(2S)-2-amino-5-[2-[4-[2-amino-6-[[2-(4-chlorophenyl)-1,3-thiazol-4-yl]methylsulfanyl]-3,5-dicyano-4-pyridinyl]phenoxy]ethoxy]-5-oxopentanoic acid;dihydrochloride

C30H27Cl3N6O5S2 — CID 68751021

About (2S)-2-amino-5-[2-[4-[2-amino-6-[[2-(4-chlorophenyl)-1,3-thiazol-4-yl]methylsulfanyl]-3,5-dicyano-4-pyridinyl]phenoxy]ethoxy]-5-oxopentanoic acid;dihydrochloride

(2S)-2-amino-5-[2-[4-[2-amino-6-[[2-(4-chlorophenyl)-1,3-thiazol-4-yl]methylsulfanyl]-3,5-dicyano-4-pyridinyl]phenoxy]ethoxy]-5-oxopentanoic acid;dihydrochloride (PubChem CID 68751021) has the molecular formula C30H27Cl3N6O5S2 and a molecular weight of 722.08 g/mol. Its IUPAC name is (2S)-2-amino-5-[2-[4-[2-amino-6-[[2-(4-chlorophenyl)-1,3-thiazol-4-yl]methylsulfanyl]-3,5-dicyano-4-pyridinyl]phenoxy]ethoxy]-5-oxopentanoic acid;dihydrochloride.

Molecular Properties

• Compound Name: (2S)-2-amino-5-[2-[4-[2-amino-6-[[2-(4-chlorophenyl)-1,3-thiazol-4-yl]methylsulfanyl]-3,5-dicyano-4-pyridinyl]phenoxy]ethoxy]-5-oxopentanoic acid;dihydrochloride
• PubChem CID: 68751021
• Molecular Formula: C30H27Cl3N6O5S2
• Molecular Weight: 722.08 g/mol
• Exact Mass: 720.05
• IUPAC Name: (2S)-2-amino-5-[2-[4-[2-amino-6-[[2-(4-chlorophenyl)-1,3-thiazol-4-yl]methylsulfanyl]-3,5-dicyano-4-pyridinyl]phenoxy]ethoxy]-5-oxopentanoic acid;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)O)cc1
• InChI: InChI=1S/C30H25ClN6O5S2.2ClH/c31-19-5-1-18(2-6-19)28-36-20(15-43-28)16-44-29-23(14-33)26(22(13-32)27(35)37-29)17-3-7-21(8-4-17)41-11-12-42-25(38)10-9-24(34)30(39)40;;/h1-8,15,24H,9-12,16,34H2,(H2,35,37)(H,39,40);2*1H/t24-;;/m0../s1
• InChIKey: WPSNJTHITULTSE-ASMAMLKCSA-N
• XLogP: 6.10
• TPSA: 198.23 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 12
• Rotatable Bonds: 13
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	722.08
LogP ≤ 5	6.10
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (2S)-2-amino-5-[2-[4-[2-amino-6-[[2-(4-chlorophenyl)-1,3-thiazol-4-yl]methylsulfanyl]-3,5-dicyano-4-pyridinyl]phenoxy]ethoxy]-5-oxopentanoic acid;dihydrochloride?

The IUPAC name of (2S)-2-amino-5-[2-[4-[2-amino-6-[[2-(4-chlorophenyl)-1,3-thiazol-4-yl]methylsulfanyl]-3,5-dicyano-4-pyridinyl]phenoxy]ethoxy]-5-oxopentanoic acid;dihydrochloride (CID 68751021) is (2S)-2-amino-5-[2-[4-[2-amino-6-[[2-(4-chlorophenyl)-1,3-thiazol-4-yl]methylsulfanyl]-3,5-dicyano-4-pyridinyl]phenoxy]ethoxy]-5-oxopentanoic acid;dihydrochloride.

What is the SMILES notation for (2S)-2-amino-5-[2-[4-[2-amino-6-[[2-(4-chlorophenyl)-1,3-thiazol-4-yl]methylsulfanyl]-3,5-dicyano-4-pyridinyl]phenoxy]ethoxy]-5-oxopentanoic acid;dihydrochloride?

The canonical SMILES for (2S)-2-amino-5-[2-[4-[2-amino-6-[[2-(4-chlorophenyl)-1,3-thiazol-4-yl]methylsulfanyl]-3,5-dicyano-4-pyridinyl]phenoxy]ethoxy]-5-oxopentanoic acid;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)O)cc1.

What is the InChIKey of (2S)-2-amino-5-[2-[4-[2-amino-6-[[2-(4-chlorophenyl)-1,3-thiazol-4-yl]methylsulfanyl]-3,5-dicyano-4-pyridinyl]phenoxy]ethoxy]-5-oxopentanoic acid;dihydrochloride?

The InChIKey is WPSNJTHITULTSE-ASMAMLKCSA-N. The full InChI is InChI=1S/C30H25ClN6O5S2.2ClH/c31-19-5-1-18(2-6-19)28-36-20(15-43-28)16-44-29-23(14-33)26(22(13-32)27(35)37-29)17-3-7-21(8-4-17)41-11-12-42-25(38)10-9-24(34)30(39)40;;/h1-8,15,24H,9-12,16,34H2,(H2,35,37)(H,39,40);2*1H/t24-;;/m0../s1.

What are the key properties of (2S)-2-amino-5-[2-[4-[2-amino-6-[[2-(4-chlorophenyl)-1,3-thiazol-4-yl]methylsulfanyl]-3,5-dicyano-4-pyridinyl]phenoxy]ethoxy]-5-oxopentanoic acid;dihydrochloride?

(2S)-2-amino-5-[2-[4-[2-amino-6-[[2-(4-chlorophenyl)-1,3-thiazol-4-yl]methylsulfanyl]-3,5-dicyano-4-pyridinyl]phenoxy]ethoxy]-5-oxopentanoic acid;dihydrochloride has a molecular weight of 722.08 g/mol, XLogP of 6.10, 13 rotatable bonds, 3 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-amino-5-[2-[4-[2-amino-6-[[2-(4-chlorophenyl)-1,3-thiazol-4-yl]methylsulfanyl]-3,5-dicyano-4-pyridinyl]phenoxy]ethoxy]-5-oxopentanoic acid;dihydrochloride is sourced from PubChem (CID 68751021), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).