[(2S)-1-[4-[2-amino-6-[[2-(4-chlorophenyl)-1,3-oxazol-4-yl]methylsulfanyl]-5-cyano-3-isocyano-4-pyridinyl]phenoxy]-3-[3-[[(2S)-2-amino-4-methylpentanoyl]amino]propanoyloxy]propan-2-yl] (6S)-6-amino-8-methyl-5-oxononanoate

C45H53ClN8O8S — CID 58528306

About [(2S)-1-[4-[2-amino-6-[[2-(4-chlorophenyl)-1,3-oxazol-4-yl]methylsulfanyl]-5-cyano-3-isocyano-4-pyridinyl]phenoxy]-3-[3-[[(2S)-2-amino-4-methylpentanoyl]amino]propanoyloxy]propan-2-yl] (6S)-6-amino-8-methyl-5-oxononanoate

[(2S)-1-[4-[2-amino-6-[[2-(4-chlorophenyl)-1,3-oxazol-4-yl]methylsulfanyl]-5-cyano-3-isocyano-4-pyridinyl]phenoxy]-3-[3-[[(2S)-2-amino-4-methylpentanoyl]amino]propanoyloxy]propan-2-yl] (6S)-6-amino-8-methyl-5-oxononanoate (PubChem CID 58528306) has the molecular formula C45H53ClN8O8S and a molecular weight of 901.49 g/mol. Its IUPAC name is [(2S)-1-[4-[2-amino-6-[[2-(4-chlorophenyl)-1,3-oxazol-4-yl]methylsulfanyl]-5-cyano-3-isocyano-4-pyridinyl]phenoxy]-3-[3-[[(2S)-2-amino-4-methylpentanoyl]amino]propanoyloxy]propan-2-yl] (6S)-6-amino-8-methyl-5-oxononanoate.

Molecular Properties

• Compound Name: [(2S)-1-[4-[2-amino-6-[[2-(4-chlorophenyl)-1,3-oxazol-4-yl]methylsulfanyl]-5-cyano-3-isocyano-4-pyridinyl]phenoxy]-3-[3-[[(2S)-2-amino-4-methylpentanoyl]amino]propanoyloxy]propan-2-yl] (6S)-6-amino-8-methyl-5-oxononanoate
• PubChem CID: 58528306
• Molecular Formula: C45H53ClN8O8S
• Molecular Weight: 901.49 g/mol
• Exact Mass: 900.34
• IUPAC Name: [(2S)-1-[4-[2-amino-6-[[2-(4-chlorophenyl)-1,3-oxazol-4-yl]methylsulfanyl]-5-cyano-3-isocyano-4-pyridinyl]phenoxy]-3-[3-[[(2S)-2-amino-4-methylpentanoyl]amino]propanoyloxy]propan-2-yl] (6S)-6-amino-8-methyl-5-oxononanoate
• SMILES: [C-]#[N+]c1c(N)nc(SCc2coc(-c3ccc(Cl)cc3)n2)c(C#N)c1-c1ccc(OC[C@@H](COC(=O)CCNC(=O)[C@@H](N)CC(C)C)OC(=O)CCCC(=O)[C@@H](N)CC(C)C)cc1
• InChI: InChI=1S/C45H53ClN8O8S/c1-26(2)19-35(48)37(55)7-6-8-39(57)62-33(24-60-38(56)17-18-52-43(58)36(49)20-27(3)4)23-59-32-15-11-28(12-16-32)40-34(21-47)45(54-42(50)41(40)51-5)63-25-31-22-61-44(53-31)29-9-13-30(46)14-10-29/h9-16,22,26-27,33,35-36H,6-8,17-20,23-25,48-49H2,1-4H3,(H2,50,54)(H,52,58)/t33-,35-,36-/m0/s1
• InChIKey: DCGPHIURBXQOKO-QBDOPFNQSA-N
• XLogP: 7.18
• TPSA: 253.13 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 15
• Rotatable Bonds: 24
• Heavy Atoms: 63
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	901.49
LogP ≤ 5	7.18
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	15

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [(2S)-1-[4-[2-amino-6-[[2-(4-chlorophenyl)-1,3-oxazol-4-yl]methylsulfanyl]-5-cyano-3-isocyano-4-pyridinyl]phenoxy]-3-[3-[[(2S)-2-amino-4-methylpentanoyl]amino]propanoyloxy]propan-2-yl] (6S)-6-amino-8-methyl-5-oxononanoate?

