tert-butyl (3R)-4-[[(2S)-1-[2-[4-[2-[[2-(4-chlorophenyl)-1,3-thiazol-4-yl]methylsulfanyl]-3-cyano-5-isocyano-6-pyrrolidin-1-yl-4-pyridinyl]phenoxy]ethoxy]-1-oxopropan-2-yl]amino]-3-methyl-4-oxobutanoate;2-[4-[2-[[2-(4-chlorophenyl)-1,3-thiazol-4-yl]methylsulfanyl]-3-cyano-5-isocyano-6-pyrrolidin-1-yl-4-pyridinyl]phenoxy]ethyl (2S)-2-[[(2S)-2-aminopropanoyl]amino]propanoate;diiodovanadium;iodomethane;dihydrochloride

C77H82Cl4I3N13O10S4V — CID 159191935

About tert-butyl (3R)-4-[[(2S)-1-[2-[4-[2-[[2-(4-chlorophenyl)-1,3-thiazol-4-yl]methylsulfanyl]-3-cyano-5-isocyano-6-pyrrolidin-1-yl-4-pyridinyl]phenoxy]ethoxy]-1-oxopropan-2-yl]amino]-3-methyl-4-oxobutanoate;2-[4-[2-[[2-(4-chlorophenyl)-1,3-thiazol-4-yl]methylsulfanyl]-3-cyano-5-isocyano-6-pyrrolidin-1-yl-4-pyridinyl]phenoxy]ethyl (2S)-2-[[(2S)-2-aminopropanoyl]amino]propanoate;diiodovanadium;iodomethane;dihydrochloride

tert-butyl (3R)-4-[[(2S)-1-[2-[4-[2-[[2-(4-chlorophenyl)-1,3-thiazol-4-yl]methylsulfanyl]-3-cyano-5-isocyano-6-pyrrolidin-1-yl-4-pyridinyl]phenoxy]ethoxy]-1-oxopropan-2-yl]amino]-3-methyl-4-oxobutanoate;2-[4-[2-[[2-(4-chlorophenyl)-1,3-thiazol-4-yl]methylsulfanyl]-3-cyano-5-isocyano-6-pyrrolidin-1-yl-4-pyridinyl]phenoxy]ethyl (2S)-2-[[(2S)-2-aminopropanoyl]amino]propanoate;diiodovanadium;iodomethane;dihydrochloride (PubChem CID 159191935) has the molecular formula C77H82Cl4I3N13O10S4V and a molecular weight of 2051.32 g/mol. Its IUPAC name is tert-butyl (3R)-4-[[(2S)-1-[2-[4-[2-[[2-(4-chlorophenyl)-1,3-thiazol-4-yl]methylsulfanyl]-3-cyano-5-isocyano-6-pyrrolidin-1-yl-4-pyridinyl]phenoxy]ethoxy]-1-oxopropan-2-yl]amino]-3-methyl-4-oxobutanoate;2-[4-[2-[[2-(4-chlorophenyl)-1,3-thiazol-4-yl]methylsulfanyl]-3-cyano-5-isocyano-6-pyrrolidin-1-yl-4-pyridinyl]phenoxy]ethyl (2S)-2-[[(2S)-2-aminopropanoyl]amino]propanoate;diiodovanadium;iodomethane;dihydrochloride.

