2-[4-[2-[[2-(4-chlorophenyl)-1,3-thiazol-4-yl]methylsulfanyl]-3,5-dicyano-6-[4-(dimethylamino)butanoylamino]-4-pyridinyl]phenoxy]ethyl (2S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate

C41H46ClN7O6S2 — CID 70153036

About 2-[4-[2-[[2-(4-chlorophenyl)-1,3-thiazol-4-yl]methylsulfanyl]-3,5-dicyano-6-[4-(dimethylamino)butanoylamino]-4-pyridinyl]phenoxy]ethyl (2S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate

2-[4-[2-[[2-(4-chlorophenyl)-1,3-thiazol-4-yl]methylsulfanyl]-3,5-dicyano-6-[4-(dimethylamino)butanoylamino]-4-pyridinyl]phenoxy]ethyl (2S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate (PubChem CID 70153036) has the molecular formula C41H46ClN7O6S2 and a molecular weight of 832.45 g/mol. Its IUPAC name is 2-[4-[2-[[2-(4-chlorophenyl)-1,3-thiazol-4-yl]methylsulfanyl]-3,5-dicyano-6-[4-(dimethylamino)butanoylamino]-4-pyridinyl]phenoxy]ethyl (2S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate.

Molecular Properties

• Compound Name: 2-[4-[2-[[2-(4-chlorophenyl)-1,3-thiazol-4-yl]methylsulfanyl]-3,5-dicyano-6-[4-(dimethylamino)butanoylamino]-4-pyridinyl]phenoxy]ethyl (2S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate
• PubChem CID: 70153036
• Molecular Formula: C41H46ClN7O6S2
• Molecular Weight: 832.45 g/mol
• Exact Mass: 831.26
• IUPAC Name: 2-[4-[2-[[2-(4-chlorophenyl)-1,3-thiazol-4-yl]methylsulfanyl]-3,5-dicyano-6-[4-(dimethylamino)butanoylamino]-4-pyridinyl]phenoxy]ethyl (2S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate
• SMILES: CC(C)[C@H](NC(=O)OC(C)(C)C)C(=O)OCCOc1ccc(-c2c(C#N)c(NC(=O)CCCN(C)C)nc(SCc3csc(-c4ccc(Cl)cc4)n3)c2C#N)cc1
• InChI: InChI=1S/C41H46ClN7O6S2/c1-25(2)35(47-40(52)55-41(3,4)5)39(51)54-20-19-53-30-16-12-26(13-17-30)34-31(21-43)36(46-33(50)9-8-18-49(6)7)48-38(32(34)22-44)57-24-29-23-56-37(45-29)27-10-14-28(42)15-11-27/h10-17,23,25,35H,8-9,18-20,24H2,1-7H3,(H,47,52)(H,46,48,50)/t35-/m0/s1
• InChIKey: VJVFNTYARLQSSI-DHUJRADRSA-N
• XLogP: 8.31
• TPSA: 179.56 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 13
• Rotatable Bonds: 17
• Heavy Atoms: 57
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	832.45
LogP ≤ 5	8.31
H-Bond Donors ≤ 5	2
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-[4-(dimethylamino)butanoylamino]-4-pyridinyl]phenoxy]ethyl (2S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate?

The IUPAC name of 2-[4-[2-[[2-(4-chlorophenyl)-1,3-thiazol-4-yl]methylsulfanyl]-3,5-dicyano-6-[4-(dimethylamino)butanoylamino]-4-pyridinyl]phenoxy]ethyl (2S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate (CID 70153036) is 2-[4-[2-[[2-(4-chlorophenyl)-1,3-thiazol-4-yl]methylsulfanyl]-3,5-dicyano-6-[4-(dimethylamino)butanoylamino]-4-pyridinyl]phenoxy]ethyl (2S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate.

What is the SMILES notation for 2-[4-[2-[[2-(4-chlorophenyl)-1,3-thiazol-4-yl]methylsulfanyl]-3,5-dicyano-6-[4-(dimethylamino)butanoylamino]-4-pyridinyl]phenoxy]ethyl (2S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate?

The canonical SMILES for 2-[4-[2-[[2-(4-chlorophenyl)-1,3-thiazol-4-yl]methylsulfanyl]-3,5-dicyano-6-[4-(dimethylamino)butanoylamino]-4-pyridinyl]phenoxy]ethyl (2S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate is CC(C)[C@H](NC(=O)OC(C)(C)C)C(=O)OCCOc1ccc(-c2c(C#N)c(NC(=O)CCCN(C)C)nc(SCc3csc(-c4ccc(Cl)cc4)n3)c2C#N)cc1.

What is the InChIKey of 2-[4-[2-[[2-(4-chlorophenyl)-1,3-thiazol-4-yl]methylsulfanyl]-3,5-dicyano-6-[4-(dimethylamino)butanoylamino]-4-pyridinyl]phenoxy]ethyl (2S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate?

The InChIKey is VJVFNTYARLQSSI-DHUJRADRSA-N. The full InChI is InChI=1S/C41H46ClN7O6S2/c1-25(2)35(47-40(52)55-41(3,4)5)39(51)54-20-19-53-30-16-12-26(13-17-30)34-31(21-43)36(46-33(50)9-8-18-49(6)7)48-38(32(34)22-44)57-24-29-23-56-37(45-29)27-10-14-28(42)15-11-27/h10-17,23,25,35H,8-9,18-20,24H2,1-7H3,(H,47,52)(H,46,48,50)/t35-/m0/s1.

What are the key properties of 2-[4-[2-[[2-(4-chlorophenyl)-1,3-thiazol-4-yl]methylsulfanyl]-3,5-dicyano-6-[4-(dimethylamino)butanoylamino]-4-pyridinyl]phenoxy]ethyl (2S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate?

2-[4-[2-[[2-(4-chlorophenyl)-1,3-thiazol-4-yl]methylsulfanyl]-3,5-dicyano-6-[4-(dimethylamino)butanoylamino]-4-pyridinyl]phenoxy]ethyl (2S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate has a molecular weight of 832.45 g/mol, XLogP of 8.31, 17 rotatable bonds, 2 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-[4-(dimethylamino)butanoylamino]-4-pyridinyl]phenoxy]ethyl (2S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate is sourced from PubChem (CID 70153036), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).