[(2S)-3-[4-[2-amino-6-[[2-(4-chlorophenyl)-1,3-oxazol-4-yl]methylsulfanyl]-5-cyano-3-isocyano-4-pyridinyl]phenoxy]-2-[(2S)-2-(butanoylamino)propanoyl]oxypropyl] (2R)-2-methyl-5-(methylamino)-4-oxopentanoate

C40H42ClN7O8S — CID 58528277

About [(2S)-3-[4-[2-amino-6-[[2-(4-chlorophenyl)-1,3-oxazol-4-yl]methylsulfanyl]-5-cyano-3-isocyano-4-pyridinyl]phenoxy]-2-[(2S)-2-(butanoylamino)propanoyl]oxypropyl] (2R)-2-methyl-5-(methylamino)-4-oxopentanoate

[(2S)-3-[4-[2-amino-6-[[2-(4-chlorophenyl)-1,3-oxazol-4-yl]methylsulfanyl]-5-cyano-3-isocyano-4-pyridinyl]phenoxy]-2-[(2S)-2-(butanoylamino)propanoyl]oxypropyl] (2R)-2-methyl-5-(methylamino)-4-oxopentanoate (PubChem CID 58528277) has the molecular formula C40H42ClN7O8S and a molecular weight of 816.34 g/mol. Its IUPAC name is [(2S)-3-[4-[2-amino-6-[[2-(4-chlorophenyl)-1,3-oxazol-4-yl]methylsulfanyl]-5-cyano-3-isocyano-4-pyridinyl]phenoxy]-2-[(2S)-2-(butanoylamino)propanoyl]oxypropyl] (2R)-2-methyl-5-(methylamino)-4-oxopentanoate.

Molecular Properties

• Compound Name: [(2S)-3-[4-[2-amino-6-[[2-(4-chlorophenyl)-1,3-oxazol-4-yl]methylsulfanyl]-5-cyano-3-isocyano-4-pyridinyl]phenoxy]-2-[(2S)-2-(butanoylamino)propanoyl]oxypropyl] (2R)-2-methyl-5-(methylamino)-4-oxopentanoate
• PubChem CID: 58528277
• Molecular Formula: C40H42ClN7O8S
• Molecular Weight: 816.34 g/mol
• Exact Mass: 815.25
• IUPAC Name: [(2S)-3-[4-[2-amino-6-[[2-(4-chlorophenyl)-1,3-oxazol-4-yl]methylsulfanyl]-5-cyano-3-isocyano-4-pyridinyl]phenoxy]-2-[(2S)-2-(butanoylamino)propanoyl]oxypropyl] (2R)-2-methyl-5-(methylamino)-4-oxopentanoate
• SMILES: [C-]#[N+]c1c(N)nc(SCc2coc(-c3ccc(Cl)cc3)n2)c(C#N)c1-c1ccc(OC[C@@H](COC(=O)[C@H](C)CC(=O)CNC)OC(=O)[C@H](C)NC(=O)CCC)cc1
• InChI: InChI=1S/C40H42ClN7O8S/c1-6-7-33(50)46-24(3)40(52)56-31(21-55-39(51)23(2)16-29(49)18-44-4)20-53-30-14-10-25(11-15-30)34-32(17-42)38(48-36(43)35(34)45-5)57-22-28-19-54-37(47-28)26-8-12-27(41)13-9-26/h8-15,19,23-24,31,44H,6-7,16,18,20-22H2,1-4H3,(H2,43,48)(H,46,50)/t23-,24+,31+/m1/s1
• InChIKey: UBRDXYHHFZMEMF-OXYPMYLPSA-N
• XLogP: 6.31
• TPSA: 213.12 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 14
• Rotatable Bonds: 20
• Heavy Atoms: 57
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	816.34
LogP ≤ 5	6.31
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	14

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [(2S)-3-[4-[2-amino-6-[[2-(4-chlorophenyl)-1,3-oxazol-4-yl]methylsulfanyl]-5-cyano-3-isocyano-4-pyridinyl]phenoxy]-2-[(2S)-2-(butanoylamino)propanoyl]oxypropyl] (2R)-2-methyl-5-(methylamino)-4-oxopentanoate?

