(2R)-2-[3-[[(5S)-5-carboxyhexyl]amino]-3-oxopropyl]-4-oxononadecanedioic acid;1,2,4,5,7,8-hexathiaspiro[2.5]octane

C31H53NO8S6 — CID 159024198

About (2R)-2-[3-[[(5S)-5-carboxyhexyl]amino]-3-oxopropyl]-4-oxononadecanedioic acid;1,2,4,5,7,8-hexathiaspiro[2.5]octane

(2R)-2-[3-[[(5S)-5-carboxyhexyl]amino]-3-oxopropyl]-4-oxononadecanedioic acid;1,2,4,5,7,8-hexathiaspiro[2.5]octane (PubChem CID 159024198) has the molecular formula C31H53NO8S6 and a molecular weight of 760.17 g/mol. Its IUPAC name is (2R)-2-[3-[[(5S)-5-carboxyhexyl]amino]-3-oxopropyl]-4-oxononadecanedioic acid;1,2,4,5,7,8-hexathiaspiro[2.5]octane.

Molecular Properties

• Compound Name: (2R)-2-[3-[[(5S)-5-carboxyhexyl]amino]-3-oxopropyl]-4-oxononadecanedioic acid;1,2,4,5,7,8-hexathiaspiro[2.5]octane
• PubChem CID: 159024198
• Molecular Formula: C31H53NO8S6
• Molecular Weight: 760.17 g/mol
• Exact Mass: 759.21
• IUPAC Name: (2R)-2-[3-[[(5S)-5-carboxyhexyl]amino]-3-oxopropyl]-4-oxononadecanedioic acid;1,2,4,5,7,8-hexathiaspiro[2.5]octane
• SMILES: C1SSC2(SS1)SS2.C[C@@H](CCCCNC(=O)CC[C@H](CC(=O)CCCCCCCCCCCCCCC(=O)O)C(=O)O)C(=O)O
• InChI: InChI=1S/C29H51NO8.C2H2S6/c1-23(28(35)36)16-14-15-21-30-26(32)20-19-24(29(37)38)22-25(31)17-12-10-8-6-4-2-3-5-7-9-11-13-18-27(33)34;1-3-5-2(6-4-1)7-8-2/h23-24H,2-22H2,1H3,(H,30,32)(H,33,34)(H,35,36)(H,37,38);1H2/t23-,24+;/m0./s1
• InChIKey: JUBWJJXBIQMFHT-KZDWWKKTSA-N
• XLogP: 9.71
• TPSA: 158.07 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 11
• Rotatable Bonds: 27
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	760.17
LogP ≤ 5	9.71
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	11

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-[[(5S)-5-carboxyhexyl]amino]-3-oxopropyl]-4-oxononadecanedioic acid;1,2,4,5,7,8-hexathiaspiro[2.5]octane?

The IUPAC name of (2R)-2-[3-[[(5S)-5-carboxyhexyl]amino]-3-oxopropyl]-4-oxononadecanedioic acid;1,2,4,5,7,8-hexathiaspiro[2.5]octane (CID 159024198) is (2R)-2-[3-[[(5S)-5-carboxyhexyl]amino]-3-oxopropyl]-4-oxononadecanedioic acid;1,2,4,5,7,8-hexathiaspiro[2.5]octane.

What is the SMILES notation for (2R)-2-[3-[[(5S)-5-carboxyhexyl]amino]-3-oxopropyl]-4-oxononadecanedioic acid;1,2,4,5,7,8-hexathiaspiro[2.5]octane?

The canonical SMILES for (2R)-2-[3-[[(5S)-5-carboxyhexyl]amino]-3-oxopropyl]-4-oxononadecanedioic acid;1,2,4,5,7,8-hexathiaspiro[2.5]octane is C1SSC2(SS1)SS2.C[C@@H](CCCCNC(=O)CC[C@H](CC(=O)CCCCCCCCCCCCCCC(=O)O)C(=O)O)C(=O)O.

What is the InChIKey of (2R)-2-[3-[[(5S)-5-carboxyhexyl]amino]-3-oxopropyl]-4-oxononadecanedioic acid;1,2,4,5,7,8-hexathiaspiro[2.5]octane?

The InChIKey is JUBWJJXBIQMFHT-KZDWWKKTSA-N. The full InChI is InChI=1S/C29H51NO8.C2H2S6/c1-23(28(35)36)16-14-15-21-30-26(32)20-19-24(29(37)38)22-25(31)17-12-10-8-6-4-2-3-5-7-9-11-13-18-27(33)34;1-3-5-2(6-4-1)7-8-2/h23-24H,2-22H2,1H3,(H,30,32)(H,33,34)(H,35,36)(H,37,38);1H2/t23-,24+;/m0./s1.

What are the key properties of (2R)-2-[3-[[(5S)-5-carboxyhexyl]amino]-3-oxopropyl]-4-oxononadecanedioic acid;1,2,4,5,7,8-hexathiaspiro[2.5]octane?

(2R)-2-[3-[[(5S)-5-carboxyhexyl]amino]-3-oxopropyl]-4-oxononadecanedioic acid;1,2,4,5,7,8-hexathiaspiro[2.5]octane has a molecular weight of 760.17 g/mol, XLogP of 9.71, 27 rotatable bonds, 4 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for (2R)-2-[3-[[(5S)-5-carboxyhexyl]amino]-3-oxopropyl]-4-oxononadecanedioic acid;1,2,4,5,7,8-hexathiaspiro[2.5]octane is sourced from PubChem (CID 159024198), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).