoate;dihydrochloride
• SMILES: Cl.Cl.N#Cc1c(N)nc(SCc2csc(-c3ccc(Cl)cc3)n2)c(C#N)c1-c1ccc(OCCOC(=O)CC[C@@H](N)C(=O)NCCN)cc1
• InChI: InChI=1S/C32H31ClN8O4S2.2ClH/c33-21-5-1-20(2-6-21)31-40-22(17-46-31)18-47-32-25(16-36)28(24(15-35)29(38)41-32)19-3-7-23(8-4-19)44-13-14-45-27(42)10-9-26(37)30(43)39-12-11-34;;/h1-8,17,26H,9-14,18,34,37H2,(H2,38,41)(H,39,43);2*1H/t26-;;/m1../s1
• InChIKey: YHEWPCHCTMSFNH-FBHGDYMESA-N
• XLogP: 5.09
• TPSA: 216.05 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 13
• Rotatable Bonds: 15
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	764.16
LogP ≤ 5	5.09
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', '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 (4R)-4-amino-5-(2-aminoethylamino)-5-oxopentanoate;dihydrochloride?

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 (4R)-4-amino-5-(2-aminoethylamino)-5-oxopentanoate;dihydrochloride (CID 90097319) is 2-[4-[2-amino-6-[[2-(4-chlorophenyl)-1,3-thiazol-4-yl]methylsulfanyl]-3,5-dicyano-4-pyridinyl]phenoxy]ethyl (4R)-4-amino-5-(2-aminoethylamino)-5-oxopentanoate;dihydrochloride.

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 (4R)-4-amino-5-(2-aminoethylamino)-5-oxopentanoate;dihydrochloride?

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 (4R)-4-amino-5-(2-aminoethylamino)-5-oxopentanoate;dihydrochloride is Cl.Cl.N#Cc1c(N)nc(SCc2csc(-c3ccc(Cl)cc3)n2)c(C#N)c1-c1ccc(OCCOC(=O)CC[C@@H](N)C(=O)NCCN)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 (4R)-4-amino-5-(2-aminoethylamino)-5-oxopentanoate;dihydrochloride?

The InChIKey is YHEWPCHCTMSFNH-FBHGDYMESA-N. The full InChI is InChI=1S/C32H31ClN8O4S2.2ClH/c33-21-5-1-20(2-6-21)31-40-22(17-46-31)18-47-32-25(16-36)28(24(15-35)29(38)41-32)19-3-7-23(8-4-19)44-13-14-45-27(42)10-9-26(37)30(43)39-12-11-34;;/h1-8,17,26H,9-14,18,34,37H2,(H2,38,41)(H,39,43);2*1H/t26-;;/m1../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 (4R)-4-amino-5-(2-aminoethylamino)-5-oxopentanoate;dihydrochloride?

2-[4-[2-amino-6-[[2-(4-chlorophenyl)-1,3-thiazol-4-yl]methylsulfanyl]-3,5-dicyano-4-pyridinyl]phenoxy]ethyl (4R)-4-amino-5-(2-aminoethylamino)-5-oxopentanoate;dihydrochloride has a molecular weight of 764.16 g/mol, XLogP of 5.09, 15 rotatable bonds, 4 hydrogen bond donors, and 13 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 (4R)-4-amino-5-(2-aminoethylamino)-5-oxopentanoate;dihydrochloride is sourced from PubChem (CID 90097319), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).