The IUPAC name of [(2S)-3-[4-[2-amino-6-[[2-(4-chlorophenyl)-1,3-oxazol-4-yl]methylsulfanyl]-5-cyano-3-isocyano-4-pyridinyl]phenoxy]-2-[(2S)-2-(butanoylamino)propanoyl]oxypropyl] (2R)-2-methyl-5-(methylamino)-4-oxopentanoate (CID 58528277) is [(2S)-3-[4-[2-amino-6-[[2-(4-chlorophenyl)-1,3-oxazol-4-yl]methylsulfanyl]-5-cyano-3-isocyano-4-pyridinyl]phenoxy]-2-[(2S)-2-(butanoylamino)propanoyl]oxypropyl] (2R)-2-methyl-5-(methylamino)-4-oxopentanoate.

What is the SMILES notation for [(2S)-3-[4-[2-amino-6-[[2-(4-chlorophenyl)-1,3-oxazol-4-yl]methylsulfanyl]-5-cyano-3-isocyano-4-pyridinyl]phenoxy]-2-[(2S)-2-(butanoylamino)propanoyl]oxypropyl] (2R)-2-methyl-5-(methylamino)-4-oxopentanoate?

The canonical SMILES for [(2S)-3-[4-[2-amino-6-[[2-(4-chlorophenyl)-1,3-oxazol-4-yl]methylsulfanyl]-5-cyano-3-isocyano-4-pyridinyl]phenoxy]-2-[(2S)-2-(butanoylamino)propanoyl]oxypropyl] (2R)-2-methyl-5-(methylamino)-4-oxopentanoate is [C-]#[N+]c1c(N)nc(SCc2coc(-c3ccc(Cl)cc3)n2)c(C#N)c1-c1ccc(OC[C@@H](COC(=O)[C@H](C)CC(=O)CNC)OC(=O)[C@H](C)NC(=O)CCC)cc1.

What is the InChIKey of [(2S)-3-[4-[2-amino-6-[[2-(4-chlorophenyl)-1,3-oxazol-4-yl]methylsulfanyl]-5-cyano-3-isocyano-4-pyridinyl]phenoxy]-2-[(2S)-2-(butanoylamino)propanoyl]oxypropyl] (2R)-2-methyl-5-(methylamino)-4-oxopentanoate?

The InChIKey is UBRDXYHHFZMEMF-OXYPMYLPSA-N. The full InChI is InChI=1S/C40H42ClN7O8S/c1-6-7-33(50)46-24(3)40(52)56-31(21-55-39(51)23(2)16-29(49)18-44-4)20-53-30-14-10-25(11-15-30)34-32(17-42)38(48-36(43)35(34)45-5)57-22-28-19-54-37(47-28)26-8-12-27(41)13-9-26/h8-15,19,23-24,31,44H,6-7,16,18,20-22H2,1-4H3,(H2,43,48)(H,46,50)/t23-,24+,31+/m1/s1.

What are the key properties of [(2S)-3-[4-[2-amino-6-[[2-(4-chlorophenyl)-1,3-oxazol-4-yl]methylsulfanyl]-5-cyano-3-isocyano-4-pyridinyl]phenoxy]-2-[(2S)-2-(butanoylamino)propanoyl]oxypropyl] (2R)-2-methyl-5-(methylamino)-4-oxopentanoate?

[(2S)-3-[4-[2-amino-6-[[2-(4-chlorophenyl)-1,3-oxazol-4-yl]methylsulfanyl]-5-cyano-3-isocyano-4-pyridinyl]phenoxy]-2-[(2S)-2-(butanoylamino)propanoyl]oxypropyl] (2R)-2-methyl-5-(methylamino)-4-oxopentanoate has a molecular weight of 816.34 g/mol, XLogP of 6.31, 20 rotatable bonds, 3 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for [(2S)-3-[4-[2-amino-6-[[2-(4-chlorophenyl)-1,3-oxazol-4-yl]methylsulfanyl]-5-cyano-3-isocyano-4-pyridinyl]phenoxy]-2-[(2S)-2-(butanoylamino)propanoyl]oxypropyl] (2R)-2-methyl-5-(methylamino)-4-oxopentanoate is sourced from PubChem (CID 58528277), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).