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

C24H48N4O6 — CID 118606202

IUPAC(3S,6S)-3,6-bis[4-[bis[(2S)-2-hydroxypropyl]amino]butyl]piperazine-2,5-dione
SMILESC[C@H](O)CN(CCCC[C@@H]1NC(=O)[C@H](CCCCN(C[C@H](C)O)C[C@H](C)O)NC1=O)C[C@H](C)O
InChIInChI=1S/C24H48N4O6/c1-17(29)13-27(14-18(2)30)11-7-5-9-21-23(33)26-22(24(34)25-21)10-6-8-12-28(15-19(3)31)16-20(4)32/h17-22,29-32H,5-16H2,1-4H3,(H,25,34)(H,26,33)/t17-,18-,19-,20-,21-,22-/m0/s1
InChIKeyNBQIIFXTOFYAHN-WLNPFYQQSA-N
MW488.67 g/mol
LogP-0.56
Rot. Bonds18

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

(3S,6S)-3,6-bis[4-[bis[(2S)-2-hydroxypropyl]amino]butyl]piperazine-2,5-dione (PubChem CID 118606202) has the molecular formula C24H48N4O6 and a molecular weight of 488.67 g/mol. Its IUPAC name is (3S,6S)-3,6-bis[4-[bis[(2S)-2-hydroxypropyl]amino]butyl]piperazine-2,5-dione.

Molecular Properties

Compound Name(3S,6S)-3,6-bis[4-[bis[(2S)-2-hydroxypropyl]amino]butyl]piperazine-2,5-dione
PubChem CID118606202
Molecular FormulaC24H48N4O6
Molecular Weight488.67 g/mol
Exact Mass488.36
IUPAC Name(3S,6S)-3,6-bis[4-[bis[(2S)-2-hydroxypropyl]amino]butyl]piperazine-2,5-dione
SMILESC[C@H](O)CN(CCCC[C@@H]1NC(=O)[C@H](CCCCN(C[C@H](C)O)C[C@H](C)O)NC1=O)C[C@H](C)O
InChIInChI=1S/C24H48N4O6/c1-17(29)13-27(14-18(2)30)11-7-5-9-21-23(33)26-22(24(34)25-21)10-6-8-12-28(15-19(3)31)16-20(4)32/h17-22,29-32H,5-16H2,1-4H3,(H,25,34)(H,26,33)/t17-,18-,19-,20-,21-,22-/m0/s1
InChIKeyNBQIIFXTOFYAHN-WLNPFYQQSA-N
XLogP-0.56
TPSA145.60 Ų
H-Bond Donors6
H-Bond Acceptors8
Rotatable Bonds18
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500488.67
LogP ≤ 5-0.56
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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Related Compounds

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CID 118597477
CID 118597477
CID 45254013
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CID 66575099
CID 66575099
CID 112499917
CID 112499917
CID 163184832
CID 163184832
CID 165618832
CID 165618832
CID 165618834
CID 165618834
CID 164668828
CID 164668828
CID 171396706
CID 171396706
CID 103796482
CID 103796482

Frequently Asked Questions

What is the IUPAC name of (3S,6S)-3,6-bis[4-[bis[(2S)-2-hydroxypropyl]amino]butyl]piperazine-2,5-dione?
The IUPAC name of (3S,6S)-3,6-bis[4-[bis[(2S)-2-hydroxypropyl]amino]butyl]piperazine-2,5-dione (CID 118606202) is (3S,6S)-3,6-bis[4-[bis[(2S)-2-hydroxypropyl]amino]butyl]piperazine-2,5-dione.
What is the SMILES notation for (3S,6S)-3,6-bis[4-[bis[(2S)-2-hydroxypropyl]amino]butyl]piperazine-2,5-dione?
The canonical SMILES for (3S,6S)-3,6-bis[4-[bis[(2S)-2-hydroxypropyl]amino]butyl]piperazine-2,5-dione is C[C@H](O)CN(CCCC[C@@H]1NC(=O)[C@H](CCCCN(C[C@H](C)O)C[C@H](C)O)NC1=O)C[C@H](C)O.
What is the InChIKey of (3S,6S)-3,6-bis[4-[bis[(2S)-2-hydroxypropyl]amino]butyl]piperazine-2,5-dione?
The InChIKey is NBQIIFXTOFYAHN-WLNPFYQQSA-N. The full InChI is InChI=1S/C24H48N4O6/c1-17(29)13-27(14-18(2)30)11-7-5-9-21-23(33)26-22(24(34)25-21)10-6-8-12-28(15-19(3)31)16-20(4)32/h17-22,29-32H,5-16H2,1-4H3,(H,25,34)(H,26,33)/t17-,18-,19-,20-,21-,22-/m0/s1.
What are the key properties of (3S,6S)-3,6-bis[4-[bis[(2S)-2-hydroxypropyl]amino]butyl]piperazine-2,5-dione?
(3S,6S)-3,6-bis[4-[bis[(2S)-2-hydroxypropyl]amino]butyl]piperazine-2,5-dione has a molecular weight of 488.67 g/mol, XLogP of -0.56, 18 rotatable bonds, 6 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,6S)-3,6-bis[4-[bis[(2S)-2-hydroxypropyl]amino]butyl]piperazine-2,5-dione is sourced from PubChem (CID 118606202), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).