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

C34H37Cl3N8O4S2 — CID 66606034

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

(2R)-2-[2-[4-[2-amino-6-[[2-(4-chlorophenyl)-1,3-thiazol-4-yl]methylsulfanyl]-3,5-dicyano-4-pyridinyl]phenoxy]ethyl-[(2S)-2,6-diaminohexanoyl]amino]propanoic acid;dihydrochloride (PubChem CID 66606034) has the molecular formula C34H37Cl3N8O4S2 and a molecular weight of 792.22 g/mol. Its IUPAC name is (2R)-2-[2-[4-[2-amino-6-[[2-(4-chlorophenyl)-1,3-thiazol-4-yl]methylsulfanyl]-3,5-dicyano-4-pyridinyl]phenoxy]ethyl-[(2S)-2,6-diaminohexanoyl]amino]propanoic acid;dihydrochloride.

Molecular Properties

• Compound Name: (2R)-2-[2-[4-[2-amino-6-[[2-(4-chlorophenyl)-1,3-thiazol-4-yl]methylsulfanyl]-3,5-dicyano-4-pyridinyl]phenoxy]ethyl-[(2S)-2,6-diaminohexanoyl]amino]propanoic acid;dihydrochloride
• PubChem CID: 66606034
• Molecular Formula: C34H37Cl3N8O4S2
• Molecular Weight: 792.22 g/mol
• Exact Mass: 790.14
• IUPAC Name: (2R)-2-[2-[4-[2-amino-6-[[2-(4-chlorophenyl)-1,3-thiazol-4-yl]methylsulfanyl]-3,5-dicyano-4-pyridinyl]phenoxy]ethyl-[(2S)-2,6-diaminohexanoyl]amino]propanoic acid;dihydrochloride
• SMILES: C[C@H](C(=O)O)N(CCOc1ccc(-c2c(C#N)c(N)nc(SCc3csc(-c4ccc(Cl)cc4)n3)c2C#N)cc1)C(=O)[C@@H](N)CCCCN.Cl.Cl
• InChI: InChI=1S/C34H35ClN8O4S2.2ClH/c1-20(34(45)46)43(33(44)28(39)4-2-3-13-36)14-15-47-25-11-7-21(8-12-25)29-26(16-37)30(40)42-32(27(29)17-38)49-19-24-18-48-31(41-24)22-5-9-23(35)10-6-22;;/h5-12,18,20,28H,2-4,13-15,19,36,39H2,1H3,(H2,40,42)(H,45,46);2*1H/t20-,28+;;/m1../s1
• InChIKey: CYBQGERKBIBVOS-CUWNUJTFSA-N
• XLogP: 6.12
• TPSA: 218.26 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 12
• Rotatable Bonds: 16
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	792.22
LogP ≤ 5	6.12
H-Bond Donors ≤ 5	4
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 (2R)-2-[2-[4-[2-amino-6-[[2-(4-chlorophenyl)-1,3-thiazol-4-yl]methylsulfanyl]-3,5-dicyano-4-pyridinyl]phenoxy]ethyl-[(2S)-2,6-diaminohexanoyl]amino]propanoic acid;dihydrochloride?

The IUPAC name of (2R)-2-[2-[4-[2-amino-6-[[2-(4-chlorophenyl)-1,3-thiazol-4-yl]methylsulfanyl]-3,5-dicyano-4-pyridinyl]phenoxy]ethyl-[(2S)-2,6-diaminohexanoyl]amino]propanoic acid;dihydrochloride (CID 66606034) is (2R)-2-[2-[4-[2-amino-6-[[2-(4-chlorophenyl)-1,3-thiazol-4-yl]methylsulfanyl]-3,5-dicyano-4-pyridinyl]phenoxy]ethyl-[(2S)-2,6-diaminohexanoyl]amino]propanoic acid;dihydrochloride.

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

The canonical SMILES for (2R)-2-[2-[4-[2-amino-6-[[2-(4-chlorophenyl)-1,3-thiazol-4-yl]methylsulfanyl]-3,5-dicyano-4-pyridinyl]phenoxy]ethyl-[(2S)-2,6-diaminohexanoyl]amino]propanoic acid;dihydrochloride is C[C@H](C(=O)O)N(CCOc1ccc(-c2c(C#N)c(N)nc(SCc3csc(-c4ccc(Cl)cc4)n3)c2C#N)cc1)C(=O)[C@@H](N)CCCCN.Cl.Cl.

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

The InChIKey is CYBQGERKBIBVOS-CUWNUJTFSA-N. The full InChI is InChI=1S/C34H35ClN8O4S2.2ClH/c1-20(34(45)46)43(33(44)28(39)4-2-3-13-36)14-15-47-25-11-7-21(8-12-25)29-26(16-37)30(40)42-32(27(29)17-38)49-19-24-18-48-31(41-24)22-5-9-23(35)10-6-22;;/h5-12,18,20,28H,2-4,13-15,19,36,39H2,1H3,(H2,40,42)(H,45,46);2*1H/t20-,28+;;/m1../s1.

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

(2R)-2-[2-[4-[2-amino-6-[[2-(4-chlorophenyl)-1,3-thiazol-4-yl]methylsulfanyl]-3,5-dicyano-4-pyridinyl]phenoxy]ethyl-[(2S)-2,6-diaminohexanoyl]amino]propanoic acid;dihydrochloride has a molecular weight of 792.22 g/mol, XLogP of 6.12, 16 rotatable bonds, 4 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for (2R)-2-[2-[4-[2-amino-6-[[2-(4-chlorophenyl)-1,3-thiazol-4-yl]methylsulfanyl]-3,5-dicyano-4-pyridinyl]phenoxy]ethyl-[(2S)-2,6-diaminohexanoyl]amino]propanoic acid;dihydrochloride is sourced from PubChem (CID 66606034), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).