Molecular Properties

• Compound Name: tert-butyl (3R)-4-[[(2S)-1-[2-[4-[2-[[2-(4-chlorophenyl)-1,3-thiazol-4-yl]methylsulfanyl]-3-cyano-5-isocyano-6-pyrrolidin-1-yl-4-pyridinyl]phenoxy]ethoxy]-1-oxopropan-2-yl]amino]-3-methyl-4-oxobutanoate;2-[4-[2-[[2-(4-chlorophenyl)-1,3-thiazol-4-yl]methylsulfanyl]-3-cyano-5-isocyano-6-pyrrolidin-1-yl-4-pyridinyl]phenoxy]ethyl (2S)-2-[[(2S)-2-aminopropanoyl]amino]propanoate;diiodovanadium;iodomethane;dihydrochloride
• PubChem CID: 159191935
• Molecular Formula: C77H82Cl4I3N13O10S4V
• Molecular Weight: 2051.32 g/mol
• Exact Mass: 2048.05
• IUPAC Name: tert-butyl (3R)-4-[[(2S)-1-[2-[4-[2-[[2-(4-chlorophenyl)-1,3-thiazol-4-yl]methylsulfanyl]-3-cyano-5-isocyano-6-pyrrolidin-1-yl-4-pyridinyl]phenoxy]ethoxy]-1-oxopropan-2-yl]amino]-3-methyl-4-oxobutanoate;2-[4-[2-[[2-(4-chlorophenyl)-1,3-thiazol-4-yl]methylsulfanyl]-3-cyano-5-isocyano-6-pyrrolidin-1-yl-4-pyridinyl]phenoxy]ethyl (2S)-2-[[(2S)-2-aminopropanoyl]amino]propanoate;diiodovanadium;iodomethane;dihydrochloride
• SMILES: CI.Cl.Cl.I[V]I.[C-]#[N+]c1c(N2CCCC2)nc(SCc2csc(-c3ccc(Cl)cc3)n2)c(C#N)c1-c1ccc(OCCOC(=O)[C@H](C)NC(=O)[C@H](C)CC(=O)OC(C)(C)C)cc1.[C-]#[N+]c1c(N2CCCC2)nc(SCc2csc(-c3ccc(Cl)cc3)n2)c(C#N)c1-c1ccc(OCCOC(=O)[C@H](C)NC(=O)[C@H](C)N)cc1
• InChI: InChI=1S/C41H43ClN6O6S2.C35H34ClN7O4S2.CH3I.2ClH.2HI.V/c1-25(21-33(49)54-41(3,4)5)37(50)45-26(2)40(51)53-20-19-52-31-15-11-27(12-16-31)34-32(22-43)39(47-36(35(34)44-6)48-17-7-8-18-48)56-24-30-23-55-38(46-30)28-9-13-29(42)14-10-28;1-21(38)32(44)40-22(2)35(45)47-17-16-46-27-12-8-23(9-13-27)29-28(18-37)34(42-31(30(29)39-3)43-14-4-5-15-43)49-20-26-19-48-33(41-26)24-6-10-25(36)11-7-24;1-2;;;;;/h9-16,23,25-26H,7-8,17-21,24H2,1-5H3,(H,45,50);6-13,19,21-22H,4-5,14-17,20,38H2,1-2H3,(H,40,44);1H3;4*1H;/q;;;;;;;+2/p-2/t25-,26+;21-,22-;;;;;;/m10....../s1
• InChIKey: GEGKFWDDBGHFFD-HFFZHBBRSA-L
• XLogP: 18.91
• TPSA: 295.92 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 23
• Rotatable Bonds: 28
• Heavy Atoms: 112
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2051.32
LogP ≤ 5	18.91
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	23

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of tert-butyl (3R)-4-[[(2S)-1-[2-[4-[2-[[2-(4-chlorophenyl)-1,3-thiazol-4-yl]methylsulfanyl]-3-cyano-5-isocyano-6-pyrrolidin-1-yl-4-pyridinyl]phenoxy]ethoxy]-1-oxopropan-2-yl]amino]-3-methyl-4-oxobutanoate;2-[4-[2-[[2-(4-chlorophenyl)-1,3-thiazol-4-yl]methylsulfanyl]-3-cyano-5-isocyano-6-pyrrolidin-1-yl-4-pyridinyl]phenoxy]ethyl (2S)-2-[[(2S)-2-aminopropanoyl]amino]propanoate;diiodovanadium;iodomethane;dihydrochloride?

