[1-[2-[(2-aminoacetyl)amino]-3-methylbut-3-enoyl]oxy-3-[4-[2-amino-6-[[2-(4-chlorophenyl)-1,3-oxazol-4-yl]methylsulfanyl]-3,5-dicyano-4-pyridinyl]phenoxy]propan-2-yl] 2-[(2-aminoacetyl)amino]-3-methylbutanoate

C40H42ClN9O8S — CID 91143222

About [1-[2-[(2-aminoacetyl)amino]-3-methylbut-3-enoyl]oxy-3-[4-[2-amino-6-[[2-(4-chlorophenyl)-1,3-oxazol-4-yl]methylsulfanyl]-3,5-dicyano-4-pyridinyl]phenoxy]propan-2-yl] 2-[(2-aminoacetyl)amino]-3-methylbutanoate

[1-[2-[(2-aminoacetyl)amino]-3-methylbut-3-enoyl]oxy-3-[4-[2-amino-6-[[2-(4-chlorophenyl)-1,3-oxazol-4-yl]methylsulfanyl]-3,5-dicyano-4-pyridinyl]phenoxy]propan-2-yl] 2-[(2-aminoacetyl)amino]-3-methylbutanoate (PubChem CID 91143222) has the molecular formula C40H42ClN9O8S and a molecular weight of 844.35 g/mol. Its IUPAC name is [1-[2-[(2-aminoacetyl)amino]-3-methylbut-3-enoyl]oxy-3-[4-[2-amino-6-[[2-(4-chlorophenyl)-1,3-oxazol-4-yl]methylsulfanyl]-3,5-dicyano-4-pyridinyl]phenoxy]propan-2-yl] 2-[(2-aminoacetyl)amino]-3-methylbutanoate.

Molecular Properties

• Compound Name: [1-[2-[(2-aminoacetyl)amino]-3-methylbut-3-enoyl]oxy-3-[4-[2-amino-6-[[2-(4-chlorophenyl)-1,3-oxazol-4-yl]methylsulfanyl]-3,5-dicyano-4-pyridinyl]phenoxy]propan-2-yl] 2-[(2-aminoacetyl)amino]-3-methylbutanoate
• PubChem CID: 91143222
• Molecular Formula: C40H42ClN9O8S
• Molecular Weight: 844.35 g/mol
• Exact Mass: 843.26
• IUPAC Name: [1-[2-[(2-aminoacetyl)amino]-3-methylbut-3-enoyl]oxy-3-[4-[2-amino-6-[[2-(4-chlorophenyl)-1,3-oxazol-4-yl]methylsulfanyl]-3,5-dicyano-4-pyridinyl]phenoxy]propan-2-yl] 2-[(2-aminoacetyl)amino]-3-methylbutanoate
• SMILES: C=C(C)C(NC(=O)CN)C(=O)OCC(COc1ccc(-c2c(C#N)c(N)nc(SCc3coc(-c4ccc(Cl)cc4)n3)c2C#N)cc1)OC(=O)C(NC(=O)CN)C(C)C
• InChI: InChI=1S/C40H42ClN9O8S/c1-21(2)34(48-31(51)15-44)39(53)57-19-28(58-40(54)35(22(3)4)49-32(52)16-45)18-55-27-11-7-23(8-12-27)33-29(13-42)36(46)50-38(30(33)14-43)59-20-26-17-56-37(47-26)24-5-9-25(41)10-6-24/h5-12,17,22,28,34-35H,1,15-16,18-20,44-45H2,2-4H3,(H2,46,50)(H,48,51)(H,49,52)
• InChIKey: JLTFHQJBWGUTPD-UHFFFAOYSA-N
• XLogP: 3.63
• TPSA: 284.59 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 16
• Rotatable Bonds: 19
• Heavy Atoms: 59
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	844.35
LogP ≤ 5	3.63
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	16

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [1-[2-[(2-aminoacetyl)amino]-3-methylbut-3-enoyl]oxy-3-[4-[2-amino-6-[[2-(4-chlorophenyl)-1,3-oxazol-4-yl]methylsulfanyl]-3,5-dicyano-4-pyridinyl]phenoxy]propan-2-yl] 2-[(2-aminoacetyl)amino]-3-methylbutanoate?

