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

C43H48ClN7O6S2 — CID 68764766

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)-4-methyl-2-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoylamino]pentanoate

2-[4-[2-[[2-(4-chlorophenyl)-1,3-thiazol-4-yl]methylsulfanyl]-3,5-dicyano-6-pyrrolidin-1-yl-4-pyridinyl]phenoxy]ethyl (2S)-4-methyl-2-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoylamino]pentanoate (PubChem CID 68764766) has the molecular formula C43H48ClN7O6S2 and a molecular weight of 858.49 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)-4-methyl-2-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoylamino]pentanoate.

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)-4-methyl-2-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoylamino]pentanoate
• PubChem CID: 68764766
• Molecular Formula: C43H48ClN7O6S2
• Molecular Weight: 858.49 g/mol
• Exact Mass: 857.28
• 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)-4-methyl-2-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoylamino]pentanoate
• SMILES: CC(C)C[C@H](NC(=O)CCNC(=O)OC(C)(C)C)C(=O)OCCOc1ccc(-c2c(C#N)c(SCc3csc(-c4ccc(Cl)cc4)n3)nc(N3CCCC3)c2C#N)cc1
• InChI: InChI=1S/C43H48ClN7O6S2/c1-27(2)22-35(49-36(52)16-17-47-42(54)57-43(3,4)5)41(53)56-21-20-55-32-14-10-28(11-15-32)37-33(23-45)38(51-18-6-7-19-51)50-40(34(37)24-46)59-26-31-25-58-39(48-31)29-8-12-30(44)13-9-29/h8-15,25,27,35H,6-7,16-22,26H2,1-5H3,(H,47,54)(H,49,52)/t35-/m0/s1
• InChIKey: SUZOVNZZSAEMQQ-DHUJRADRSA-N
• XLogP: 8.53
• TPSA: 179.56 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 13
• Rotatable Bonds: 17
• Heavy Atoms: 59
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	858.49
LogP ≤ 5	8.53
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-pyrrolidin-1-yl-4-pyridinyl]phenoxy]ethyl (2S)-4-methyl-2-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoylamino]pentanoate?

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)-4-methyl-2-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoylamino]pentanoate (CID 68764766) 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)-4-methyl-2-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoylamino]pentanoate.

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)-4-methyl-2-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoylamino]pentanoate?

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)-4-methyl-2-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoylamino]pentanoate is CC(C)C[C@H](NC(=O)CCNC(=O)OC(C)(C)C)C(=O)OCCOc1ccc(-c2c(C#N)c(SCc3csc(-c4ccc(Cl)cc4)n3)nc(N3CCCC3)c2C#N)cc1.

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)-4-methyl-2-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoylamino]pentanoate?

The InChIKey is SUZOVNZZSAEMQQ-DHUJRADRSA-N. The full InChI is InChI=1S/C43H48ClN7O6S2/c1-27(2)22-35(49-36(52)16-17-47-42(54)57-43(3,4)5)41(53)56-21-20-55-32-14-10-28(11-15-32)37-33(23-45)38(51-18-6-7-19-51)50-40(34(37)24-46)59-26-31-25-58-39(48-31)29-8-12-30(44)13-9-29/h8-15,25,27,35H,6-7,16-22,26H2,1-5H3,(H,47,54)(H,49,52)/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-pyrrolidin-1-yl-4-pyridinyl]phenoxy]ethyl (2S)-4-methyl-2-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoylamino]pentanoate?

2-[4-[2-[[2-(4-chlorophenyl)-1,3-thiazol-4-yl]methylsulfanyl]-3,5-dicyano-6-pyrrolidin-1-yl-4-pyridinyl]phenoxy]ethyl (2S)-4-methyl-2-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoylamino]pentanoate has a molecular weight of 858.49 g/mol, XLogP of 8.53, 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-pyrrolidin-1-yl-4-pyridinyl]phenoxy]ethyl (2S)-4-methyl-2-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoylamino]pentanoate is sourced from PubChem (CID 68764766), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).