[(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)-2,6-diaminohexanoyl]amino]propanoyl]oxypropyl] (2R,5S)-5,9-diamino-2-methyl-4-oxononanoate

C45H55ClN10O8S — CID 58528294

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)-2,6-diaminohexanoyl]amino]propanoyl]oxypropyl] (2R,5S)-5,9-diamino-2-methyl-4-oxononanoate

[(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)-2,6-diaminohexanoyl]amino]propanoyl]oxypropyl] (2R,5S)-5,9-diamino-2-methyl-4-oxononanoate (PubChem CID 58528294) has the molecular formula C45H55ClN10O8S and a molecular weight of 931.52 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)-2,6-diaminohexanoyl]amino]propanoyl]oxypropyl] (2R,5S)-5,9-diamino-2-methyl-4-oxononanoate.

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)-2,6-diaminohexanoyl]amino]propanoyl]oxypropyl] (2R,5S)-5,9-diamino-2-methyl-4-oxononanoate
• PubChem CID: 58528294
• Molecular Formula: C45H55ClN10O8S
• Molecular Weight: 931.52 g/mol
• Exact Mass: 930.36
• 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-[(2S)-2-[[(2S)-2,6-diaminohexanoyl]amino]propanoyl]oxypropyl] (2R,5S)-5,9-diamino-2-methyl-4-oxononanoate
• 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](N)CCCCN)OC(=O)[C@H](C)NC(=O)[C@@H](N)CCCCN)cc1
• InChI: InChI=1S/C45H55ClN10O8S/c1-26(20-37(57)35(50)8-4-6-18-47)44(59)63-24-33(64-45(60)27(2)54-41(58)36(51)9-5-7-19-48)23-61-32-16-12-28(13-17-32)38-34(21-49)43(56-40(52)39(38)53-3)65-25-31-22-62-42(55-31)29-10-14-30(46)15-11-29/h10-17,22,26-27,33,35-36H,4-9,18-20,23-25,47-48,50-51H2,1-2H3,(H2,52,56)(H,54,58)/t26-,27+,33+,35+,36+/m1/s1
• InChIKey: QXPKYKXSZROKMO-OJNADOHMSA-N
• XLogP: 5.20
• TPSA: 305.17 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 17
• Rotatable Bonds: 26
• Heavy Atoms: 65
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	931.52
LogP ≤ 5	5.20
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	17

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', '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)-2,6-diaminohexanoyl]amino]propanoyl]oxypropyl] (2R,5S)-5,9-diamino-2-methyl-4-oxononanoate?

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)-2,6-diaminohexanoyl]amino]propanoyl]oxypropyl] (2R,5S)-5,9-diamino-2-methyl-4-oxononanoate (CID 58528294) 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)-2,6-diaminohexanoyl]amino]propanoyl]oxypropyl] (2R,5S)-5,9-diamino-2-methyl-4-oxononanoate.

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)-2,6-diaminohexanoyl]amino]propanoyl]oxypropyl] (2R,5S)-5,9-diamino-2-methyl-4-oxononanoate?

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)-2,6-diaminohexanoyl]amino]propanoyl]oxypropyl] (2R,5S)-5,9-diamino-2-methyl-4-oxononanoate 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](N)CCCCN)OC(=O)[C@H](C)NC(=O)[C@@H](N)CCCCN)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)-2,6-diaminohexanoyl]amino]propanoyl]oxypropyl] (2R,5S)-5,9-diamino-2-methyl-4-oxononanoate?

The InChIKey is QXPKYKXSZROKMO-OJNADOHMSA-N. The full InChI is InChI=1S/C45H55ClN10O8S/c1-26(20-37(57)35(50)8-4-6-18-47)44(59)63-24-33(64-45(60)27(2)54-41(58)36(51)9-5-7-19-48)23-61-32-16-12-28(13-17-32)38-34(21-49)43(56-40(52)39(38)53-3)65-25-31-22-62-42(55-31)29-10-14-30(46)15-11-29/h10-17,22,26-27,33,35-36H,4-9,18-20,23-25,47-48,50-51H2,1-2H3,(H2,52,56)(H,54,58)/t26-,27+,33+,35+,36+/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)-2,6-diaminohexanoyl]amino]propanoyl]oxypropyl] (2R,5S)-5,9-diamino-2-methyl-4-oxononanoate?

[(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)-2,6-diaminohexanoyl]amino]propanoyl]oxypropyl] (2R,5S)-5,9-diamino-2-methyl-4-oxononanoate has a molecular weight of 931.52 g/mol, XLogP of 5.20, 26 rotatable bonds, 6 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-[(2S)-2-[[(2S)-2,6-diaminohexanoyl]amino]propanoyl]oxypropyl] (2R,5S)-5,9-diamino-2-methyl-4-oxononanoate is sourced from PubChem (CID 58528294), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).