The IUPAC name of [1-[2-[(2-aminoacetyl)amino]-3-methylbut-3-enoyl]oxy-3-[4-[2-amino-6-[[2-(4-chlorophenyl)-1,3-oxazol-4-yl]methylsulfanyl]-3,5-dicyano-4-pyridinyl]phenoxy]propan-2-yl] 2-[(2-aminoacetyl)amino]-3-methylbutanoate (CID 91143222) is [1-[2-[(2-aminoacetyl)amino]-3-methylbut-3-enoyl]oxy-3-[4-[2-amino-6-[[2-(4-chlorophenyl)-1,3-oxazol-4-yl]methylsulfanyl]-3,5-dicyano-4-pyridinyl]phenoxy]propan-2-yl] 2-[(2-aminoacetyl)amino]-3-methylbutanoate.

What is the SMILES notation for [1-[2-[(2-aminoacetyl)amino]-3-methylbut-3-enoyl]oxy-3-[4-[2-amino-6-[[2-(4-chlorophenyl)-1,3-oxazol-4-yl]methylsulfanyl]-3,5-dicyano-4-pyridinyl]phenoxy]propan-2-yl] 2-[(2-aminoacetyl)amino]-3-methylbutanoate?

The canonical SMILES for [1-[2-[(2-aminoacetyl)amino]-3-methylbut-3-enoyl]oxy-3-[4-[2-amino-6-[[2-(4-chlorophenyl)-1,3-oxazol-4-yl]methylsulfanyl]-3,5-dicyano-4-pyridinyl]phenoxy]propan-2-yl] 2-[(2-aminoacetyl)amino]-3-methylbutanoate is C=C(C)C(NC(=O)CN)C(=O)OCC(COc1ccc(-c2c(C#N)c(N)nc(SCc3coc(-c4ccc(Cl)cc4)n3)c2C#N)cc1)OC(=O)C(NC(=O)CN)C(C)C.

What is the InChIKey of [1-[2-[(2-aminoacetyl)amino]-3-methylbut-3-enoyl]oxy-3-[4-[2-amino-6-[[2-(4-chlorophenyl)-1,3-oxazol-4-yl]methylsulfanyl]-3,5-dicyano-4-pyridinyl]phenoxy]propan-2-yl] 2-[(2-aminoacetyl)amino]-3-methylbutanoate?

The InChIKey is JLTFHQJBWGUTPD-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H42ClN9O8S/c1-21(2)34(48-31(51)15-44)39(53)57-19-28(58-40(54)35(22(3)4)49-32(52)16-45)18-55-27-11-7-23(8-12-27)33-29(13-42)36(46)50-38(30(33)14-43)59-20-26-17-56-37(47-26)24-5-9-25(41)10-6-24/h5-12,17,22,28,34-35H,1,15-16,18-20,44-45H2,2-4H3,(H2,46,50)(H,48,51)(H,49,52).

What are the key properties of [1-[2-[(2-aminoacetyl)amino]-3-methylbut-3-enoyl]oxy-3-[4-[2-amino-6-[[2-(4-chlorophenyl)-1,3-oxazol-4-yl]methylsulfanyl]-3,5-dicyano-4-pyridinyl]phenoxy]propan-2-yl] 2-[(2-aminoacetyl)amino]-3-methylbutanoate?

[1-[2-[(2-aminoacetyl)amino]-3-methylbut-3-enoyl]oxy-3-[4-[2-amino-6-[[2-(4-chlorophenyl)-1,3-oxazol-4-yl]methylsulfanyl]-3,5-dicyano-4-pyridinyl]phenoxy]propan-2-yl] 2-[(2-aminoacetyl)amino]-3-methylbutanoate has a molecular weight of 844.35 g/mol, XLogP of 3.63, 19 rotatable bonds, 5 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for [1-[2-[(2-aminoacetyl)amino]-3-methylbut-3-enoyl]oxy-3-[4-[2-amino-6-[[2-(4-chlorophenyl)-1,3-oxazol-4-yl]methylsulfanyl]-3,5-dicyano-4-pyridinyl]phenoxy]propan-2-yl] 2-[(2-aminoacetyl)amino]-3-methylbutanoate is sourced from PubChem (CID 91143222), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).