(2R)-2-[3-[2-[2-[5-[2-[2-[2-[2-[5-[2-[2-[[(5S)-5-carboxy-5-(1,2,4,5,7,8-hexathiaspiro[2.5]octan-6-yl)pentyl]amino]-2-oxoethoxy]ethoxy]-2-oxopentoxy]ethoxy]ethylamino]-2-oxoethoxy]ethoxy]-2-oxopentoxy]ethoxy]ethylamino]-3-oxopropyl]-4-oxohenicosanedioic acid

C58H99N3O20S6 — CID 58238672

About (2R)-2-[3-[2-[2-[5-[2-[2-[2-[2-[5-[2-[2-[[(5S)-5-carboxy-5-(1,2,4,5,7,8-hexathiaspiro[2.5]octan-6-yl)pentyl]amino]-2-oxoethoxy]ethoxy]-2-oxopentoxy]ethoxy]ethylamino]-2-oxoethoxy]ethoxy]-2-oxopentoxy]ethoxy]ethylamino]-3-oxopropyl]-4-oxohenicosanedioic acid

(2R)-2-[3-[2-[2-[5-[2-[2-[2-[2-[5-[2-[2-[[(5S)-5-carboxy-5-(1,2,4,5,7,8-hexathiaspiro[2.5]octan-6-yl)pentyl]amino]-2-oxoethoxy]ethoxy]-2-oxopentoxy]ethoxy]ethylamino]-2-oxoethoxy]ethoxy]-2-oxopentoxy]ethoxy]ethylamino]-3-oxopropyl]-4-oxohenicosanedioic acid (PubChem CID 58238672) has the molecular formula C58H99N3O20S6 and a molecular weight of 1350.83 g/mol. Its IUPAC name is (2R)-2-[3-[2-[2-[5-[2-[2-[2-[2-[5-[2-[2-[[(5S)-5-carboxy-5-(1,2,4,5,7,8-hexathiaspiro[2.5]octan-6-yl)pentyl]amino]-2-oxoethoxy]ethoxy]-2-oxopentoxy]ethoxy]ethylamino]-2-oxoethoxy]ethoxy]-2-oxopentoxy]ethoxy]ethylamino]-3-oxopropyl]-4-oxohenicosanedioic acid.

Molecular Properties

• Compound Name: (2R)-2-[3-[2-[2-[5-[2-[2-[2-[2-[5-[2-[2-[[(5S)-5-carboxy-5-(1,2,4,5,7,8-hexathiaspiro[2.5]octan-6-yl)pentyl]amino]-2-oxoethoxy]ethoxy]-2-oxopentoxy]ethoxy]ethylamino]-2-oxoethoxy]ethoxy]-2-oxopentoxy]ethoxy]ethylamino]-3-oxopropyl]-4-oxohenicosanedioic acid
• PubChem CID: 58238672
• Molecular Formula: C58H99N3O20S6
• Molecular Weight: 1350.83 g/mol
• Exact Mass: 1349.51
• IUPAC Name: (2R)-2-[3-[2-[2-[5-[2-[2-[2-[2-[5-[2-[2-[[(5S)-5-carboxy-5-(1,2,4,5,7,8-hexathiaspiro[2.5]octan-6-yl)pentyl]amino]-2-oxoethoxy]ethoxy]-2-oxopentoxy]ethoxy]ethylamino]-2-oxoethoxy]ethoxy]-2-oxopentoxy]ethoxy]ethylamino]-3-oxopropyl]-4-oxohenicosanedioic acid
• SMILES: O=C(O)CCCCCCCCCCCCCCCCC(=O)C[C@@H](CCC(=O)NCCOCCOCC(=O)CCCOCCOCC(=O)NCCOCCOCC(=O)CCCOCCOCC(=O)NCCCC[C@@H](C(=O)O)C1SSC2(SS1)SS2)C(=O)O
• InChI: InChI=1S/C58H99N3O20S6/c62-47(19-13-11-9-7-5-3-1-2-4-6-8-10-12-14-23-54(68)69)41-46(55(70)71)24-25-51(65)60-27-31-76-35-37-78-42-48(63)21-18-30-75-34-40-81-45-53(67)61-28-32-77-36-38-79-43-49(64)20-17-29-74-33-39-80-44-52(66)59-26-16-15-22-50(56(72)73)57-82-84-58(85-83-57)86-87-58/h46,50,57H,1-45H2,(H,59,66)(H,60,65)(H,61,67)(H,68,69)(H,70,71)(H,72,73)/t46-,50+/m1/s1
• InChIKey: ZHFBGDZHPDZGDH-XTZBNRDWSA-N
• XLogP: 8.91
• TPSA: 324.25 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 23
• Rotatable Bonds: 64
• Heavy Atoms: 87
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1350.83
LogP ≤ 5	8.91
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	23

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'disulphide', 'substructure': 'N/A'}, {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2R)-2-[3-[2-[2-[5-[2-[2-[2-[2-[5-[2-[2-[[(5S)-5-carboxy-5-(1,2,4,5,7,8-hexathiaspiro[2.5]octan-6-yl)pentyl]amino]-2-oxoethoxy]ethoxy]-2-oxopentoxy]ethoxy]ethylamino]-2-oxoethoxy]ethoxy]-2-oxopentoxy]ethoxy]ethylamino]-3-oxopropyl]-4-oxohenicosanedioic acid?

