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

C52H62ClN7O14S — CID 58528319

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,3R)-3-hydroxy-2-[[(2R)-2-methyl-4-[(2-methylpropan-2-yl)oxy]-4-oxobutanoyl]amino]butanoyl]oxypropyl] (2S,5S)-2-[(1R)-1-hydroxyethyl]-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-[(2S,3R)-3-hydroxy-2-[[(2R)-2-methyl-4-[(2-methylpropan-2-yl)oxy]-4-oxobutanoyl]amino]butanoyl]oxypropyl] (2S,5S)-2-[(1R)-1-hydroxyethyl]-5-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxohexanoate (PubChem CID 58528319) has the molecular formula C52H62ClN7O14S and a molecular weight of 1076.62 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,3R)-3-hydroxy-2-[[(2R)-2-methyl-4-[(2-methylpropan-2-yl)oxy]-4-oxobutanoyl]amino]butanoyl]oxypropyl] (2S,5S)-2-[(1R)-1-hydroxyethyl]-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-[(2S,3R)-3-hydroxy-2-[[(2R)-2-methyl-4-[(2-methylpropan-2-yl)oxy]-4-oxobutanoyl]amino]butanoyl]oxypropyl] (2S,5S)-2-[(1R)-1-hydroxyethyl]-5-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxohexanoate
• PubChem CID: 58528319
• Molecular Formula: C52H62ClN7O14S
• Molecular Weight: 1076.62 g/mol
• Exact Mass: 1075.38
• 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,3R)-3-hydroxy-2-[[(2R)-2-methyl-4-[(2-methylpropan-2-yl)oxy]-4-oxobutanoyl]amino]butanoyl]oxypropyl] (2S,5S)-2-[(1R)-1-hydroxyethyl]-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](CC(=O)[C@H](C)NC(=O)OC(C)(C)C)[C@@H](C)O)OC(=O)[C@@H](NC(=O)[C@H](C)CC(=O)OC(C)(C)C)[C@@H](C)O)cc1
• InChI: InChI=1S/C52H62ClN7O14S/c1-27(20-40(64)73-51(5,6)7)45(65)59-42(30(4)62)49(67)72-36(25-71-48(66)37(29(3)61)21-39(63)28(2)57-50(68)74-52(8,9)10)24-69-35-18-14-31(15-19-35)41-38(22-54)47(60-44(55)43(41)56-11)75-26-34-23-70-46(58-34)32-12-16-33(53)17-13-32/h12-19,23,27-30,36-37,42,61-62H,20-21,24-26H2,1-10H3,(H2,55,60)(H,57,68)(H,59,65)/t27-,28+,29-,30-,36+,37+,42+/m1/s1
• InChIKey: JYHYFIGSLLBFDM-YQGYZLIISA-N
• XLogP: 7.29
• TPSA: 306.18 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 19
• Rotatable Bonds: 23
• Heavy Atoms: 75
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1076.62
LogP ≤ 5	7.29
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	19

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-[(2S,3R)-3-hydroxy-2-[[(2R)-2-methyl-4-[(2-methylpropan-2-yl)oxy]-4-oxobutanoyl]amino]butanoyl]oxypropyl] (2S,5S)-2-[(1R)-1-hydroxyethyl]-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-[(2S,3R)-3-hydroxy-2-[[(2R)-2-methyl-4-[(2-methylpropan-2-yl)oxy]-4-oxobutanoyl]amino]butanoyl]oxypropyl] (2S,5S)-2-[(1R)-1-hydroxyethyl]-5-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxohexanoate (CID 58528319) 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,3R)-3-hydroxy-2-[[(2R)-2-methyl-4-[(2-methylpropan-2-yl)oxy]-4-oxobutanoyl]amino]butanoyl]oxypropyl] (2S,5S)-2-[(1R)-1-hydroxyethyl]-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-[(2S,3R)-3-hydroxy-2-[[(2R)-2-methyl-4-[(2-methylpropan-2-yl)oxy]-4-oxobutanoyl]amino]butanoyl]oxypropyl] (2S,5S)-2-[(1R)-1-hydroxyethyl]-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-[(2S,3R)-3-hydroxy-2-[[(2R)-2-methyl-4-[(2-methylpropan-2-yl)oxy]-4-oxobutanoyl]amino]butanoyl]oxypropyl] (2S,5S)-2-[(1R)-1-hydroxyethyl]-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](CC(=O)[C@H](C)NC(=O)OC(C)(C)C)[C@@H](C)O)OC(=O)[C@@H](NC(=O)[C@H](C)CC(=O)OC(C)(C)C)[C@@H](C)O)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,3R)-3-hydroxy-2-[[(2R)-2-methyl-4-[(2-methylpropan-2-yl)oxy]-4-oxobutanoyl]amino]butanoyl]oxypropyl] (2S,5S)-2-[(1R)-1-hydroxyethyl]-5-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxohexanoate?

The InChIKey is JYHYFIGSLLBFDM-YQGYZLIISA-N. The full InChI is InChI=1S/C52H62ClN7O14S/c1-27(20-40(64)73-51(5,6)7)45(65)59-42(30(4)62)49(67)72-36(25-71-48(66)37(29(3)61)21-39(63)28(2)57-50(68)74-52(8,9)10)24-69-35-18-14-31(15-19-35)41-38(22-54)47(60-44(55)43(41)56-11)75-26-34-23-70-46(58-34)32-12-16-33(53)17-13-32/h12-19,23,27-30,36-37,42,61-62H,20-21,24-26H2,1-10H3,(H2,55,60)(H,57,68)(H,59,65)/t27-,28+,29-,30-,36+,37+,42+/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,3R)-3-hydroxy-2-[[(2R)-2-methyl-4-[(2-methylpropan-2-yl)oxy]-4-oxobutanoyl]amino]butanoyl]oxypropyl] (2S,5S)-2-[(1R)-1-hydroxyethyl]-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-[(2S,3R)-3-hydroxy-2-[[(2R)-2-methyl-4-[(2-methylpropan-2-yl)oxy]-4-oxobutanoyl]amino]butanoyl]oxypropyl] (2S,5S)-2-[(1R)-1-hydroxyethyl]-5-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxohexanoate has a molecular weight of 1076.62 g/mol, XLogP of 7.29, 23 rotatable bonds, 5 hydrogen bond donors, and 19 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,3R)-3-hydroxy-2-[[(2R)-2-methyl-4-[(2-methylpropan-2-yl)oxy]-4-oxobutanoyl]amino]butanoyl]oxypropyl] (2S,5S)-2-[(1R)-1-hydroxyethyl]-5-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxohexanoate is sourced from PubChem (CID 58528319), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).