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

C31H51NO8S6 — CID 160509407

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

(2R)-2-[3-[[(5S)-5-carboxy-5-(1,2,4,5,7,8-hexathiaspiro[2.5]octan-6-yl)pentyl]amino]-3-oxopropyl]-4-oxoicosanedioic acid (PubChem CID 160509407) has the molecular formula C31H51NO8S6 and a molecular weight of 758.15 g/mol. Its IUPAC name is (2R)-2-[3-[[(5S)-5-carboxy-5-(1,2,4,5,7,8-hexathiaspiro[2.5]octan-6-yl)pentyl]amino]-3-oxopropyl]-4-oxoicosanedioic acid.

Molecular Properties

• Compound Name: (2R)-2-[3-[[(5S)-5-carboxy-5-(1,2,4,5,7,8-hexathiaspiro[2.5]octan-6-yl)pentyl]amino]-3-oxopropyl]-4-oxoicosanedioic acid
• PubChem CID: 160509407
• Molecular Formula: C31H51NO8S6
• Molecular Weight: 758.15 g/mol
• Exact Mass: 757.19
• IUPAC Name: (2R)-2-[3-[[(5S)-5-carboxy-5-(1,2,4,5,7,8-hexathiaspiro[2.5]octan-6-yl)pentyl]amino]-3-oxopropyl]-4-oxoicosanedioic acid
• SMILES: O=C(O)CCCCCCCCCCCCCCCC(=O)C[C@@H](CCC(=O)NCCCC[C@@H](C(=O)O)C1SSC2(SS1)SS2)C(=O)O
• InChI: InChI=1S/C31H51NO8S6/c33-24(16-12-10-8-6-4-2-1-3-5-7-9-11-13-18-27(35)36)22-23(28(37)38)19-20-26(34)32-21-15-14-17-25(29(39)40)30-41-43-31(44-42-30)45-46-31/h23,25,30H,1-22H2,(H,32,34)(H,35,36)(H,37,38)(H,39,40)/t23-,25+/m1/s1
• InChIKey: GYDRLVNNJHDWLO-NOZRDPDXSA-N
• XLogP: 9.46
• TPSA: 158.07 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 11
• Rotatable Bonds: 29
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	758.15
LogP ≤ 5	9.46
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-carboxy-5-(1,2,4,5,7,8-hexathiaspiro[2.5]octan-6-yl)pentyl]amino]-3-oxopropyl]-4-oxoicosanedioic acid?

The IUPAC name of (2R)-2-[3-[[(5S)-5-carboxy-5-(1,2,4,5,7,8-hexathiaspiro[2.5]octan-6-yl)pentyl]amino]-3-oxopropyl]-4-oxoicosanedioic acid (CID 160509407) is (2R)-2-[3-[[(5S)-5-carboxy-5-(1,2,4,5,7,8-hexathiaspiro[2.5]octan-6-yl)pentyl]amino]-3-oxopropyl]-4-oxoicosanedioic acid.

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

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

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

The InChIKey is GYDRLVNNJHDWLO-NOZRDPDXSA-N. The full InChI is InChI=1S/C31H51NO8S6/c33-24(16-12-10-8-6-4-2-1-3-5-7-9-11-13-18-27(35)36)22-23(28(37)38)19-20-26(34)32-21-15-14-17-25(29(39)40)30-41-43-31(44-42-30)45-46-31/h23,25,30H,1-22H2,(H,32,34)(H,35,36)(H,37,38)(H,39,40)/t23-,25+/m1/s1.

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

(2R)-2-[3-[[(5S)-5-carboxy-5-(1,2,4,5,7,8-hexathiaspiro[2.5]octan-6-yl)pentyl]amino]-3-oxopropyl]-4-oxoicosanedioic acid has a molecular weight of 758.15 g/mol, XLogP of 9.46, 29 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-carboxy-5-(1,2,4,5,7,8-hexathiaspiro[2.5]octan-6-yl)pentyl]amino]-3-oxopropyl]-4-oxoicosanedioic acid is sourced from PubChem (CID 160509407), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).