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)-2,3-bis[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]propanoate

C45H51ClN8O8S2 — CID 86643851

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)-2,3-bis[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]propanoate

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)-2,3-bis[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]propanoate (PubChem CID 86643851) has the molecular formula C45H51ClN8O8S2 and a molecular weight of 931.54 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)-2,3-bis[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]propanoate.

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)-2,3-bis[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]propanoate
• PubChem CID: 86643851
• Molecular Formula: C45H51ClN8O8S2
• Molecular Weight: 931.54 g/mol
• Exact Mass: 930.30
• 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)-2,3-bis[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]propanoate
• SMILES: C[C@H](NC(=O)[C@H](CNC(=O)OC(C)(C)C)NC(=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/C45H51ClN8O8S2/c1-27(50-38(55)35(52-43(58)62-45(5,6)7)24-49-42(57)61-44(2,3)4)41(56)60-21-20-59-32-16-12-28(13-17-32)36-33(22-47)37(54-18-8-9-19-54)53-40(34(36)23-48)64-26-31-25-63-39(51-31)29-10-14-30(46)15-11-29/h10-17,25,27,35H,8-9,18-21,24,26H2,1-7H3,(H,49,57)(H,50,55)(H,52,58)/t27-,35-/m0/s1
• InChIKey: LYEJAVGZCCAGJN-UXCMTWRGSA-N
• XLogP: 8.01
• TPSA: 217.89 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 15
• Rotatable Bonds: 16
• Heavy Atoms: 64
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	931.54
LogP ≤ 5	8.01
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	15

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'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)-2,3-bis[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]propanoate?

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)-2,3-bis[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]propanoate (CID 86643851) 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)-2,3-bis[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]propanoate.

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)-2,3-bis[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]propanoate?

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)-2,3-bis[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]propanoate is C[C@H](NC(=O)[C@H](CNC(=O)OC(C)(C)C)NC(=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)-2-[[(2S)-2,3-bis[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]propanoate?

The InChIKey is LYEJAVGZCCAGJN-UXCMTWRGSA-N. The full InChI is InChI=1S/C45H51ClN8O8S2/c1-27(50-38(55)35(52-43(58)62-45(5,6)7)24-49-42(57)61-44(2,3)4)41(56)60-21-20-59-32-16-12-28(13-17-32)36-33(22-47)37(54-18-8-9-19-54)53-40(34(36)23-48)64-26-31-25-63-39(51-31)29-10-14-30(46)15-11-29/h10-17,25,27,35H,8-9,18-21,24,26H2,1-7H3,(H,49,57)(H,50,55)(H,52,58)/t27-,35-/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)-2,3-bis[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]propanoate?

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)-2,3-bis[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]propanoate has a molecular weight of 931.54 g/mol, XLogP of 8.01, 16 rotatable bonds, 3 hydrogen bond donors, and 15 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)-2,3-bis[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]propanoate is sourced from PubChem (CID 86643851), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).