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

C22H44N4O6 — CID 118616215

IUPAC(3R,6S)-3,6-bis[4-[2-hydroxyethyl-[(2R)-2-hydroxypropyl]amino]butyl]piperazine-2,5-dione
SMILESC[C@@H](O)CN(CCO)CCCC[C@@H]1NC(=O)[C@@H](CCCCN(CCO)C[C@@H](C)O)NC1=O
InChIInChI=1S/C22H44N4O6/c1-17(29)15-25(11-13-27)9-5-3-7-19-21(31)24-20(22(32)23-19)8-4-6-10-26(12-14-28)16-18(2)30/h17-20,27-30H,3-16H2,1-2H3,(H,23,32)(H,24,31)/t17-,18-,19-,20+/m1/s1
InChIKeyKLHJNKCEPGZZTN-WTGUMLROSA-N
MW460.62 g/mol
LogP-1.34
Rot. Bonds18

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

(3R,6S)-3,6-bis[4-[2-hydroxyethyl-[(2R)-2-hydroxypropyl]amino]butyl]piperazine-2,5-dione (PubChem CID 118616215) has the molecular formula C22H44N4O6 and a molecular weight of 460.62 g/mol. Its IUPAC name is (3R,6S)-3,6-bis[4-[2-hydroxyethyl-[(2R)-2-hydroxypropyl]amino]butyl]piperazine-2,5-dione.

Molecular Properties

Compound Name(3R,6S)-3,6-bis[4-[2-hydroxyethyl-[(2R)-2-hydroxypropyl]amino]butyl]piperazine-2,5-dione
PubChem CID118616215
Molecular FormulaC22H44N4O6
Molecular Weight460.62 g/mol
Exact Mass460.33
IUPAC Name(3R,6S)-3,6-bis[4-[2-hydroxyethyl-[(2R)-2-hydroxypropyl]amino]butyl]piperazine-2,5-dione
SMILESC[C@@H](O)CN(CCO)CCCC[C@@H]1NC(=O)[C@@H](CCCCN(CCO)C[C@@H](C)O)NC1=O
InChIInChI=1S/C22H44N4O6/c1-17(29)15-25(11-13-27)9-5-3-7-19-21(31)24-20(22(32)23-19)8-4-6-10-26(12-14-28)16-18(2)30/h17-20,27-30H,3-16H2,1-2H3,(H,23,32)(H,24,31)/t17-,18-,19-,20+/m1/s1
InChIKeyKLHJNKCEPGZZTN-WTGUMLROSA-N
XLogP-1.34
TPSA145.60 Ų
H-Bond Donors6
H-Bond Acceptors8
Rotatable Bonds18
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500460.62
LogP ≤ 5-1.34
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (3R,6S)-3,6-bis[4-[2-hydroxyethyl-[(2R)-2-hydroxypropyl]amino]butyl]piperazine-2,5-dione?
The IUPAC name of (3R,6S)-3,6-bis[4-[2-hydroxyethyl-[(2R)-2-hydroxypropyl]amino]butyl]piperazine-2,5-dione (CID 118616215) is (3R,6S)-3,6-bis[4-[2-hydroxyethyl-[(2R)-2-hydroxypropyl]amino]butyl]piperazine-2,5-dione.
What is the SMILES notation for (3R,6S)-3,6-bis[4-[2-hydroxyethyl-[(2R)-2-hydroxypropyl]amino]butyl]piperazine-2,5-dione?
The canonical SMILES for (3R,6S)-3,6-bis[4-[2-hydroxyethyl-[(2R)-2-hydroxypropyl]amino]butyl]piperazine-2,5-dione is C[C@@H](O)CN(CCO)CCCC[C@@H]1NC(=O)[C@@H](CCCCN(CCO)C[C@@H](C)O)NC1=O.
What is the InChIKey of (3R,6S)-3,6-bis[4-[2-hydroxyethyl-[(2R)-2-hydroxypropyl]amino]butyl]piperazine-2,5-dione?
The InChIKey is KLHJNKCEPGZZTN-WTGUMLROSA-N. The full InChI is InChI=1S/C22H44N4O6/c1-17(29)15-25(11-13-27)9-5-3-7-19-21(31)24-20(22(32)23-19)8-4-6-10-26(12-14-28)16-18(2)30/h17-20,27-30H,3-16H2,1-2H3,(H,23,32)(H,24,31)/t17-,18-,19-,20+/m1/s1.
What are the key properties of (3R,6S)-3,6-bis[4-[2-hydroxyethyl-[(2R)-2-hydroxypropyl]amino]butyl]piperazine-2,5-dione?
(3R,6S)-3,6-bis[4-[2-hydroxyethyl-[(2R)-2-hydroxypropyl]amino]butyl]piperazine-2,5-dione has a molecular weight of 460.62 g/mol, XLogP of -1.34, 18 rotatable bonds, 6 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,6S)-3,6-bis[4-[2-hydroxyethyl-[(2R)-2-hydroxypropyl]amino]butyl]piperazine-2,5-dione is sourced from PubChem (CID 118616215), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).