[(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-[[(2S)-6-[(2-methylpropan-2-yl)oxy]-2-[(2-methylpropan-2-yl)oxycarbonylamino]-6-oxohexanoyl]amino]propanoyl]oxypropyl] (2R,5S)-2-methyl-5,7-bis[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxoheptanoate

C62H80ClN9O16S — CID 58528283

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-[[(2S)-6-[(2-methylpropan-2-yl)oxy]-2-[(2-methylpropan-2-yl)oxycarbonylamino]-6-oxohexanoyl]amino]propanoyl]oxypropyl] (2R,5S)-2-methyl-5,7-bis[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxoheptanoate

[(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-[[(2S)-6-[(2-methylpropan-2-yl)oxy]-2-[(2-methylpropan-2-yl)oxycarbonylamino]-6-oxohexanoyl]amino]propanoyl]oxypropyl] (2R,5S)-2-methyl-5,7-bis[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxoheptanoate (PubChem CID 58528283) has the molecular formula C62H80ClN9O16S and a molecular weight of 1274.89 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-[[(2S)-6-[(2-methylpropan-2-yl)oxy]-2-[(2-methylpropan-2-yl)oxycarbonylamino]-6-oxohexanoyl]amino]propanoyl]oxypropyl] (2R,5S)-2-methyl-5,7-bis[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxoheptanoate.

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-[[(2S)-6-[(2-methylpropan-2-yl)oxy]-2-[(2-methylpropan-2-yl)oxycarbonylamino]-6-oxohexanoyl]amino]propanoyl]oxypropyl] (2R,5S)-2-methyl-5,7-bis[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxoheptanoate
• PubChem CID: 58528283
• Molecular Formula: C62H80ClN9O16S
• Molecular Weight: 1274.89 g/mol
• Exact Mass: 1273.51
• 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-[[(2S)-6-[(2-methylpropan-2-yl)oxy]-2-[(2-methylpropan-2-yl)oxycarbonylamino]-6-oxohexanoyl]amino]propanoyl]oxypropyl] (2R,5S)-2-methyl-5,7-bis[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxoheptanoate
• 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](CCNC(=O)OC(C)(C)C)NC(=O)OC(C)(C)C)OC(=O)[C@H](C)NC(=O)[C@H](CCCC(=O)OC(C)(C)C)NC(=O)OC(C)(C)C)cc1
• InChI: InChI=1S/C62H80ClN9O16S/c1-35(29-46(73)44(70-57(79)87-61(9,10)11)27-28-67-56(78)86-60(6,7)8)54(76)83-33-42(84-55(77)36(2)68-51(75)45(71-58(80)88-62(12,13)14)17-16-18-47(74)85-59(3,4)5)32-81-41-25-21-37(22-26-41)48-43(30-64)53(72-50(65)49(48)66-15)89-34-40-31-82-52(69-40)38-19-23-39(63)24-20-38/h19-26,31,35-36,42,44-45H,16-18,27-29,32-34H2,1-14H3,(H2,65,72)(H,67,78)(H,68,75)(H,70,79)(H,71,80)/t35-,36+,42+,44+,45+/m1/s1
• InChIKey: LVXOCZDSHFAIBH-TUHYTTCVSA-N
• XLogP: 10.50
• TPSA: 342.38 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 21
• Rotatable Bonds: 27
• Heavy Atoms: 89
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1274.89
LogP ≤ 5	10.50
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	21

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)-2-[[(2S)-6-[(2-methylpropan-2-yl)oxy]-2-[(2-methylpropan-2-yl)oxycarbonylamino]-6-oxohexanoyl]amino]propanoyl]oxypropyl] (2R,5S)-2-methyl-5,7-bis[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxoheptanoate?

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-[[(2S)-6-[(2-methylpropan-2-yl)oxy]-2-[(2-methylpropan-2-yl)oxycarbonylamino]-6-oxohexanoyl]amino]propanoyl]oxypropyl] (2R,5S)-2-methyl-5,7-bis[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxoheptanoate (CID 58528283) 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-[[(2S)-6-[(2-methylpropan-2-yl)oxy]-2-[(2-methylpropan-2-yl)oxycarbonylamino]-6-oxohexanoyl]amino]propanoyl]oxypropyl] (2R,5S)-2-methyl-5,7-bis[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxoheptanoate.

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-[[(2S)-6-[(2-methylpropan-2-yl)oxy]-2-[(2-methylpropan-2-yl)oxycarbonylamino]-6-oxohexanoyl]amino]propanoyl]oxypropyl] (2R,5S)-2-methyl-5,7-bis[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxoheptanoate?

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-[[(2S)-6-[(2-methylpropan-2-yl)oxy]-2-[(2-methylpropan-2-yl)oxycarbonylamino]-6-oxohexanoyl]amino]propanoyl]oxypropyl] (2R,5S)-2-methyl-5,7-bis[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxoheptanoate 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](CCNC(=O)OC(C)(C)C)NC(=O)OC(C)(C)C)OC(=O)[C@H](C)NC(=O)[C@H](CCCC(=O)OC(C)(C)C)NC(=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-[(2S)-2-[[(2S)-6-[(2-methylpropan-2-yl)oxy]-2-[(2-methylpropan-2-yl)oxycarbonylamino]-6-oxohexanoyl]amino]propanoyl]oxypropyl] (2R,5S)-2-methyl-5,7-bis[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxoheptanoate?

The InChIKey is LVXOCZDSHFAIBH-TUHYTTCVSA-N. The full InChI is InChI=1S/C62H80ClN9O16S/c1-35(29-46(73)44(70-57(79)87-61(9,10)11)27-28-67-56(78)86-60(6,7)8)54(76)83-33-42(84-55(77)36(2)68-51(75)45(71-58(80)88-62(12,13)14)17-16-18-47(74)85-59(3,4)5)32-81-41-25-21-37(22-26-41)48-43(30-64)53(72-50(65)49(48)66-15)89-34-40-31-82-52(69-40)38-19-23-39(63)24-20-38/h19-26,31,35-36,42,44-45H,16-18,27-29,32-34H2,1-14H3,(H2,65,72)(H,67,78)(H,68,75)(H,70,79)(H,71,80)/t35-,36+,42+,44+,45+/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-[[(2S)-6-[(2-methylpropan-2-yl)oxy]-2-[(2-methylpropan-2-yl)oxycarbonylamino]-6-oxohexanoyl]amino]propanoyl]oxypropyl] (2R,5S)-2-methyl-5,7-bis[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxoheptanoate?

[(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-[[(2S)-6-[(2-methylpropan-2-yl)oxy]-2-[(2-methylpropan-2-yl)oxycarbonylamino]-6-oxohexanoyl]amino]propanoyl]oxypropyl] (2R,5S)-2-methyl-5,7-bis[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxoheptanoate has a molecular weight of 1274.89 g/mol, XLogP of 10.50, 27 rotatable bonds, 5 hydrogen bond donors, and 21 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-[[(2S)-6-[(2-methylpropan-2-yl)oxy]-2-[(2-methylpropan-2-yl)oxycarbonylamino]-6-oxohexanoyl]amino]propanoyl]oxypropyl] (2R,5S)-2-methyl-5,7-bis[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxoheptanoate is sourced from PubChem (CID 58528283), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).