The IUPAC name of tert-butyl (3R)-4-[[(2S)-1-[2-[4-[2-[[2-(4-chlorophenyl)-1,3-thiazol-4-yl]methylsulfanyl]-3-cyano-5-isocyano-6-pyrrolidin-1-yl-4-pyridinyl]phenoxy]ethoxy]-1-oxopropan-2-yl]amino]-3-methyl-4-oxobutanoate;2-[4-[2-[[2-(4-chlorophenyl)-1,3-thiazol-4-yl]methylsulfanyl]-3-cyano-5-isocyano-6-pyrrolidin-1-yl-4-pyridinyl]phenoxy]ethyl (2S)-2-[[(2S)-2-aminopropanoyl]amino]propanoate;diiodovanadium;iodomethane;dihydrochloride (CID 159191935) is tert-butyl (3R)-4-[[(2S)-1-[2-[4-[2-[[2-(4-chlorophenyl)-1,3-thiazol-4-yl]methylsulfanyl]-3-cyano-5-isocyano-6-pyrrolidin-1-yl-4-pyridinyl]phenoxy]ethoxy]-1-oxopropan-2-yl]amino]-3-methyl-4-oxobutanoate;2-[4-[2-[[2-(4-chlorophenyl)-1,3-thiazol-4-yl]methylsulfanyl]-3-cyano-5-isocyano-6-pyrrolidin-1-yl-4-pyridinyl]phenoxy]ethyl (2S)-2-[[(2S)-2-aminopropanoyl]amino]propanoate;diiodovanadium;iodomethane;dihydrochloride.

What is the SMILES notation for tert-butyl (3R)-4-[[(2S)-1-[2-[4-[2-[[2-(4-chlorophenyl)-1,3-thiazol-4-yl]methylsulfanyl]-3-cyano-5-isocyano-6-pyrrolidin-1-yl-4-pyridinyl]phenoxy]ethoxy]-1-oxopropan-2-yl]amino]-3-methyl-4-oxobutanoate;2-[4-[2-[[2-(4-chlorophenyl)-1,3-thiazol-4-yl]methylsulfanyl]-3-cyano-5-isocyano-6-pyrrolidin-1-yl-4-pyridinyl]phenoxy]ethyl (2S)-2-[[(2S)-2-aminopropanoyl]amino]propanoate;diiodovanadium;iodomethane;dihydrochloride?

The canonical SMILES for tert-butyl (3R)-4-[[(2S)-1-[2-[4-[2-[[2-(4-chlorophenyl)-1,3-thiazol-4-yl]methylsulfanyl]-3-cyano-5-isocyano-6-pyrrolidin-1-yl-4-pyridinyl]phenoxy]ethoxy]-1-oxopropan-2-yl]amino]-3-methyl-4-oxobutanoate;2-[4-[2-[[2-(4-chlorophenyl)-1,3-thiazol-4-yl]methylsulfanyl]-3-cyano-5-isocyano-6-pyrrolidin-1-yl-4-pyridinyl]phenoxy]ethyl (2S)-2-[[(2S)-2-aminopropanoyl]amino]propanoate;diiodovanadium;iodomethane;dihydrochloride is CI.Cl.Cl.I[V]I.[C-]#[N+]c1c(N2CCCC2)nc(SCc2csc(-c3ccc(Cl)cc3)n2)c(C#N)c1-c1ccc(OCCOC(=O)[C@H](C)NC(=O)[C@H](C)CC(=O)OC(C)(C)C)cc1.[C-]#[N+]c1c(N2CCCC2)nc(SCc2csc(-c3ccc(Cl)cc3)n2)c(C#N)c1-c1ccc(OCCOC(=O)[C@H](C)NC(=O)[C@H](C)N)cc1.

What is the InChIKey of tert-butyl (3R)-4-[[(2S)-1-[2-[4-[2-[[2-(4-chlorophenyl)-1,3-thiazol-4-yl]methylsulfanyl]-3-cyano-5-isocyano-6-pyrrolidin-1-yl-4-pyridinyl]phenoxy]ethoxy]-1-oxopropan-2-yl]amino]-3-methyl-4-oxobutanoate;2-[4-[2-[[2-(4-chlorophenyl)-1,3-thiazol-4-yl]methylsulfanyl]-3-cyano-5-isocyano-6-pyrrolidin-1-yl-4-pyridinyl]phenoxy]ethyl (2S)-2-[[(2S)-2-aminopropanoyl]amino]propanoate;diiodovanadium;iodomethane;dihydrochloride?

