(2,5-dioxopyrrolidin-1-yl) (2S)-2-amino-6-[bis[(2R)-2-hydroxydodecyl]amino]hexanoate

C34H65N3O6 — CID 118603451

IUPAC(2,5-dioxopyrrolidin-1-yl) (2S)-2-amino-6-[bis[(2R)-2-hydroxydodecyl]amino]hexanoate
SMILESCCCCCCCCCC[C@@H](O)CN(CCCC[C@H](N)C(=O)ON1C(=O)CCC1=O)C[C@H](O)CCCCCCCCCC
InChIInChI=1S/C34H65N3O6/c1-3-5-7-9-11-13-15-17-21-29(38)27-36(28-30(39)22-18-16-14-12-10-8-6-4-2)26-20-19-23-31(35)34(42)43-37-32(40)24-25-33(37)41/h29-31,38-39H,3-28,35H2,1-2H3/t29-,30-,31+/m1/s1
InChIKeyGNUABXFILFVRQA-OLUZHXLYSA-N
MW611.91 g/mol
LogP6.18
Rot. Bonds29

About (2,5-dioxopyrrolidin-1-yl) (2S)-2-amino-6-[bis[(2R)-2-hydroxydodecyl]amino]hexanoate

(2,5-dioxopyrrolidin-1-yl) (2S)-2-amino-6-[bis[(2R)-2-hydroxydodecyl]amino]hexanoate (PubChem CID 118603451) has the molecular formula C34H65N3O6 and a molecular weight of 611.91 g/mol. Its IUPAC name is (2,5-dioxopyrrolidin-1-yl) (2S)-2-amino-6-[bis[(2R)-2-hydroxydodecyl]amino]hexanoate.

Molecular Properties

Compound Name(2,5-dioxopyrrolidin-1-yl) (2S)-2-amino-6-[bis[(2R)-2-hydroxydodecyl]amino]hexanoate
PubChem CID118603451
Molecular FormulaC34H65N3O6
Molecular Weight611.91 g/mol
Exact Mass611.49
IUPAC Name(2,5-dioxopyrrolidin-1-yl) (2S)-2-amino-6-[bis[(2R)-2-hydroxydodecyl]amino]hexanoate
SMILESCCCCCCCCCC[C@@H](O)CN(CCCC[C@H](N)C(=O)ON1C(=O)CCC1=O)C[C@H](O)CCCCCCCCCC
InChIInChI=1S/C34H65N3O6/c1-3-5-7-9-11-13-15-17-21-29(38)27-36(28-30(39)22-18-16-14-12-10-8-6-4-2)26-20-19-23-31(35)34(42)43-37-32(40)24-25-33(37)41/h29-31,38-39H,3-28,35H2,1-2H3/t29-,30-,31+/m1/s1
InChIKeyGNUABXFILFVRQA-OLUZHXLYSA-N
XLogP6.18
TPSA133.40 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds29
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500611.91
LogP ≤ 56.18
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

(3R,6R)-3,6-bis[4-[bis[(2R)-2-hydroxydodecyl]amino]butyl]piperazine-2,5-dione;(2,5-dioxopyrrolidin-1-yl) (2R)-2-amino-6-[bis[(2R)-2-hydroxydodecyl]amino]hexanoate
CID 158717969
2-amino-6-[bis[(2R)-2-hydroxydodecyl]amino]hexanoic acid
CID 154597375
ethane;1-[[(2R)-2-hydroxydodecyl]-pentylamino]dodecan-2-ol
CID 144985798
(2,5-dioxopyrrolidin-1-yl) 2-propylheptanoate
CID 166769145
1-[2-hydroxyoctadecyl(4-sulfanylbutyl)amino]octadecan-2-ol
CID 162693436
methyl 6-[bis[(2R)-2-hydroxydodecyl]amino]-2-methoxyhexanoate
CID 118548562
(2,5-dioxopyrrolidin-1-yl) 2-acetyloxyhexadecanoate
CID 72989073
ethyl 4-[bis(2-hydroxydecyl)amino]butanoate
CID 169005673
(2,5-dioxopyrrolidin-1-yl) 2-acetylsulfanylhexadecanoate
CID 89263490
1-[4-hydroxybutyl(2-hydroxydodecyl)amino]dodecan-2-ol
CID 171428816
bis[6-[bis(2-hydroxydecyl)amino]hexyl] 3-hydroxy-3-methylpentanedioate
CID 171814650
1-(dibutylamino)undecan-2-ol
CID 101275149

Frequently Asked Questions

What is the IUPAC name of (2,5-dioxopyrrolidin-1-yl) (2S)-2-amino-6-[bis[(2R)-2-hydroxydodecyl]amino]hexanoate?
The IUPAC name of (2,5-dioxopyrrolidin-1-yl) (2S)-2-amino-6-[bis[(2R)-2-hydroxydodecyl]amino]hexanoate (CID 118603451) is (2,5-dioxopyrrolidin-1-yl) (2S)-2-amino-6-[bis[(2R)-2-hydroxydodecyl]amino]hexanoate.
What is the SMILES notation for (2,5-dioxopyrrolidin-1-yl) (2S)-2-amino-6-[bis[(2R)-2-hydroxydodecyl]amino]hexanoate?
The canonical SMILES for (2,5-dioxopyrrolidin-1-yl) (2S)-2-amino-6-[bis[(2R)-2-hydroxydodecyl]amino]hexanoate is CCCCCCCCCC[C@@H](O)CN(CCCC[C@H](N)C(=O)ON1C(=O)CCC1=O)C[C@H](O)CCCCCCCCCC.
What is the InChIKey of (2,5-dioxopyrrolidin-1-yl) (2S)-2-amino-6-[bis[(2R)-2-hydroxydodecyl]amino]hexanoate?
The InChIKey is GNUABXFILFVRQA-OLUZHXLYSA-N. The full InChI is InChI=1S/C34H65N3O6/c1-3-5-7-9-11-13-15-17-21-29(38)27-36(28-30(39)22-18-16-14-12-10-8-6-4-2)26-20-19-23-31(35)34(42)43-37-32(40)24-25-33(37)41/h29-31,38-39H,3-28,35H2,1-2H3/t29-,30-,31+/m1/s1.
What are the key properties of (2,5-dioxopyrrolidin-1-yl) (2S)-2-amino-6-[bis[(2R)-2-hydroxydodecyl]amino]hexanoate?
(2,5-dioxopyrrolidin-1-yl) (2S)-2-amino-6-[bis[(2R)-2-hydroxydodecyl]amino]hexanoate has a molecular weight of 611.91 g/mol, XLogP of 6.18, 29 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2,5-dioxopyrrolidin-1-yl) (2S)-2-amino-6-[bis[(2R)-2-hydroxydodecyl]amino]hexanoate is sourced from PubChem (CID 118603451), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).