(3S,6R)-3-[4-[bis[(2R)-2-hydroxydodecyl]amino]butyl]-6-[4-[[(2S)-2-hydroxydodecyl]-[(2S)-2-hydroxypropyl]amino]butyl]piperazine-2,5-dione

C51H102N4O6 — CID 118603390

About (3S,6R)-3-[4-[bis[(2R)-2-hydroxydodecyl]amino]butyl]-6-[4-[[(2S)-2-hydroxydodecyl]-[(2S)-2-hydroxypropyl]amino]butyl]piperazine-2,5-dione

(3S,6R)-3-[4-[bis[(2R)-2-hydroxydodecyl]amino]butyl]-6-[4-[[(2S)-2-hydroxydodecyl]-[(2S)-2-hydroxypropyl]amino]butyl]piperazine-2,5-dione (PubChem CID 118603390) has the molecular formula C51H102N4O6 and a molecular weight of 867.40 g/mol. Its IUPAC name is (3S,6R)-3-[4-[bis[(2R)-2-hydroxydodecyl]amino]butyl]-6-[4-[[(2S)-2-hydroxydodecyl]-[(2S)-2-hydroxypropyl]amino]butyl]piperazine-2,5-dione.

Molecular Properties

• Compound Name: (3S,6R)-3-[4-[bis[(2R)-2-hydroxydodecyl]amino]butyl]-6-[4-[[(2S)-2-hydroxydodecyl]-[(2S)-2-hydroxypropyl]amino]butyl]piperazine-2,5-dione
• PubChem CID: 118603390
• Molecular Formula: C51H102N4O6
• Molecular Weight: 867.40 g/mol
• Exact Mass: 866.78
• IUPAC Name: (3S,6R)-3-[4-[bis[(2R)-2-hydroxydodecyl]amino]butyl]-6-[4-[[(2S)-2-hydroxydodecyl]-[(2S)-2-hydroxypropyl]amino]butyl]piperazine-2,5-dione
• SMILES: CCCCCCCCCC[C@@H](O)CN(CCCC[C@@H]1NC(=O)[C@@H](CCCCN(C[C@@H](O)CCCCCCCCCC)C[C@H](C)O)NC1=O)C[C@H](O)CCCCCCCCCC
• InChI: InChI=1S/C51H102N4O6/c1-5-8-11-14-17-20-23-26-33-45(57)41-54(40-44(4)56)38-31-29-36-48-50(60)53-49(51(61)52-48)37-30-32-39-55(42-46(58)34-27-24-21-18-15-12-9-6-2)43-47(59)35-28-25-22-19-16-13-10-7-3/h44-49,56-59H,5-43H2,1-4H3,(H,52,61)(H,53,60)/t44-,45-,46+,47+,48+,49-/m0/s1
• InChIKey: AUCLRSVDTAAPGS-JHYUZHDRSA-N
• XLogP: 9.97
• TPSA: 145.60 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 8
• Rotatable Bonds: 45
• Heavy Atoms: 61
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	867.40
LogP ≤ 5	9.97
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (3S,6R)-3-[4-[bis[(2R)-2-hydroxydodecyl]amino]butyl]-6-[4-[[(2S)-2-hydroxydodecyl]-[(2S)-2-hydroxypropyl]amino]butyl]piperazine-2,5-dione?

The IUPAC name of (3S,6R)-3-[4-[bis[(2R)-2-hydroxydodecyl]amino]butyl]-6-[4-[[(2S)-2-hydroxydodecyl]-[(2S)-2-hydroxypropyl]amino]butyl]piperazine-2,5-dione (CID 118603390) is (3S,6R)-3-[4-[bis[(2R)-2-hydroxydodecyl]amino]butyl]-6-[4-[[(2S)-2-hydroxydodecyl]-[(2S)-2-hydroxypropyl]amino]butyl]piperazine-2,5-dione.

What is the SMILES notation for (3S,6R)-3-[4-[bis[(2R)-2-hydroxydodecyl]amino]butyl]-6-[4-[[(2S)-2-hydroxydodecyl]-[(2S)-2-hydroxypropyl]amino]butyl]piperazine-2,5-dione?

The canonical SMILES for (3S,6R)-3-[4-[bis[(2R)-2-hydroxydodecyl]amino]butyl]-6-[4-[[(2S)-2-hydroxydodecyl]-[(2S)-2-hydroxypropyl]amino]butyl]piperazine-2,5-dione is CCCCCCCCCC[C@@H](O)CN(CCCC[C@@H]1NC(=O)[C@@H](CCCCN(C[C@@H](O)CCCCCCCCCC)C[C@H](C)O)NC1=O)C[C@H](O)CCCCCCCCCC.

What is the InChIKey of (3S,6R)-3-[4-[bis[(2R)-2-hydroxydodecyl]amino]butyl]-6-[4-[[(2S)-2-hydroxydodecyl]-[(2S)-2-hydroxypropyl]amino]butyl]piperazine-2,5-dione?

The InChIKey is AUCLRSVDTAAPGS-JHYUZHDRSA-N. The full InChI is InChI=1S/C51H102N4O6/c1-5-8-11-14-17-20-23-26-33-45(57)41-54(40-44(4)56)38-31-29-36-48-50(60)53-49(51(61)52-48)37-30-32-39-55(42-46(58)34-27-24-21-18-15-12-9-6-2)43-47(59)35-28-25-22-19-16-13-10-7-3/h44-49,56-59H,5-43H2,1-4H3,(H,52,61)(H,53,60)/t44-,45-,46+,47+,48+,49-/m0/s1.

What are the key properties of (3S,6R)-3-[4-[bis[(2R)-2-hydroxydodecyl]amino]butyl]-6-[4-[[(2S)-2-hydroxydodecyl]-[(2S)-2-hydroxypropyl]amino]butyl]piperazine-2,5-dione?

(3S,6R)-3-[4-[bis[(2R)-2-hydroxydodecyl]amino]butyl]-6-[4-[[(2S)-2-hydroxydodecyl]-[(2S)-2-hydroxypropyl]amino]butyl]piperazine-2,5-dione has a molecular weight of 867.40 g/mol, XLogP of 9.97, 45 rotatable bonds, 6 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (3S,6R)-3-[4-[bis[(2R)-2-hydroxydodecyl]amino]butyl]-6-[4-[[(2S)-2-hydroxydodecyl]-[(2S)-2-hydroxypropyl]amino]butyl]piperazine-2,5-dione is sourced from PubChem (CID 118603390), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).