ditert-butyl (2S)-2-[[4-[3-[2,3-di(hexadecanoyloxy)propylsulfanyl]butanoylamino]benzoyl]amino]pentanedioate

C59H102N2O10S — CID 10748565

About ditert-butyl (2S)-2-[[4-[3-[2,3-di(hexadecanoyloxy)propylsulfanyl]butanoylamino]benzoyl]amino]pentanedioate

ditert-butyl (2S)-2-[[4-[3-[2,3-di(hexadecanoyloxy)propylsulfanyl]butanoylamino]benzoyl]amino]pentanedioate (PubChem CID 10748565) has the molecular formula C59H102N2O10S and a molecular weight of 1031.54 g/mol. Its IUPAC name is ditert-butyl (2S)-2-[[4-[3-[2,3-di(hexadecanoyloxy)propylsulfanyl]butanoylamino]benzoyl]amino]pentanedioate.

Molecular Properties

• Compound Name: ditert-butyl (2S)-2-[[4-[3-[2,3-di(hexadecanoyloxy)propylsulfanyl]butanoylamino]benzoyl]amino]pentanedioate
• PubChem CID: 10748565
• Molecular Formula: C59H102N2O10S
• Molecular Weight: 1031.54 g/mol
• Exact Mass: 1030.73
• IUPAC Name: ditert-butyl (2S)-2-[[4-[3-[2,3-di(hexadecanoyloxy)propylsulfanyl]butanoylamino]benzoyl]amino]pentanedioate
• SMILES: CCCCCCCCCCCCCCCC(=O)OCC(CSC(C)CC(=O)Nc1ccc(C(=O)N[C@@H](CCC(=O)OC(C)(C)C)C(=O)OC(C)(C)C)cc1)OC(=O)CCCCCCCCCCCCCCC
• InChI: InChI=1S/C59H102N2O10S/c1-10-12-14-16-18-20-22-24-26-28-30-32-34-36-53(63)68-45-50(69-54(64)37-35-33-31-29-27-25-23-21-19-17-15-13-11-2)46-72-47(3)44-52(62)60-49-40-38-48(39-41-49)56(66)61-51(57(67)71-59(7,8)9)42-43-55(65)70-58(4,5)6/h38-41,47,50-51H,10-37,42-46H2,1-9H3,(H,60,62)(H,61,66)/t47?,50?,51-/m0/s1
• InChIKey: AJEQBLORLBIYJB-DUQMCVCTSA-N
• XLogP: 15.12
• TPSA: 163.40 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 11
• Rotatable Bonds: 43
• Heavy Atoms: 72
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1031.54
LogP ≤ 5	15.12
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of ditert-butyl (2S)-2-[[4-[3-[2,3-di(hexadecanoyloxy)propylsulfanyl]butanoylamino]benzoyl]amino]pentanedioate?

The IUPAC name of ditert-butyl (2S)-2-[[4-[3-[2,3-di(hexadecanoyloxy)propylsulfanyl]butanoylamino]benzoyl]amino]pentanedioate (CID 10748565) is ditert-butyl (2S)-2-[[4-[3-[2,3-di(hexadecanoyloxy)propylsulfanyl]butanoylamino]benzoyl]amino]pentanedioate.

What is the SMILES notation for ditert-butyl (2S)-2-[[4-[3-[2,3-di(hexadecanoyloxy)propylsulfanyl]butanoylamino]benzoyl]amino]pentanedioate?

The canonical SMILES for ditert-butyl (2S)-2-[[4-[3-[2,3-di(hexadecanoyloxy)propylsulfanyl]butanoylamino]benzoyl]amino]pentanedioate is CCCCCCCCCCCCCCCC(=O)OCC(CSC(C)CC(=O)Nc1ccc(C(=O)N[C@@H](CCC(=O)OC(C)(C)C)C(=O)OC(C)(C)C)cc1)OC(=O)CCCCCCCCCCCCCCC.

What is the InChIKey of ditert-butyl (2S)-2-[[4-[3-[2,3-di(hexadecanoyloxy)propylsulfanyl]butanoylamino]benzoyl]amino]pentanedioate?

The InChIKey is AJEQBLORLBIYJB-DUQMCVCTSA-N. The full InChI is InChI=1S/C59H102N2O10S/c1-10-12-14-16-18-20-22-24-26-28-30-32-34-36-53(63)68-45-50(69-54(64)37-35-33-31-29-27-25-23-21-19-17-15-13-11-2)46-72-47(3)44-52(62)60-49-40-38-48(39-41-49)56(66)61-51(57(67)71-59(7,8)9)42-43-55(65)70-58(4,5)6/h38-41,47,50-51H,10-37,42-46H2,1-9H3,(H,60,62)(H,61,66)/t47?,50?,51-/m0/s1.

What are the key properties of ditert-butyl (2S)-2-[[4-[3-[2,3-di(hexadecanoyloxy)propylsulfanyl]butanoylamino]benzoyl]amino]pentanedioate?

ditert-butyl (2S)-2-[[4-[3-[2,3-di(hexadecanoyloxy)propylsulfanyl]butanoylamino]benzoyl]amino]pentanedioate has a molecular weight of 1031.54 g/mol, XLogP of 15.12, 43 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for ditert-butyl (2S)-2-[[4-[3-[2,3-di(hexadecanoyloxy)propylsulfanyl]butanoylamino]benzoyl]amino]pentanedioate is sourced from PubChem (CID 10748565), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).