1-O-[(2S)-1-[4-[2-amino-6-[[2-(4-chlorophenyl)-1,3-oxazol-4-yl]methylsulfanyl]-5-cyano-3-isocyano-4-pyridinyl]phenoxy]-3-[5-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyloxy]propan-2-yl] 7-O-tert-butyl heptanedioate

C47H55ClN6O10S — CID 58451393

About 1-O-[(2S)-1-[4-[2-amino-6-[[2-(4-chlorophenyl)-1,3-oxazol-4-yl]methylsulfanyl]-5-cyano-3-isocyano-4-pyridinyl]phenoxy]-3-[5-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyloxy]propan-2-yl] 7-O-tert-butyl heptanedioate

1-O-[(2S)-1-[4-[2-amino-6-[[2-(4-chlorophenyl)-1,3-oxazol-4-yl]methylsulfanyl]-5-cyano-3-isocyano-4-pyridinyl]phenoxy]-3-[5-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyloxy]propan-2-yl] 7-O-tert-butyl heptanedioate (PubChem CID 58451393) has the molecular formula C47H55ClN6O10S and a molecular weight of 931.51 g/mol. Its IUPAC name is 1-O-[(2S)-1-[4-[2-amino-6-[[2-(4-chlorophenyl)-1,3-oxazol-4-yl]methylsulfanyl]-5-cyano-3-isocyano-4-pyridinyl]phenoxy]-3-[5-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyloxy]propan-2-yl] 7-O-tert-butyl heptanedioate.

Molecular Properties

• Compound Name: 1-O-[(2S)-1-[4-[2-amino-6-[[2-(4-chlorophenyl)-1,3-oxazol-4-yl]methylsulfanyl]-5-cyano-3-isocyano-4-pyridinyl]phenoxy]-3-[5-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyloxy]propan-2-yl] 7-O-tert-butyl heptanedioate
• PubChem CID: 58451393
• Molecular Formula: C47H55ClN6O10S
• Molecular Weight: 931.51 g/mol
• Exact Mass: 930.34
• IUPAC Name: 1-O-[(2S)-1-[4-[2-amino-6-[[2-(4-chlorophenyl)-1,3-oxazol-4-yl]methylsulfanyl]-5-cyano-3-isocyano-4-pyridinyl]phenoxy]-3-[5-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyloxy]propan-2-yl] 7-O-tert-butyl heptanedioate
• SMILES: [C-]#[N+]c1c(N)nc(SCc2coc(-c3ccc(Cl)cc3)n2)c(C#N)c1-c1ccc(OC[C@@H](COC(=O)CCCCNC(=O)OC(C)(C)C)OC(=O)CCCCCC(=O)OC(C)(C)C)cc1
• InChI: InChI=1S/C47H55ClN6O10S/c1-46(2,3)63-39(57)15-10-8-9-14-38(56)62-35(28-60-37(55)13-11-12-24-52-45(58)64-47(4,5)6)27-59-34-22-18-30(19-23-34)40-36(25-49)44(54-42(50)41(40)51-7)65-29-33-26-61-43(53-33)31-16-20-32(48)21-17-31/h16-23,26,35H,8-15,24,27-29H2,1-6H3,(H2,50,54)(H,52,58)/t35-/m0/s1
• InChIKey: USUVTCQYFMXINK-DHUJRADRSA-N
• XLogP: 10.17
• TPSA: 219.55 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 15
• Rotatable Bonds: 22
• Heavy Atoms: 65
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	931.51
LogP ≤ 5	10.17
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	15

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'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 1-O-[(2S)-1-[4-[2-amino-6-[[2-(4-chlorophenyl)-1,3-oxazol-4-yl]methylsulfanyl]-5-cyano-3-isocyano-4-pyridinyl]phenoxy]-3-[5-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyloxy]propan-2-yl] 7-O-tert-butyl heptanedioate?

The IUPAC name of 1-O-[(2S)-1-[4-[2-amino-6-[[2-(4-chlorophenyl)-1,3-oxazol-4-yl]methylsulfanyl]-5-cyano-3-isocyano-4-pyridinyl]phenoxy]-3-[5-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyloxy]propan-2-yl] 7-O-tert-butyl heptanedioate (CID 58451393) is 1-O-[(2S)-1-[4-[2-amino-6-[[2-(4-chlorophenyl)-1,3-oxazol-4-yl]methylsulfanyl]-5-cyano-3-isocyano-4-pyridinyl]phenoxy]-3-[5-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyloxy]propan-2-yl] 7-O-tert-butyl heptanedioate.

What is the SMILES notation for 1-O-[(2S)-1-[4-[2-amino-6-[[2-(4-chlorophenyl)-1,3-oxazol-4-yl]methylsulfanyl]-5-cyano-3-isocyano-4-pyridinyl]phenoxy]-3-[5-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyloxy]propan-2-yl] 7-O-tert-butyl heptanedioate?

The canonical SMILES for 1-O-[(2S)-1-[4-[2-amino-6-[[2-(4-chlorophenyl)-1,3-oxazol-4-yl]methylsulfanyl]-5-cyano-3-isocyano-4-pyridinyl]phenoxy]-3-[5-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyloxy]propan-2-yl] 7-O-tert-butyl heptanedioate is [C-]#[N+]c1c(N)nc(SCc2coc(-c3ccc(Cl)cc3)n2)c(C#N)c1-c1ccc(OC[C@@H](COC(=O)CCCCNC(=O)OC(C)(C)C)OC(=O)CCCCCC(=O)OC(C)(C)C)cc1.

What is the InChIKey of 1-O-[(2S)-1-[4-[2-amino-6-[[2-(4-chlorophenyl)-1,3-oxazol-4-yl]methylsulfanyl]-5-cyano-3-isocyano-4-pyridinyl]phenoxy]-3-[5-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyloxy]propan-2-yl] 7-O-tert-butyl heptanedioate?

The InChIKey is USUVTCQYFMXINK-DHUJRADRSA-N. The full InChI is InChI=1S/C47H55ClN6O10S/c1-46(2,3)63-39(57)15-10-8-9-14-38(56)62-35(28-60-37(55)13-11-12-24-52-45(58)64-47(4,5)6)27-59-34-22-18-30(19-23-34)40-36(25-49)44(54-42(50)41(40)51-7)65-29-33-26-61-43(53-33)31-16-20-32(48)21-17-31/h16-23,26,35H,8-15,24,27-29H2,1-6H3,(H2,50,54)(H,52,58)/t35-/m0/s1.

What are the key properties of 1-O-[(2S)-1-[4-[2-amino-6-[[2-(4-chlorophenyl)-1,3-oxazol-4-yl]methylsulfanyl]-5-cyano-3-isocyano-4-pyridinyl]phenoxy]-3-[5-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyloxy]propan-2-yl] 7-O-tert-butyl heptanedioate?

1-O-[(2S)-1-[4-[2-amino-6-[[2-(4-chlorophenyl)-1,3-oxazol-4-yl]methylsulfanyl]-5-cyano-3-isocyano-4-pyridinyl]phenoxy]-3-[5-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyloxy]propan-2-yl] 7-O-tert-butyl heptanedioate has a molecular weight of 931.51 g/mol, XLogP of 10.17, 22 rotatable bonds, 2 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for 1-O-[(2S)-1-[4-[2-amino-6-[[2-(4-chlorophenyl)-1,3-oxazol-4-yl]methylsulfanyl]-5-cyano-3-isocyano-4-pyridinyl]phenoxy]-3-[5-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyloxy]propan-2-yl] 7-O-tert-butyl heptanedioate is sourced from PubChem (CID 58451393), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).