(2R)-2-[[(2R,3R)-2-(benzenesulfonamido)-3-iodobutanoyl]amino]-3-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]sulfanylpropanoic acid

C28H41IN2O5S2 — CID 89051023

About (2R)-2-[[(2R,3R)-2-(benzenesulfonamido)-3-iodobutanoyl]amino]-3-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]sulfanylpropanoic acid

(2R)-2-[[(2R,3R)-2-(benzenesulfonamido)-3-iodobutanoyl]amino]-3-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]sulfanylpropanoic acid (PubChem CID 89051023) has the molecular formula C28H41IN2O5S2 and a molecular weight of 676.68 g/mol. Its IUPAC name is (2R)-2-[[(2R,3R)-2-(benzenesulfonamido)-3-iodobutanoyl]amino]-3-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]sulfanylpropanoic acid.

Molecular Properties

• Compound Name: (2R)-2-[[(2R,3R)-2-(benzenesulfonamido)-3-iodobutanoyl]amino]-3-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]sulfanylpropanoic acid
• PubChem CID: 89051023
• Molecular Formula: C28H41IN2O5S2
• Molecular Weight: 676.68 g/mol
• Exact Mass: 676.15
• IUPAC Name: (2R)-2-[[(2R,3R)-2-(benzenesulfonamido)-3-iodobutanoyl]amino]-3-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]sulfanylpropanoic acid
• SMILES: CC(C)=CCC/C(C)=C/CC/C(C)=C/CSC[C@H](NC(=O)[C@@H](NS(=O)(=O)c1ccccc1)[C@@H](C)I)C(=O)O
• InChI: InChI=1S/C28H41IN2O5S2/c1-20(2)11-9-12-21(3)13-10-14-22(4)17-18-37-19-25(28(33)34)30-27(32)26(23(5)29)31-38(35,36)24-15-7-6-8-16-24/h6-8,11,13,15-17,23,25-26,31H,9-10,12,14,18-19H2,1-5H3,(H,30,32)(H,33,34)/b21-13+,22-17+/t23-,25+,26+/m1/s1
• InChIKey: YHDFFQBNWCAXDP-DUQZCEERSA-N
• XLogP: 5.88
• TPSA: 112.57 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 17
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	676.68
LogP ≤ 5	5.88
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (2R)-2-[[(2R,3R)-2-(benzenesulfonamido)-3-iodobutanoyl]amino]-3-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]sulfanylpropanoic acid?

The IUPAC name of (2R)-2-[[(2R,3R)-2-(benzenesulfonamido)-3-iodobutanoyl]amino]-3-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]sulfanylpropanoic acid (CID 89051023) is (2R)-2-[[(2R,3R)-2-(benzenesulfonamido)-3-iodobutanoyl]amino]-3-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]sulfanylpropanoic acid.

What is the SMILES notation for (2R)-2-[[(2R,3R)-2-(benzenesulfonamido)-3-iodobutanoyl]amino]-3-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]sulfanylpropanoic acid?

The canonical SMILES for (2R)-2-[[(2R,3R)-2-(benzenesulfonamido)-3-iodobutanoyl]amino]-3-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]sulfanylpropanoic acid is CC(C)=CCC/C(C)=C/CC/C(C)=C/CSC[C@H](NC(=O)[C@@H](NS(=O)(=O)c1ccccc1)[C@@H](C)I)C(=O)O.

What is the InChIKey of (2R)-2-[[(2R,3R)-2-(benzenesulfonamido)-3-iodobutanoyl]amino]-3-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]sulfanylpropanoic acid?

The InChIKey is YHDFFQBNWCAXDP-DUQZCEERSA-N. The full InChI is InChI=1S/C28H41IN2O5S2/c1-20(2)11-9-12-21(3)13-10-14-22(4)17-18-37-19-25(28(33)34)30-27(32)26(23(5)29)31-38(35,36)24-15-7-6-8-16-24/h6-8,11,13,15-17,23,25-26,31H,9-10,12,14,18-19H2,1-5H3,(H,30,32)(H,33,34)/b21-13+,22-17+/t23-,25+,26+/m1/s1.

What are the key properties of (2R)-2-[[(2R,3R)-2-(benzenesulfonamido)-3-iodobutanoyl]amino]-3-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]sulfanylpropanoic acid?

(2R)-2-[[(2R,3R)-2-(benzenesulfonamido)-3-iodobutanoyl]amino]-3-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]sulfanylpropanoic acid has a molecular weight of 676.68 g/mol, XLogP of 5.88, 17 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (2R)-2-[[(2R,3R)-2-(benzenesulfonamido)-3-iodobutanoyl]amino]-3-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]sulfanylpropanoic acid is sourced from PubChem (CID 89051023), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).