2-[4-[2-amino-6-[[2-(4-chlorophenyl)-1,3-thiazol-4-yl]methylsulfanyl]-3,5-dicyano-4-pyridinyl]phenoxy]ethyl (2S)-2-[(2-aminoacetyl)amino]-4-methylpentanoate

C33H32ClN7O4S2 — CID 163504359

About 2-[4-[2-amino-6-[[2-(4-chlorophenyl)-1,3-thiazol-4-yl]methylsulfanyl]-3,5-dicyano-4-pyridinyl]phenoxy]ethyl (2S)-2-[(2-aminoacetyl)amino]-4-methylpentanoate

2-[4-[2-amino-6-[[2-(4-chlorophenyl)-1,3-thiazol-4-yl]methylsulfanyl]-3,5-dicyano-4-pyridinyl]phenoxy]ethyl (2S)-2-[(2-aminoacetyl)amino]-4-methylpentanoate (PubChem CID 163504359) has the molecular formula C33H32ClN7O4S2 and a molecular weight of 690.25 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 (2S)-2-[(2-aminoacetyl)amino]-4-methylpentanoate.

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 (2S)-2-[(2-aminoacetyl)amino]-4-methylpentanoate
• PubChem CID: 163504359
• Molecular Formula: C33H32ClN7O4S2
• Molecular Weight: 690.25 g/mol
• Exact Mass: 689.16
• IUPAC Name: 2-[4-[2-amino-6-[[2-(4-chlorophenyl)-1,3-thiazol-4-yl]methylsulfanyl]-3,5-dicyano-4-pyridinyl]phenoxy]ethyl (2S)-2-[(2-aminoacetyl)amino]-4-methylpentanoate
• SMILES: CC(C)C[C@H](NC(=O)CN)C(=O)OCCOc1ccc(-c2c(C#N)c(N)nc(SCc3csc(-c4ccc(Cl)cc4)n3)c2C#N)cc1
• InChI: InChI=1S/C33H32ClN7O4S2/c1-19(2)13-27(40-28(42)16-37)33(43)45-12-11-44-24-9-5-20(6-10-24)29-25(14-35)30(38)41-32(26(29)15-36)47-18-23-17-46-31(39-23)21-3-7-22(34)8-4-21/h3-10,17,19,27H,11-13,16,18,37H2,1-2H3,(H2,38,41)(H,40,42)/t27-/m0/s1
• InChIKey: CXIWXUNIXCCURZ-MHZLTWQESA-N
• XLogP: 5.55
• TPSA: 190.03 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 12
• Rotatable Bonds: 14
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	690.25
LogP ≤ 5	5.55
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 2-[4-[2-amino-6-[[2-(4-chlorophenyl)-1,3-thiazol-4-yl]methylsulfanyl]-3,5-dicyano-4-pyridinyl]phenoxy]ethyl (2S)-2-[(2-aminoacetyl)amino]-4-methylpentanoate?

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 (2S)-2-[(2-aminoacetyl)amino]-4-methylpentanoate (CID 163504359) is 2-[4-[2-amino-6-[[2-(4-chlorophenyl)-1,3-thiazol-4-yl]methylsulfanyl]-3,5-dicyano-4-pyridinyl]phenoxy]ethyl (2S)-2-[(2-aminoacetyl)amino]-4-methylpentanoate.

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 (2S)-2-[(2-aminoacetyl)amino]-4-methylpentanoate?

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 (2S)-2-[(2-aminoacetyl)amino]-4-methylpentanoate is CC(C)C[C@H](NC(=O)CN)C(=O)OCCOc1ccc(-c2c(C#N)c(N)nc(SCc3csc(-c4ccc(Cl)cc4)n3)c2C#N)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 (2S)-2-[(2-aminoacetyl)amino]-4-methylpentanoate?

The InChIKey is CXIWXUNIXCCURZ-MHZLTWQESA-N. The full InChI is InChI=1S/C33H32ClN7O4S2/c1-19(2)13-27(40-28(42)16-37)33(43)45-12-11-44-24-9-5-20(6-10-24)29-25(14-35)30(38)41-32(26(29)15-36)47-18-23-17-46-31(39-23)21-3-7-22(34)8-4-21/h3-10,17,19,27H,11-13,16,18,37H2,1-2H3,(H2,38,41)(H,40,42)/t27-/m0/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 (2S)-2-[(2-aminoacetyl)amino]-4-methylpentanoate?

2-[4-[2-amino-6-[[2-(4-chlorophenyl)-1,3-thiazol-4-yl]methylsulfanyl]-3,5-dicyano-4-pyridinyl]phenoxy]ethyl (2S)-2-[(2-aminoacetyl)amino]-4-methylpentanoate has a molecular weight of 690.25 g/mol, XLogP of 5.55, 14 rotatable bonds, 3 hydrogen bond donors, and 12 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 (2S)-2-[(2-aminoacetyl)amino]-4-methylpentanoate is sourced from PubChem (CID 163504359), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).