(E,12R)-12-acetamido-13-[[(E,2R)-2-acetamido-12-carboxydodec-3-enyl]disulfanyl]tridec-10-enoic acid

C30H52N2O6S2 — CID 25112295

About (E,12R)-12-acetamido-13-[[(E,2R)-2-acetamido-12-carboxydodec-3-enyl]disulfanyl]tridec-10-enoic acid

(E,12R)-12-acetamido-13-[[(E,2R)-2-acetamido-12-carboxydodec-3-enyl]disulfanyl]tridec-10-enoic acid (PubChem CID 25112295) has the molecular formula C30H52N2O6S2 and a molecular weight of 600.89 g/mol. Its IUPAC name is (E,12R)-12-acetamido-13-[[(E,2R)-2-acetamido-12-carboxydodec-3-enyl]disulfanyl]tridec-10-enoic acid.

Molecular Properties

• Compound Name: (E,12R)-12-acetamido-13-[[(E,2R)-2-acetamido-12-carboxydodec-3-enyl]disulfanyl]tridec-10-enoic acid
• PubChem CID: 25112295
• Molecular Formula: C30H52N2O6S2
• Molecular Weight: 600.89 g/mol
• Exact Mass: 600.33
• IUPAC Name: (E,12R)-12-acetamido-13-[[(E,2R)-2-acetamido-12-carboxydodec-3-enyl]disulfanyl]tridec-10-enoic acid
• SMILES: CC(=O)N[C@H](/C=C/CCCCCCCCC(=O)O)CSSC[C@@H](/C=C/CCCCCCCCC(=O)O)NC(C)=O
• InChI: InChI=1S/C30H52N2O6S2/c1-25(33)31-27(19-15-11-7-3-5-9-13-17-21-29(35)36)23-39-40-24-28(32-26(2)34)20-16-12-8-4-6-10-14-18-22-30(37)38/h15-16,19-20,27-28H,3-14,17-18,21-24H2,1-2H3,(H,31,33)(H,32,34)(H,35,36)(H,37,38)/b19-15+,20-16+/t27-,28-/m1/s1
• InChIKey: GJAQHYPYVQCCHJ-KFLXHSPXSA-N
• XLogP: 6.90
• TPSA: 132.80 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 6
• Rotatable Bonds: 27
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	600.89
LogP ≤ 5	6.90
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (E,12R)-12-acetamido-13-[[(E,2R)-2-acetamido-12-carboxydodec-3-enyl]disulfanyl]tridec-10-enoic acid?

The IUPAC name of (E,12R)-12-acetamido-13-[[(E,2R)-2-acetamido-12-carboxydodec-3-enyl]disulfanyl]tridec-10-enoic acid (CID 25112295) is (E,12R)-12-acetamido-13-[[(E,2R)-2-acetamido-12-carboxydodec-3-enyl]disulfanyl]tridec-10-enoic acid.

What is the SMILES notation for (E,12R)-12-acetamido-13-[[(E,2R)-2-acetamido-12-carboxydodec-3-enyl]disulfanyl]tridec-10-enoic acid?

The canonical SMILES for (E,12R)-12-acetamido-13-[[(E,2R)-2-acetamido-12-carboxydodec-3-enyl]disulfanyl]tridec-10-enoic acid is CC(=O)N[C@H](/C=C/CCCCCCCCC(=O)O)CSSC[C@@H](/C=C/CCCCCCCCC(=O)O)NC(C)=O.

What is the InChIKey of (E,12R)-12-acetamido-13-[[(E,2R)-2-acetamido-12-carboxydodec-3-enyl]disulfanyl]tridec-10-enoic acid?

The InChIKey is GJAQHYPYVQCCHJ-KFLXHSPXSA-N. The full InChI is InChI=1S/C30H52N2O6S2/c1-25(33)31-27(19-15-11-7-3-5-9-13-17-21-29(35)36)23-39-40-24-28(32-26(2)34)20-16-12-8-4-6-10-14-18-22-30(37)38/h15-16,19-20,27-28H,3-14,17-18,21-24H2,1-2H3,(H,31,33)(H,32,34)(H,35,36)(H,37,38)/b19-15+,20-16+/t27-,28-/m1/s1.

What are the key properties of (E,12R)-12-acetamido-13-[[(E,2R)-2-acetamido-12-carboxydodec-3-enyl]disulfanyl]tridec-10-enoic acid?

(E,12R)-12-acetamido-13-[[(E,2R)-2-acetamido-12-carboxydodec-3-enyl]disulfanyl]tridec-10-enoic acid has a molecular weight of 600.89 g/mol, XLogP of 6.90, 27 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (E,12R)-12-acetamido-13-[[(E,2R)-2-acetamido-12-carboxydodec-3-enyl]disulfanyl]tridec-10-enoic acid is sourced from PubChem (CID 25112295), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).