(2R)-2-[3-[[(5S)-5-carboxyhexyl]amino]-3-oxopropyl]-4-oxopentacosanedioic acid;tris((methyldisulfanyl)methane)

C41H81NO8S6 — CID 159251298

About (2R)-2-[3-[[(5S)-5-carboxyhexyl]amino]-3-oxopropyl]-4-oxopentacosanedioic acid;tris((methyldisulfanyl)methane)

(2R)-2-[3-[[(5S)-5-carboxyhexyl]amino]-3-oxopropyl]-4-oxopentacosanedioic acid;tris((methyldisulfanyl)methane) (PubChem CID 159251298) has the molecular formula C41H81NO8S6 and a molecular weight of 908.50 g/mol. Its IUPAC name is (2R)-2-[3-[[(5S)-5-carboxyhexyl]amino]-3-oxopropyl]-4-oxopentacosanedioic acid;tris((methyldisulfanyl)methane).

Molecular Properties

• Compound Name: (2R)-2-[3-[[(5S)-5-carboxyhexyl]amino]-3-oxopropyl]-4-oxopentacosanedioic acid;tris((methyldisulfanyl)methane)
• PubChem CID: 159251298
• Molecular Formula: C41H81NO8S6
• Molecular Weight: 908.50 g/mol
• Exact Mass: 907.43
• IUPAC Name: (2R)-2-[3-[[(5S)-5-carboxyhexyl]amino]-3-oxopropyl]-4-oxopentacosanedioic acid;tris((methyldisulfanyl)methane)
• SMILES: CSSC.CSSC.CSSC.C[C@@H](CCCCNC(=O)CCC(CC(=O)CCCCCCCCCCCCCCCCCCCCC(=O)O)C(=O)O)C(=O)O
• InChI: InChI=1S/C35H63NO8.3C2H6S2/c1-29(34(41)42)22-20-21-27-36-32(38)26-25-30(35(43)44)28-31(37)23-18-16-14-12-10-8-6-4-2-3-5-7-9-11-13-15-17-19-24-33(39)40;3*1-3-4-2/h29-30H,2-28H2,1H3,(H,36,38)(H,39,40)(H,41,42)(H,43,44);3*1-2H3/t29-,30?;;;/m0.../s1
• InChIKey: KVIGLJXAPZMIKF-QWWXWQBFSA-N
• XLogP: 13.20
• TPSA: 158.07 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 11
• Rotatable Bonds: 36
• Heavy Atoms: 56
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	908.50
LogP ≤ 5	13.20
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'}

Frequently Asked Questions

What is the IUPAC name of (2R)-2-[3-[[(5S)-5-carboxyhexyl]amino]-3-oxopropyl]-4-oxopentacosanedioic acid;tris((methyldisulfanyl)methane)?

The IUPAC name of (2R)-2-[3-[[(5S)-5-carboxyhexyl]amino]-3-oxopropyl]-4-oxopentacosanedioic acid;tris((methyldisulfanyl)methane) (CID 159251298) is (2R)-2-[3-[[(5S)-5-carboxyhexyl]amino]-3-oxopropyl]-4-oxopentacosanedioic acid;tris((methyldisulfanyl)methane).

What is the SMILES notation for (2R)-2-[3-[[(5S)-5-carboxyhexyl]amino]-3-oxopropyl]-4-oxopentacosanedioic acid;tris((methyldisulfanyl)methane)?

The canonical SMILES for (2R)-2-[3-[[(5S)-5-carboxyhexyl]amino]-3-oxopropyl]-4-oxopentacosanedioic acid;tris((methyldisulfanyl)methane) is CSSC.CSSC.CSSC.C[C@@H](CCCCNC(=O)CCC(CC(=O)CCCCCCCCCCCCCCCCCCCCC(=O)O)C(=O)O)C(=O)O.

What is the InChIKey of (2R)-2-[3-[[(5S)-5-carboxyhexyl]amino]-3-oxopropyl]-4-oxopentacosanedioic acid;tris((methyldisulfanyl)methane)?

The InChIKey is KVIGLJXAPZMIKF-QWWXWQBFSA-N. The full InChI is InChI=1S/C35H63NO8.3C2H6S2/c1-29(34(41)42)22-20-21-27-36-32(38)26-25-30(35(43)44)28-31(37)23-18-16-14-12-10-8-6-4-2-3-5-7-9-11-13-15-17-19-24-33(39)40;3*1-3-4-2/h29-30H,2-28H2,1H3,(H,36,38)(H,39,40)(H,41,42)(H,43,44);3*1-2H3/t29-,30?;;;/m0.../s1.

What are the key properties of (2R)-2-[3-[[(5S)-5-carboxyhexyl]amino]-3-oxopropyl]-4-oxopentacosanedioic acid;tris((methyldisulfanyl)methane)?

(2R)-2-[3-[[(5S)-5-carboxyhexyl]amino]-3-oxopropyl]-4-oxopentacosanedioic acid;tris((methyldisulfanyl)methane) has a molecular weight of 908.50 g/mol, XLogP of 13.20, 36 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-oxopentacosanedioic acid;tris((methyldisulfanyl)methane) is sourced from PubChem (CID 159251298), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).