(2S)-2-[[(2S)-2-[2-[4-[2-amino-6-[[2-(4-chlorophenyl)-1,3-thiazol-4-yl]methylsulfanyl]-3,5-dicyano-4-pyridinyl]phenoxy]ethylamino]-3-(1H-imidazol-5-yl)propanoyl]amino]propanoic acid;dihydrochloride

C34H32Cl3N9O4S2 — CID 122639692

About (2S)-2-[[(2S)-2-[2-[4-[2-amino-6-[[2-(4-chlorophenyl)-1,3-thiazol-4-yl]methylsulfanyl]-3,5-dicyano-4-pyridinyl]phenoxy]ethylamino]-3-(1H-imidazol-5-yl)propanoyl]amino]propanoic acid;dihydrochloride

(2S)-2-[[(2S)-2-[2-[4-[2-amino-6-[[2-(4-chlorophenyl)-1,3-thiazol-4-yl]methylsulfanyl]-3,5-dicyano-4-pyridinyl]phenoxy]ethylamino]-3-(1H-imidazol-5-yl)propanoyl]amino]propanoic acid;dihydrochloride (PubChem CID 122639692) has the molecular formula C34H32Cl3N9O4S2 and a molecular weight of 801.18 g/mol. Its IUPAC name is (2S)-2-[[(2S)-2-[2-[4-[2-amino-6-[[2-(4-chlorophenyl)-1,3-thiazol-4-yl]methylsulfanyl]-3,5-dicyano-4-pyridinyl]phenoxy]ethylamino]-3-(1H-imidazol-5-yl)propanoyl]amino]propanoic acid;dihydrochloride.

Molecular Properties

• Compound Name: (2S)-2-[[(2S)-2-[2-[4-[2-amino-6-[[2-(4-chlorophenyl)-1,3-thiazol-4-yl]methylsulfanyl]-3,5-dicyano-4-pyridinyl]phenoxy]ethylamino]-3-(1H-imidazol-5-yl)propanoyl]amino]propanoic acid;dihydrochloride
• PubChem CID: 122639692
• Molecular Formula: C34H32Cl3N9O4S2
• Molecular Weight: 801.18 g/mol
• Exact Mass: 799.11
• IUPAC Name: (2S)-2-[[(2S)-2-[2-[4-[2-amino-6-[[2-(4-chlorophenyl)-1,3-thiazol-4-yl]methylsulfanyl]-3,5-dicyano-4-pyridinyl]phenoxy]ethylamino]-3-(1H-imidazol-5-yl)propanoyl]amino]propanoic acid;dihydrochloride
• SMILES: C[C@H](NC(=O)[C@H](Cc1cnc[nH]1)NCCOc1ccc(-c2c(C#N)c(N)nc(SCc3csc(-c4ccc(Cl)cc4)n3)c2C#N)cc1)C(=O)O.Cl.Cl
• InChI: InChI=1S/C34H30ClN9O4S2.2ClH/c1-19(34(46)47)42-31(45)28(12-23-15-39-18-41-23)40-10-11-48-25-8-4-20(5-9-25)29-26(13-36)30(38)44-33(27(29)14-37)50-17-24-16-49-32(43-24)21-2-6-22(35)7-3-21;;/h2-9,15-16,18-19,28,40H,10-12,17H2,1H3,(H2,38,44)(H,39,41)(H,42,45)(H,46,47);2*1H/t19-,28-;;/m0../s1
• InChIKey: RYKYNVRUORJOCO-ITMKQHCZSA-N
• XLogP: 5.88
• TPSA: 215.72 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 12
• Rotatable Bonds: 15
• Heavy Atoms: 52
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	801.18
LogP ≤ 5	5.88
H-Bond Donors ≤ 5	5
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-[[(2S)-2-[2-[4-[2-amino-6-[[2-(4-chlorophenyl)-1,3-thiazol-4-yl]methylsulfanyl]-3,5-dicyano-4-pyridinyl]phenoxy]ethylamino]-3-(1H-imidazol-5-yl)propanoyl]amino]propanoic acid;dihydrochloride?

The IUPAC name of (2S)-2-[[(2S)-2-[2-[4-[2-amino-6-[[2-(4-chlorophenyl)-1,3-thiazol-4-yl]methylsulfanyl]-3,5-dicyano-4-pyridinyl]phenoxy]ethylamino]-3-(1H-imidazol-5-yl)propanoyl]amino]propanoic acid;dihydrochloride (CID 122639692) is (2S)-2-[[(2S)-2-[2-[4-[2-amino-6-[[2-(4-chlorophenyl)-1,3-thiazol-4-yl]methylsulfanyl]-3,5-dicyano-4-pyridinyl]phenoxy]ethylamino]-3-(1H-imidazol-5-yl)propanoyl]amino]propanoic acid;dihydrochloride.

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

The canonical SMILES for (2S)-2-[[(2S)-2-[2-[4-[2-amino-6-[[2-(4-chlorophenyl)-1,3-thiazol-4-yl]methylsulfanyl]-3,5-dicyano-4-pyridinyl]phenoxy]ethylamino]-3-(1H-imidazol-5-yl)propanoyl]amino]propanoic acid;dihydrochloride is C[C@H](NC(=O)[C@H](Cc1cnc[nH]1)NCCOc1ccc(-c2c(C#N)c(N)nc(SCc3csc(-c4ccc(Cl)cc4)n3)c2C#N)cc1)C(=O)O.Cl.Cl.

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

The InChIKey is RYKYNVRUORJOCO-ITMKQHCZSA-N. The full InChI is InChI=1S/C34H30ClN9O4S2.2ClH/c1-19(34(46)47)42-31(45)28(12-23-15-39-18-41-23)40-10-11-48-25-8-4-20(5-9-25)29-26(13-36)30(38)44-33(27(29)14-37)50-17-24-16-49-32(43-24)21-2-6-22(35)7-3-21;;/h2-9,15-16,18-19,28,40H,10-12,17H2,1H3,(H2,38,44)(H,39,41)(H,42,45)(H,46,47);2*1H/t19-,28-;;/m0../s1.

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

(2S)-2-[[(2S)-2-[2-[4-[2-amino-6-[[2-(4-chlorophenyl)-1,3-thiazol-4-yl]methylsulfanyl]-3,5-dicyano-4-pyridinyl]phenoxy]ethylamino]-3-(1H-imidazol-5-yl)propanoyl]amino]propanoic acid;dihydrochloride has a molecular weight of 801.18 g/mol, XLogP of 5.88, 15 rotatable bonds, 5 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-[[(2S)-2-[2-[4-[2-amino-6-[[2-(4-chlorophenyl)-1,3-thiazol-4-yl]methylsulfanyl]-3,5-dicyano-4-pyridinyl]phenoxy]ethylamino]-3-(1H-imidazol-5-yl)propanoyl]amino]propanoic acid;dihydrochloride is sourced from PubChem (CID 122639692), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).