bis(dibutylamino) (2R)-2-(dodecanoylamino)pentanedioate

C33H65N3O5 — CID 87660372

IUPACbis(dibutylamino) (2R)-2-(dodecanoylamino)pentanedioate
SMILESCCCCCCCCCCCC(=O)N[C@H](CCC(=O)ON(CCCC)CCCC)C(=O)ON(CCCC)CCCC
InChIInChI=1S/C33H65N3O5/c1-6-11-16-17-18-19-20-21-22-23-31(37)34-30(33(39)41-36(28-14-9-4)29-15-10-5)24-25-32(38)40-35(26-12-7-2)27-13-8-3/h30H,6-29H2,1-5H3,(H,34,37)/t30-/m1/s1
InChIKeyFESQUTYAEIDCQX-SSEXGKCCSA-N
MW583.90 g/mol
LogP7.89
Rot. Bonds29

About bis(dibutylamino) (2R)-2-(dodecanoylamino)pentanedioate

bis(dibutylamino) (2R)-2-(dodecanoylamino)pentanedioate (PubChem CID 87660372) has the molecular formula C33H65N3O5 and a molecular weight of 583.90 g/mol. Its IUPAC name is bis(dibutylamino) (2R)-2-(dodecanoylamino)pentanedioate.

Molecular Properties

Compound Namebis(dibutylamino) (2R)-2-(dodecanoylamino)pentanedioate
PubChem CID87660372
Molecular FormulaC33H65N3O5
Molecular Weight583.90 g/mol
Exact Mass583.49
IUPAC Namebis(dibutylamino) (2R)-2-(dodecanoylamino)pentanedioate
SMILESCCCCCCCCCCCC(=O)N[C@H](CCC(=O)ON(CCCC)CCCC)C(=O)ON(CCCC)CCCC
InChIInChI=1S/C33H65N3O5/c1-6-11-16-17-18-19-20-21-22-23-31(37)34-30(33(39)41-36(28-14-9-4)29-15-10-5)24-25-32(38)40-35(26-12-7-2)27-13-8-3/h30H,6-29H2,1-5H3,(H,34,37)/t30-/m1/s1
InChIKeyFESQUTYAEIDCQX-SSEXGKCCSA-N
XLogP7.89
TPSA88.18 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds29
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500583.90
LogP ≤ 57.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

dimethyl 2-(hexadecanoylamino)pentanedioate
CID 23539986
didodecyl (2R)-2-(dodecanoylamino)pentanedioate
CID 174640735
dihexyl (2S)-2-(dodecanoylamino)pentanedioate
CID 151089863
1-O-dodecyl 5-O-octyl (2S)-2-(dodecanoylamino)pentanedioate
CID 90901677
dioctyl (2S)-2-(dodecanoylamino)pentanedioate
CID 54110380
diethyl 2-[[10-[(1,5-diethoxy-1,5-dioxopentan-2-yl)amino]-10-oxodecanoyl]amino]pentanedioate
CID 3104562
diethyl (2S)-2-[[9-[[(2R)-1,5-diethoxy-1,5-dioxopentan-2-yl]amino]-9-oxononanoyl]amino]pentanedioate
CID 92532578
5-O-dodecyl 1-O-ethyl (2S)-2-(dodecanoylamino)pentanedioate
CID 155235101
dihexadecan-7-yl (2S)-2-(dodecanoylamino)pentanedioate
CID 166163644
(dibutylamino) 2-(dodecanoylamino)acetate
CID 87640698
(2S)-5-hexadecoxy-5-oxo-2-(tridecanoylamino)pentanoic acid
CID 174701519
(2S)-2-(dodecanoylamino)-5-hexadecoxy-5-oxopentanoic acid
CID 174688608

Frequently Asked Questions

What is the IUPAC name of bis(dibutylamino) (2R)-2-(dodecanoylamino)pentanedioate?
The IUPAC name of bis(dibutylamino) (2R)-2-(dodecanoylamino)pentanedioate (CID 87660372) is bis(dibutylamino) (2R)-2-(dodecanoylamino)pentanedioate.
What is the SMILES notation for bis(dibutylamino) (2R)-2-(dodecanoylamino)pentanedioate?
The canonical SMILES for bis(dibutylamino) (2R)-2-(dodecanoylamino)pentanedioate is CCCCCCCCCCCC(=O)N[C@H](CCC(=O)ON(CCCC)CCCC)C(=O)ON(CCCC)CCCC.
What is the InChIKey of bis(dibutylamino) (2R)-2-(dodecanoylamino)pentanedioate?
The InChIKey is FESQUTYAEIDCQX-SSEXGKCCSA-N. The full InChI is InChI=1S/C33H65N3O5/c1-6-11-16-17-18-19-20-21-22-23-31(37)34-30(33(39)41-36(28-14-9-4)29-15-10-5)24-25-32(38)40-35(26-12-7-2)27-13-8-3/h30H,6-29H2,1-5H3,(H,34,37)/t30-/m1/s1.
What are the key properties of bis(dibutylamino) (2R)-2-(dodecanoylamino)pentanedioate?
bis(dibutylamino) (2R)-2-(dodecanoylamino)pentanedioate has a molecular weight of 583.90 g/mol, XLogP of 7.89, 29 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for bis(dibutylamino) (2R)-2-(dodecanoylamino)pentanedioate is sourced from PubChem (CID 87660372), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).