The IUPAC name of (2R)-2-[3-[2-[2-[5-[2-[2-[2-[2-[5-[2-[2-[[(5S)-5-carboxy-5-(1,2,4,5,7,8-hexathiaspiro[2.5]octan-6-yl)pentyl]amino]-2-oxoethoxy]ethoxy]-2-oxopentoxy]ethoxy]ethylamino]-2-oxoethoxy]ethoxy]-2-oxopentoxy]ethoxy]ethylamino]-3-oxopropyl]-4-oxohenicosanedioic acid (CID 58238672) is (2R)-2-[3-[2-[2-[5-[2-[2-[2-[2-[5-[2-[2-[[(5S)-5-carboxy-5-(1,2,4,5,7,8-hexathiaspiro[2.5]octan-6-yl)pentyl]amino]-2-oxoethoxy]ethoxy]-2-oxopentoxy]ethoxy]ethylamino]-2-oxoethoxy]ethoxy]-2-oxopentoxy]ethoxy]ethylamino]-3-oxopropyl]-4-oxohenicosanedioic acid.

What is the SMILES notation for (2R)-2-[3-[2-[2-[5-[2-[2-[2-[2-[5-[2-[2-[[(5S)-5-carboxy-5-(1,2,4,5,7,8-hexathiaspiro[2.5]octan-6-yl)pentyl]amino]-2-oxoethoxy]ethoxy]-2-oxopentoxy]ethoxy]ethylamino]-2-oxoethoxy]ethoxy]-2-oxopentoxy]ethoxy]ethylamino]-3-oxopropyl]-4-oxohenicosanedioic acid?

The canonical SMILES for (2R)-2-[3-[2-[2-[5-[2-[2-[2-[2-[5-[2-[2-[[(5S)-5-carboxy-5-(1,2,4,5,7,8-hexathiaspiro[2.5]octan-6-yl)pentyl]amino]-2-oxoethoxy]ethoxy]-2-oxopentoxy]ethoxy]ethylamino]-2-oxoethoxy]ethoxy]-2-oxopentoxy]ethoxy]ethylamino]-3-oxopropyl]-4-oxohenicosanedioic acid is O=C(O)CCCCCCCCCCCCCCCCC(=O)C[C@@H](CCC(=O)NCCOCCOCC(=O)CCCOCCOCC(=O)NCCOCCOCC(=O)CCCOCCOCC(=O)NCCCC[C@@H](C(=O)O)C1SSC2(SS1)SS2)C(=O)O.

What is the InChIKey of (2R)-2-[3-[2-[2-[5-[2-[2-[2-[2-[5-[2-[2-[[(5S)-5-carboxy-5-(1,2,4,5,7,8-hexathiaspiro[2.5]octan-6-yl)pentyl]amino]-2-oxoethoxy]ethoxy]-2-oxopentoxy]ethoxy]ethylamino]-2-oxoethoxy]ethoxy]-2-oxopentoxy]ethoxy]ethylamino]-3-oxopropyl]-4-oxohenicosanedioic acid?

The InChIKey is ZHFBGDZHPDZGDH-XTZBNRDWSA-N. The full InChI is InChI=1S/C58H99N3O20S6/c62-47(19-13-11-9-7-5-3-1-2-4-6-8-10-12-14-23-54(68)69)41-46(55(70)71)24-25-51(65)60-27-31-76-35-37-78-42-48(63)21-18-30-75-34-40-81-45-53(67)61-28-32-77-36-38-79-43-49(64)20-17-29-74-33-39-80-44-52(66)59-26-16-15-22-50(56(72)73)57-82-84-58(85-83-57)86-87-58/h46,50,57H,1-45H2,(H,59,66)(H,60,65)(H,61,67)(H,68,69)(H,70,71)(H,72,73)/t46-,50+/m1/s1.

What are the key properties of (2R)-2-[3-[2-[2-[5-[2-[2-[2-[2-[5-[2-[2-[[(5S)-5-carboxy-5-(1,2,4,5,7,8-hexathiaspiro[2.5]octan-6-yl)pentyl]amino]-2-oxoethoxy]ethoxy]-2-oxopentoxy]ethoxy]ethylamino]-2-oxoethoxy]ethoxy]-2-oxopentoxy]ethoxy]ethylamino]-3-oxopropyl]-4-oxohenicosanedioic acid?

(2R)-2-[3-[2-[2-[5-[2-[2-[2-[2-[5-[2-[2-[[(5S)-5-carboxy-5-(1,2,4,5,7,8-hexathiaspiro[2.5]octan-6-yl)pentyl]amino]-2-oxoethoxy]ethoxy]-2-oxopentoxy]ethoxy]ethylamino]-2-oxoethoxy]ethoxy]-2-oxopentoxy]ethoxy]ethylamino]-3-oxopropyl]-4-oxohenicosanedioic acid has a molecular weight of 1350.83 g/mol, XLogP of 8.91, 64 rotatable bonds, 6 hydrogen bond donors, and 23 hydrogen bond acceptors.

Where does this data come from?

All data for (2R)-2-[3-[2-[2-[5-[2-[2-[2-[2-[5-[2-[2-[[(5S)-5-carboxy-5-(1,2,4,5,7,8-hexathiaspiro[2.5]octan-6-yl)pentyl]amino]-2-oxoethoxy]ethoxy]-2-oxopentoxy]ethoxy]ethylamino]-2-oxoethoxy]ethoxy]-2-oxopentoxy]ethoxy]ethylamino]-3-oxopropyl]-4-oxohenicosanedioic acid is sourced from PubChem (CID 58238672), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).