The InChIKey is GEGKFWDDBGHFFD-HFFZHBBRSA-L. The full InChI is InChI=1S/C41H43ClN6O6S2.C35H34ClN7O4S2.CH3I.2ClH.2HI.V/c1-25(21-33(49)54-41(3,4)5)37(50)45-26(2)40(51)53-20-19-52-31-15-11-27(12-16-31)34-32(22-43)39(47-36(35(34)44-6)48-17-7-8-18-48)56-24-30-23-55-38(46-30)28-9-13-29(42)14-10-28;1-21(38)32(44)40-22(2)35(45)47-17-16-46-27-12-8-23(9-13-27)29-28(18-37)34(42-31(30(29)39-3)43-14-4-5-15-43)49-20-26-19-48-33(41-26)24-6-10-25(36)11-7-24;1-2;;;;;/h9-16,23,25-26H,7-8,17-21,24H2,1-5H3,(H,45,50);6-13,19,21-22H,4-5,14-17,20,38H2,1-2H3,(H,40,44);1H3;4*1H;/q;;;;;;;+2/p-2/t25-,26+;21-,22-;;;;;;/m10....../s1.

What are the key properties of tert-butyl (3R)-4-[[(2S)-1-[2-[4-[2-[[2-(4-chlorophenyl)-1,3-thiazol-4-yl]methylsulfanyl]-3-cyano-5-isocyano-6-pyrrolidin-1-yl-4-pyridinyl]phenoxy]ethoxy]-1-oxopropan-2-yl]amino]-3-methyl-4-oxobutanoate;2-[4-[2-[[2-(4-chlorophenyl)-1,3-thiazol-4-yl]methylsulfanyl]-3-cyano-5-isocyano-6-pyrrolidin-1-yl-4-pyridinyl]phenoxy]ethyl (2S)-2-[[(2S)-2-aminopropanoyl]amino]propanoate;diiodovanadium;iodomethane;dihydrochloride?

tert-butyl (3R)-4-[[(2S)-1-[2-[4-[2-[[2-(4-chlorophenyl)-1,3-thiazol-4-yl]methylsulfanyl]-3-cyano-5-isocyano-6-pyrrolidin-1-yl-4-pyridinyl]phenoxy]ethoxy]-1-oxopropan-2-yl]amino]-3-methyl-4-oxobutanoate;2-[4-[2-[[2-(4-chlorophenyl)-1,3-thiazol-4-yl]methylsulfanyl]-3-cyano-5-isocyano-6-pyrrolidin-1-yl-4-pyridinyl]phenoxy]ethyl (2S)-2-[[(2S)-2-aminopropanoyl]amino]propanoate;diiodovanadium;iodomethane;dihydrochloride has a molecular weight of 2051.32 g/mol, XLogP of 18.91, 28 rotatable bonds, 3 hydrogen bond donors, and 23 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl (3R)-4-[[(2S)-1-[2-[4-[2-[[2-(4-chlorophenyl)-1,3-thiazol-4-yl]methylsulfanyl]-3-cyano-5-isocyano-6-pyrrolidin-1-yl-4-pyridinyl]phenoxy]ethoxy]-1-oxopropan-2-yl]amino]-3-methyl-4-oxobutanoate;2-[4-[2-[[2-(4-chlorophenyl)-1,3-thiazol-4-yl]methylsulfanyl]-3-cyano-5-isocyano-6-pyrrolidin-1-yl-4-pyridinyl]phenoxy]ethyl (2S)-2-[[(2S)-2-aminopropanoyl]amino]propanoate;diiodovanadium;iodomethane;dihydrochloride is sourced from PubChem (CID 159191935), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).