(2S)-4-oxo-2-[3-oxo-3-[2-[2-[2-oxo-5-[2-[2-oxo-2-[[4-oxo-5-[(2R)-3-oxo-2-(phosphanylamino)-3-tritiopropyl]sulfanylpentyl]amino]ethoxy]ethoxy]pentoxy]ethoxy]ethylamino]propyl]-21-sulfohenicosanoic acid

C45H82N3O15PS2 — CID 159297690

About (2S)-4-oxo-2-[3-oxo-3-[2-[2-[2-oxo-5-[2-[2-oxo-2-[[4-oxo-5-[(2R)-3-oxo-2-(phosphanylamino)-3-tritiopropyl]sulfanylpentyl]amino]ethoxy]ethoxy]pentoxy]ethoxy]ethylamino]propyl]-21-sulfohenicosanoic acid

(2S)-4-oxo-2-[3-oxo-3-[2-[2-[2-oxo-5-[2-[2-oxo-2-[[4-oxo-5-[(2R)-3-oxo-2-(phosphanylamino)-3-tritiopropyl]sulfanylpentyl]amino]ethoxy]ethoxy]pentoxy]ethoxy]ethylamino]propyl]-21-sulfohenicosanoic acid (PubChem CID 159297690) has the molecular formula C45H82N3O15PS2 and a molecular weight of 1002.27 g/mol. Its IUPAC name is (2S)-4-oxo-2-[3-oxo-3-[2-[2-[2-oxo-5-[2-[2-oxo-2-[[4-oxo-5-[(2R)-3-oxo-2-(phosphanylamino)-3-tritiopropyl]sulfanylpentyl]amino]ethoxy]ethoxy]pentoxy]ethoxy]ethylamino]propyl]-21-sulfohenicosanoic acid.

Molecular Properties

• Compound Name: (2S)-4-oxo-2-[3-oxo-3-[2-[2-[2-oxo-5-[2-[2-oxo-2-[[4-oxo-5-[(2R)-3-oxo-2-(phosphanylamino)-3-tritiopropyl]sulfanylpentyl]amino]ethoxy]ethoxy]pentoxy]ethoxy]ethylamino]propyl]-21-sulfohenicosanoic acid
• PubChem CID: 159297690
• Molecular Formula: C45H82N3O15PS2
• Molecular Weight: 1002.27 g/mol
• Exact Mass: 1001.50
• IUPAC Name: (2S)-4-oxo-2-[3-oxo-3-[2-[2-[2-oxo-5-[2-[2-oxo-2-[[4-oxo-5-[(2R)-3-oxo-2-(phosphanylamino)-3-tritiopropyl]sulfanylpentyl]amino]ethoxy]ethoxy]pentoxy]ethoxy]ethylamino]propyl]-21-sulfohenicosanoic acid
• SMILES: [3H]C(=O)[C@H](CSCC(=O)CCCNC(=O)COCCOCCCC(=O)COCCOCCNC(=O)CC[C@@H](CC(=O)CCCCCCCCCCCCCCCCCS(=O)(=O)O)C(=O)O)NP
• InChI: InChI=1S/C45H82N3O15PS2/c49-33-39(48-64)36-65-37-42(52)19-16-23-46-44(54)35-63-30-27-60-25-17-20-41(51)34-62-29-28-61-26-24-47-43(53)22-21-38(45(55)56)32-40(50)18-14-12-10-8-6-4-2-1-3-5-7-9-11-13-15-31-66(57,58)59/h33,38-39,48H,1-32,34-37,64H2,(H,46,54)(H,47,53)(H,55,56)(H,57,58,59)/t38-,39+/m0/s1/i33T
• InChIKey: PNXIZCBAPOOGHZ-IYILJWQGSA-N
• XLogP: 5.23
• TPSA: 267.10 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 15
• Rotatable Bonds: 51
• Heavy Atoms: 66
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1002.27
LogP ≤ 5	5.23
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	15

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2S)-4-oxo-2-[3-oxo-3-[2-[2-[2-oxo-5-[2-[2-oxo-2-[[4-oxo-5-[(2R)-3-oxo-2-(phosphanylamino)-3-tritiopropyl]sulfanylpentyl]amino]ethoxy]ethoxy]pentoxy]ethoxy]ethylamino]propyl]-21-sulfohenicosanoic acid?

