[(2S)-3-[4-[2-amino-6-[[2-(4-chlorophenyl)-1,3-oxazol-4-yl]methylsulfanyl]-5-cyano-3-isocyano-4-pyridinyl]phenoxy]-2-[(2R)-2-[[(2S)-2-methyl-4-[(2-methylpropan-2-yl)oxy]-4-oxobutanoyl]amino]propanoyl]oxypropyl] (2S,5R)-2-methyl-5-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxohexanoate

C50H58ClN7O12S — CID 58528264

About [(2S)-3-[4-[2-amino-6-[[2-(4-chlorophenyl)-1,3-oxazol-4-yl]methylsulfanyl]-5-cyano-3-isocyano-4-pyridinyl]phenoxy]-2-[(2R)-2-[[(2S)-2-methyl-4-[(2-methylpropan-2-yl)oxy]-4-oxobutanoyl]amino]propanoyl]oxypropyl] (2S,5R)-2-methyl-5-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxohexanoate

[(2S)-3-[4-[2-amino-6-[[2-(4-chlorophenyl)-1,3-oxazol-4-yl]methylsulfanyl]-5-cyano-3-isocyano-4-pyridinyl]phenoxy]-2-[(2R)-2-[[(2S)-2-methyl-4-[(2-methylpropan-2-yl)oxy]-4-oxobutanoyl]amino]propanoyl]oxypropyl] (2S,5R)-2-methyl-5-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxohexanoate (PubChem CID 58528264) has the molecular formula C50H58ClN7O12S and a molecular weight of 1016.57 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-[(2R)-2-[[(2S)-2-methyl-4-[(2-methylpropan-2-yl)oxy]-4-oxobutanoyl]amino]propanoyl]oxypropyl] (2S,5R)-2-methyl-5-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxohexanoate.

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-[(2R)-2-[[(2S)-2-methyl-4-[(2-methylpropan-2-yl)oxy]-4-oxobutanoyl]amino]propanoyl]oxypropyl] (2S,5R)-2-methyl-5-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxohexanoate
• PubChem CID: 58528264
• Molecular Formula: C50H58ClN7O12S
• Molecular Weight: 1016.57 g/mol
• Exact Mass: 1015.36
• 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-[(2R)-2-[[(2S)-2-methyl-4-[(2-methylpropan-2-yl)oxy]-4-oxobutanoyl]amino]propanoyl]oxypropyl] (2S,5R)-2-methyl-5-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxohexanoate
• 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)[C@@H](C)NC(=O)OC(C)(C)C)OC(=O)[C@@H](C)NC(=O)[C@@H](C)CC(=O)OC(C)(C)C)cc1
• InChI: InChI=1S/C50H58ClN7O12S/c1-27(21-39(60)69-49(5,6)7)43(61)55-30(4)47(63)68-36(25-67-46(62)28(2)20-38(59)29(3)56-48(64)70-50(8,9)10)24-65-35-18-14-31(15-19-35)40-37(22-52)45(58-42(53)41(40)54-11)71-26-34-23-66-44(57-34)32-12-16-33(51)17-13-32/h12-19,23,27-30,36H,20-21,24-26H2,1-10H3,(H2,53,58)(H,55,61)(H,56,64)/t27-,28-,29+,30+,36-/m0/s1
• InChIKey: IYGXXNRQAUGMOV-JZBKAJTDSA-N
• XLogP: 8.57
• TPSA: 265.72 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 17
• Rotatable Bonds: 21
• Heavy Atoms: 71
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1016.57
LogP ≤ 5	8.57
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	17

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'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-[(2R)-2-[[(2S)-2-methyl-4-[(2-methylpropan-2-yl)oxy]-4-oxobutanoyl]amino]propanoyl]oxypropyl] (2S,5R)-2-methyl-5-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxohexanoate?

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-[(2R)-2-[[(2S)-2-methyl-4-[(2-methylpropan-2-yl)oxy]-4-oxobutanoyl]amino]propanoyl]oxypropyl] (2S,5R)-2-methyl-5-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxohexanoate (CID 58528264) is [(2S)-3-[4-[2-amino-6-[[2-(4-chlorophenyl)-1,3-oxazol-4-yl]methylsulfanyl]-5-cyano-3-isocyano-4-pyridinyl]phenoxy]-2-[(2R)-2-[[(2S)-2-methyl-4-[(2-methylpropan-2-yl)oxy]-4-oxobutanoyl]amino]propanoyl]oxypropyl] (2S,5R)-2-methyl-5-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxohexanoate.

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-[(2R)-2-[[(2S)-2-methyl-4-[(2-methylpropan-2-yl)oxy]-4-oxobutanoyl]amino]propanoyl]oxypropyl] (2S,5R)-2-methyl-5-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxohexanoate?

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-[(2R)-2-[[(2S)-2-methyl-4-[(2-methylpropan-2-yl)oxy]-4-oxobutanoyl]amino]propanoyl]oxypropyl] (2S,5R)-2-methyl-5-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxohexanoate 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)[C@@H](C)NC(=O)OC(C)(C)C)OC(=O)[C@@H](C)NC(=O)[C@@H](C)CC(=O)OC(C)(C)C)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-[(2R)-2-[[(2S)-2-methyl-4-[(2-methylpropan-2-yl)oxy]-4-oxobutanoyl]amino]propanoyl]oxypropyl] (2S,5R)-2-methyl-5-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxohexanoate?

The InChIKey is IYGXXNRQAUGMOV-JZBKAJTDSA-N. The full InChI is InChI=1S/C50H58ClN7O12S/c1-27(21-39(60)69-49(5,6)7)43(61)55-30(4)47(63)68-36(25-67-46(62)28(2)20-38(59)29(3)56-48(64)70-50(8,9)10)24-65-35-18-14-31(15-19-35)40-37(22-52)45(58-42(53)41(40)54-11)71-26-34-23-66-44(57-34)32-12-16-33(51)17-13-32/h12-19,23,27-30,36H,20-21,24-26H2,1-10H3,(H2,53,58)(H,55,61)(H,56,64)/t27-,28-,29+,30+,36-/m0/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-[(2R)-2-[[(2S)-2-methyl-4-[(2-methylpropan-2-yl)oxy]-4-oxobutanoyl]amino]propanoyl]oxypropyl] (2S,5R)-2-methyl-5-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxohexanoate?

[(2S)-3-[4-[2-amino-6-[[2-(4-chlorophenyl)-1,3-oxazol-4-yl]methylsulfanyl]-5-cyano-3-isocyano-4-pyridinyl]phenoxy]-2-[(2R)-2-[[(2S)-2-methyl-4-[(2-methylpropan-2-yl)oxy]-4-oxobutanoyl]amino]propanoyl]oxypropyl] (2S,5R)-2-methyl-5-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxohexanoate has a molecular weight of 1016.57 g/mol, XLogP of 8.57, 21 rotatable bonds, 3 hydrogen bond donors, and 17 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-[(2R)-2-[[(2S)-2-methyl-4-[(2-methylpropan-2-yl)oxy]-4-oxobutanoyl]amino]propanoyl]oxypropyl] (2S,5R)-2-methyl-5-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxohexanoate is sourced from PubChem (CID 58528264), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).