The IUPAC name of [(2S)-1-[4-[2-amino-6-[[2-(4-chlorophenyl)-1,3-oxazol-4-yl]methylsulfanyl]-5-cyano-3-isocyano-4-pyridinyl]phenoxy]-3-[3-[[(2S)-2-amino-4-methylpentanoyl]amino]propanoyloxy]propan-2-yl] (6S)-6-amino-8-methyl-5-oxononanoate (CID 58528306) is [(2S)-1-[4-[2-amino-6-[[2-(4-chlorophenyl)-1,3-oxazol-4-yl]methylsulfanyl]-5-cyano-3-isocyano-4-pyridinyl]phenoxy]-3-[3-[[(2S)-2-amino-4-methylpentanoyl]amino]propanoyloxy]propan-2-yl] (6S)-6-amino-8-methyl-5-oxononanoate.

What is the SMILES notation for [(2S)-1-[4-[2-amino-6-[[2-(4-chlorophenyl)-1,3-oxazol-4-yl]methylsulfanyl]-5-cyano-3-isocyano-4-pyridinyl]phenoxy]-3-[3-[[(2S)-2-amino-4-methylpentanoyl]amino]propanoyloxy]propan-2-yl] (6S)-6-amino-8-methyl-5-oxononanoate?

The canonical SMILES for [(2S)-1-[4-[2-amino-6-[[2-(4-chlorophenyl)-1,3-oxazol-4-yl]methylsulfanyl]-5-cyano-3-isocyano-4-pyridinyl]phenoxy]-3-[3-[[(2S)-2-amino-4-methylpentanoyl]amino]propanoyloxy]propan-2-yl] (6S)-6-amino-8-methyl-5-oxononanoate is [C-]#[N+]c1c(N)nc(SCc2coc(-c3ccc(Cl)cc3)n2)c(C#N)c1-c1ccc(OC[C@@H](COC(=O)CCNC(=O)[C@@H](N)CC(C)C)OC(=O)CCCC(=O)[C@@H](N)CC(C)C)cc1.

What is the InChIKey of [(2S)-1-[4-[2-amino-6-[[2-(4-chlorophenyl)-1,3-oxazol-4-yl]methylsulfanyl]-5-cyano-3-isocyano-4-pyridinyl]phenoxy]-3-[3-[[(2S)-2-amino-4-methylpentanoyl]amino]propanoyloxy]propan-2-yl] (6S)-6-amino-8-methyl-5-oxononanoate?

The InChIKey is DCGPHIURBXQOKO-QBDOPFNQSA-N. The full InChI is InChI=1S/C45H53ClN8O8S/c1-26(2)19-35(48)37(55)7-6-8-39(57)62-33(24-60-38(56)17-18-52-43(58)36(49)20-27(3)4)23-59-32-15-11-28(12-16-32)40-34(21-47)45(54-42(50)41(40)51-5)63-25-31-22-61-44(53-31)29-9-13-30(46)14-10-29/h9-16,22,26-27,33,35-36H,6-8,17-20,23-25,48-49H2,1-4H3,(H2,50,54)(H,52,58)/t33-,35-,36-/m0/s1.

What are the key properties of [(2S)-1-[4-[2-amino-6-[[2-(4-chlorophenyl)-1,3-oxazol-4-yl]methylsulfanyl]-5-cyano-3-isocyano-4-pyridinyl]phenoxy]-3-[3-[[(2S)-2-amino-4-methylpentanoyl]amino]propanoyloxy]propan-2-yl] (6S)-6-amino-8-methyl-5-oxononanoate?

[(2S)-1-[4-[2-amino-6-[[2-(4-chlorophenyl)-1,3-oxazol-4-yl]methylsulfanyl]-5-cyano-3-isocyano-4-pyridinyl]phenoxy]-3-[3-[[(2S)-2-amino-4-methylpentanoyl]amino]propanoyloxy]propan-2-yl] (6S)-6-amino-8-methyl-5-oxononanoate has a molecular weight of 901.49 g/mol, XLogP of 7.18, 24 rotatable bonds, 4 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for [(2S)-1-[4-[2-amino-6-[[2-(4-chlorophenyl)-1,3-oxazol-4-yl]methylsulfanyl]-5-cyano-3-isocyano-4-pyridinyl]phenoxy]-3-[3-[[(2S)-2-amino-4-methylpentanoyl]amino]propanoyloxy]propan-2-yl] (6S)-6-amino-8-methyl-5-oxononanoate is sourced from PubChem (CID 58528306), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).