2-[4-[2-[[2-(4-chlorophenyl)-1,3-thiazol-4-yl]methylsulfanyl]-3,5-dicyano-6-pyrrolidin-1-yl-4-pyridinyl]phenoxy]ethyl (2S)-2-[[(2S)-2,6-diaminohexanoyl]amino]propanoate;hydrochloride

C38H42Cl2N8O4S2 — CID 46850944

About 2-[4-[2-[[2-(4-chlorophenyl)-1,3-thiazol-4-yl]methylsulfanyl]-3,5-dicyano-6-pyrrolidin-1-yl-4-pyridinyl]phenoxy]ethyl (2S)-2-[[(2S)-2,6-diaminohexanoyl]amino]propanoate;hydrochloride

2-[4-[2-[[2-(4-chlorophenyl)-1,3-thiazol-4-yl]methylsulfanyl]-3,5-dicyano-6-pyrrolidin-1-yl-4-pyridinyl]phenoxy]ethyl (2S)-2-[[(2S)-2,6-diaminohexanoyl]amino]propanoate;hydrochloride (PubChem CID 46850944) has the molecular formula C38H42Cl2N8O4S2 and a molecular weight of 809.85 g/mol. Its IUPAC name is 2-[4-[2-[[2-(4-chlorophenyl)-1,3-thiazol-4-yl]methylsulfanyl]-3,5-dicyano-6-pyrrolidin-1-yl-4-pyridinyl]phenoxy]ethyl (2S)-2-[[(2S)-2,6-diaminohexanoyl]amino]propanoate;hydrochloride.

Molecular Properties

• Compound Name: 2-[4-[2-[[2-(4-chlorophenyl)-1,3-thiazol-4-yl]methylsulfanyl]-3,5-dicyano-6-pyrrolidin-1-yl-4-pyridinyl]phenoxy]ethyl (2S)-2-[[(2S)-2,6-diaminohexanoyl]amino]propanoate;hydrochloride
• PubChem CID: 46850944
• Molecular Formula: C38H42Cl2N8O4S2
• Molecular Weight: 809.85 g/mol
• Exact Mass: 808.21
• IUPAC Name: 2-[4-[2-[[2-(4-chlorophenyl)-1,3-thiazol-4-yl]methylsulfanyl]-3,5-dicyano-6-pyrrolidin-1-yl-4-pyridinyl]phenoxy]ethyl (2S)-2-[[(2S)-2,6-diaminohexanoyl]amino]propanoate;hydrochloride
• SMILES: C[C@H](NC(=O)[C@@H](N)CCCCN)C(=O)OCCOc1ccc(-c2c(C#N)c(SCc3csc(-c4ccc(Cl)cc4)n3)nc(N3CCCC3)c2C#N)cc1.Cl
• InChI: InChI=1S/C38H41ClN8O4S2.ClH/c1-24(44-35(48)32(43)6-2-3-15-40)38(49)51-19-18-50-29-13-9-25(10-14-29)33-30(20-41)34(47-16-4-5-17-47)46-37(31(33)21-42)53-23-28-22-52-36(45-28)26-7-11-27(39)12-8-26;/h7-14,22,24,32H,2-6,15-19,23,40,43H2,1H3,(H,44,48);1H/t24-,32-;/m0./s1
• InChIKey: AIPPYTKNIKVUNS-YKDDZSCMSA-N
• XLogP: 6.47
• TPSA: 193.27 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 13
• Rotatable Bonds: 17
• Heavy Atoms: 54
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	809.85
LogP ≤ 5	6.47
H-Bond Donors ≤ 5	3
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-[[2-(4-chlorophenyl)-1,3-thiazol-4-yl]methylsulfanyl]-3,5-dicyano-6-pyrrolidin-1-yl-4-pyridinyl]phenoxy]ethyl (2S)-2-[[(2S)-2,6-diaminohexanoyl]amino]propanoate;hydrochloride?

The IUPAC name of 2-[4-[2-[[2-(4-chlorophenyl)-1,3-thiazol-4-yl]methylsulfanyl]-3,5-dicyano-6-pyrrolidin-1-yl-4-pyridinyl]phenoxy]ethyl (2S)-2-[[(2S)-2,6-diaminohexanoyl]amino]propanoate;hydrochloride (CID 46850944) is 2-[4-[2-[[2-(4-chlorophenyl)-1,3-thiazol-4-yl]methylsulfanyl]-3,5-dicyano-6-pyrrolidin-1-yl-4-pyridinyl]phenoxy]ethyl (2S)-2-[[(2S)-2,6-diaminohexanoyl]amino]propanoate;hydrochloride.

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

The canonical SMILES for 2-[4-[2-[[2-(4-chlorophenyl)-1,3-thiazol-4-yl]methylsulfanyl]-3,5-dicyano-6-pyrrolidin-1-yl-4-pyridinyl]phenoxy]ethyl (2S)-2-[[(2S)-2,6-diaminohexanoyl]amino]propanoate;hydrochloride is C[C@H](NC(=O)[C@@H](N)CCCCN)C(=O)OCCOc1ccc(-c2c(C#N)c(SCc3csc(-c4ccc(Cl)cc4)n3)nc(N3CCCC3)c2C#N)cc1.Cl.

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

The InChIKey is AIPPYTKNIKVUNS-YKDDZSCMSA-N. The full InChI is InChI=1S/C38H41ClN8O4S2.ClH/c1-24(44-35(48)32(43)6-2-3-15-40)38(49)51-19-18-50-29-13-9-25(10-14-29)33-30(20-41)34(47-16-4-5-17-47)46-37(31(33)21-42)53-23-28-22-52-36(45-28)26-7-11-27(39)12-8-26;/h7-14,22,24,32H,2-6,15-19,23,40,43H2,1H3,(H,44,48);1H/t24-,32-;/m0./s1.

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

2-[4-[2-[[2-(4-chlorophenyl)-1,3-thiazol-4-yl]methylsulfanyl]-3,5-dicyano-6-pyrrolidin-1-yl-4-pyridinyl]phenoxy]ethyl (2S)-2-[[(2S)-2,6-diaminohexanoyl]amino]propanoate;hydrochloride has a molecular weight of 809.85 g/mol, XLogP of 6.47, 17 rotatable bonds, 3 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-[2-[[2-(4-chlorophenyl)-1,3-thiazol-4-yl]methylsulfanyl]-3,5-dicyano-6-pyrrolidin-1-yl-4-pyridinyl]phenoxy]ethyl (2S)-2-[[(2S)-2,6-diaminohexanoyl]amino]propanoate;hydrochloride is sourced from PubChem (CID 46850944), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).