(2S)-2-[[4-[[2-[(2R)-2,3-di(hexadecanoyloxy)propyl]sulfanylethylsulfonylamino]methyl]benzoyl]amino]pentanedioic acid

C50H86N2O11S2 — CID 54266952

About (2S)-2-[[4-[[2-[(2R)-2,3-di(hexadecanoyloxy)propyl]sulfanylethylsulfonylamino]methyl]benzoyl]amino]pentanedioic acid

(2S)-2-[[4-[[2-[(2R)-2,3-di(hexadecanoyloxy)propyl]sulfanylethylsulfonylamino]methyl]benzoyl]amino]pentanedioic acid (PubChem CID 54266952) has the molecular formula C50H86N2O11S2 and a molecular weight of 955.37 g/mol. Its IUPAC name is (2S)-2-[[4-[[2-[(2R)-2,3-di(hexadecanoyloxy)propyl]sulfanylethylsulfonylamino]methyl]benzoyl]amino]pentanedioic acid.

Molecular Properties

• Compound Name: (2S)-2-[[4-[[2-[(2R)-2,3-di(hexadecanoyloxy)propyl]sulfanylethylsulfonylamino]methyl]benzoyl]amino]pentanedioic acid
• PubChem CID: 54266952
• Molecular Formula: C50H86N2O11S2
• Molecular Weight: 955.37 g/mol
• Exact Mass: 954.57
• IUPAC Name: (2S)-2-[[4-[[2-[(2R)-2,3-di(hexadecanoyloxy)propyl]sulfanylethylsulfonylamino]methyl]benzoyl]amino]pentanedioic acid
• SMILES: CCCCCCCCCCCCCCCC(=O)OC[C@H](CSCCS(=O)(=O)NCc1ccc(C(=O)N[C@@H](CCC(=O)O)C(=O)O)cc1)OC(=O)CCCCCCCCCCCCCCC
• InChI: InChI=1S/C50H86N2O11S2/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-47(55)62-40-44(63-48(56)30-28-26-24-22-20-18-16-14-12-10-8-6-4-2)41-64-37-38-65(60,61)51-39-42-31-33-43(34-32-42)49(57)52-45(50(58)59)35-36-46(53)54/h31-34,44-45,51H,3-30,35-41H2,1-2H3,(H,52,57)(H,53,54)(H,58,59)/t44-,45+/m1/s1
• InChIKey: RHKSAJGUCJPYSI-UVTBUIGASA-N
• XLogP: 11.30
• TPSA: 202.47 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 10
• Rotatable Bonds: 45
• Heavy Atoms: 65
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	955.37
LogP ≤ 5	11.30
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[4-[[2-[(2R)-2,3-di(hexadecanoyloxy)propyl]sulfanylethylsulfonylamino]methyl]benzoyl]amino]pentanedioic acid?

The IUPAC name of (2S)-2-[[4-[[2-[(2R)-2,3-di(hexadecanoyloxy)propyl]sulfanylethylsulfonylamino]methyl]benzoyl]amino]pentanedioic acid (CID 54266952) is (2S)-2-[[4-[[2-[(2R)-2,3-di(hexadecanoyloxy)propyl]sulfanylethylsulfonylamino]methyl]benzoyl]amino]pentanedioic acid.

What is the SMILES notation for (2S)-2-[[4-[[2-[(2R)-2,3-di(hexadecanoyloxy)propyl]sulfanylethylsulfonylamino]methyl]benzoyl]amino]pentanedioic acid?

The canonical SMILES for (2S)-2-[[4-[[2-[(2R)-2,3-di(hexadecanoyloxy)propyl]sulfanylethylsulfonylamino]methyl]benzoyl]amino]pentanedioic acid is CCCCCCCCCCCCCCCC(=O)OC[C@H](CSCCS(=O)(=O)NCc1ccc(C(=O)N[C@@H](CCC(=O)O)C(=O)O)cc1)OC(=O)CCCCCCCCCCCCCCC.

What is the InChIKey of (2S)-2-[[4-[[2-[(2R)-2,3-di(hexadecanoyloxy)propyl]sulfanylethylsulfonylamino]methyl]benzoyl]amino]pentanedioic acid?

The InChIKey is RHKSAJGUCJPYSI-UVTBUIGASA-N. The full InChI is InChI=1S/C50H86N2O11S2/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-47(55)62-40-44(63-48(56)30-28-26-24-22-20-18-16-14-12-10-8-6-4-2)41-64-37-38-65(60,61)51-39-42-31-33-43(34-32-42)49(57)52-45(50(58)59)35-36-46(53)54/h31-34,44-45,51H,3-30,35-41H2,1-2H3,(H,52,57)(H,53,54)(H,58,59)/t44-,45+/m1/s1.

What are the key properties of (2S)-2-[[4-[[2-[(2R)-2,3-di(hexadecanoyloxy)propyl]sulfanylethylsulfonylamino]methyl]benzoyl]amino]pentanedioic acid?

(2S)-2-[[4-[[2-[(2R)-2,3-di(hexadecanoyloxy)propyl]sulfanylethylsulfonylamino]methyl]benzoyl]amino]pentanedioic acid has a molecular weight of 955.37 g/mol, XLogP of 11.30, 45 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-[[4-[[2-[(2R)-2,3-di(hexadecanoyloxy)propyl]sulfanylethylsulfonylamino]methyl]benzoyl]amino]pentanedioic acid is sourced from PubChem (CID 54266952), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).