The IUPAC name of (2S)-4-oxo-2-[3-oxo-3-[2-[2-[2-oxo-5-[2-[2-oxo-2-[[4-oxo-5-[(2R)-3-oxo-2-(phosphanylamino)-3-tritiopropyl]sulfanylpentyl]amino]ethoxy]ethoxy]pentoxy]ethoxy]ethylamino]propyl]-21-sulfohenicosanoic acid (CID 159297690) is (2S)-4-oxo-2-[3-oxo-3-[2-[2-[2-oxo-5-[2-[2-oxo-2-[[4-oxo-5-[(2R)-3-oxo-2-(phosphanylamino)-3-tritiopropyl]sulfanylpentyl]amino]ethoxy]ethoxy]pentoxy]ethoxy]ethylamino]propyl]-21-sulfohenicosanoic acid.

What is the SMILES notation for (2S)-4-oxo-2-[3-oxo-3-[2-[2-[2-oxo-5-[2-[2-oxo-2-[[4-oxo-5-[(2R)-3-oxo-2-(phosphanylamino)-3-tritiopropyl]sulfanylpentyl]amino]ethoxy]ethoxy]pentoxy]ethoxy]ethylamino]propyl]-21-sulfohenicosanoic acid?

The canonical SMILES for (2S)-4-oxo-2-[3-oxo-3-[2-[2-[2-oxo-5-[2-[2-oxo-2-[[4-oxo-5-[(2R)-3-oxo-2-(phosphanylamino)-3-tritiopropyl]sulfanylpentyl]amino]ethoxy]ethoxy]pentoxy]ethoxy]ethylamino]propyl]-21-sulfohenicosanoic acid is [3H]C(=O)[C@H](CSCC(=O)CCCNC(=O)COCCOCCCC(=O)COCCOCCNC(=O)CC[C@@H](CC(=O)CCCCCCCCCCCCCCCCCS(=O)(=O)O)C(=O)O)NP.

What is the InChIKey of (2S)-4-oxo-2-[3-oxo-3-[2-[2-[2-oxo-5-[2-[2-oxo-2-[[4-oxo-5-[(2R)-3-oxo-2-(phosphanylamino)-3-tritiopropyl]sulfanylpentyl]amino]ethoxy]ethoxy]pentoxy]ethoxy]ethylamino]propyl]-21-sulfohenicosanoic acid?

The InChIKey is PNXIZCBAPOOGHZ-IYILJWQGSA-N. The full InChI is InChI=1S/C45H82N3O15PS2/c49-33-39(48-64)36-65-37-42(52)19-16-23-46-44(54)35-63-30-27-60-25-17-20-41(51)34-62-29-28-61-26-24-47-43(53)22-21-38(45(55)56)32-40(50)18-14-12-10-8-6-4-2-1-3-5-7-9-11-13-15-31-66(57,58)59/h33,38-39,48H,1-32,34-37,64H2,(H,46,54)(H,47,53)(H,55,56)(H,57,58,59)/t38-,39+/m0/s1/i33T.

What are the key properties of (2S)-4-oxo-2-[3-oxo-3-[2-[2-[2-oxo-5-[2-[2-oxo-2-[[4-oxo-5-[(2R)-3-oxo-2-(phosphanylamino)-3-tritiopropyl]sulfanylpentyl]amino]ethoxy]ethoxy]pentoxy]ethoxy]ethylamino]propyl]-21-sulfohenicosanoic acid?

(2S)-4-oxo-2-[3-oxo-3-[2-[2-[2-oxo-5-[2-[2-oxo-2-[[4-oxo-5-[(2R)-3-oxo-2-(phosphanylamino)-3-tritiopropyl]sulfanylpentyl]amino]ethoxy]ethoxy]pentoxy]ethoxy]ethylamino]propyl]-21-sulfohenicosanoic acid has a molecular weight of 1002.27 g/mol, XLogP of 5.23, 51 rotatable bonds, 5 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-4-oxo-2-[3-oxo-3-[2-[2-[2-oxo-5-[2-[2-oxo-2-[[4-oxo-5-[(2R)-3-oxo-2-(phosphanylamino)-3-tritiopropyl]sulfanylpentyl]amino]ethoxy]ethoxy]pentoxy]ethoxy]ethylamino]propyl]-21-sulfohenicosanoic acid is sourced from PubChem (CID 159297690), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).