4-[[(2S)-1,5-dihexadecoxy-1,5-dioxopentan-2-yl]amino]-4-oxobutanoate

C41H76NO7- — CID 11955893

IUPAC4-[[(2S)-1,5-dihexadecoxy-1,5-dioxopentan-2-yl]amino]-4-oxobutanoate
SMILESCCCCCCCCCCCCCCCCOC(=O)CC[C@H](NC(=O)CCC(=O)[O-])C(=O)OCCCCCCCCCCCCCCCC
InChIInChI=1S/C41H77NO7/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-35-48-40(46)34-31-37(42-38(43)32-33-39(44)45)41(47)49-36-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h37H,3-36H2,1-2H3,(H,42,43)(H,44,45)/p-1/t37-/m0/s1
InChIKeyWTBOZUQAGVMYTM-QNGWXLTQSA-M
MW695.06 g/mol
LogP9.83
Rot. Bonds38

About 4-[[(2S)-1,5-dihexadecoxy-1,5-dioxopentan-2-yl]amino]-4-oxobutanoate

4-[[(2S)-1,5-dihexadecoxy-1,5-dioxopentan-2-yl]amino]-4-oxobutanoate (PubChem CID 11955893) has the molecular formula C41H76NO7- and a molecular weight of 695.06 g/mol. Its IUPAC name is 4-[[(2S)-1,5-dihexadecoxy-1,5-dioxopentan-2-yl]amino]-4-oxobutanoate.

Molecular Properties

Compound Name4-[[(2S)-1,5-dihexadecoxy-1,5-dioxopentan-2-yl]amino]-4-oxobutanoate
PubChem CID11955893
Molecular FormulaC41H76NO7-
Molecular Weight695.06 g/mol
Exact Mass694.56
IUPAC Name4-[[(2S)-1,5-dihexadecoxy-1,5-dioxopentan-2-yl]amino]-4-oxobutanoate
SMILESCCCCCCCCCCCCCCCCOC(=O)CC[C@H](NC(=O)CCC(=O)[O-])C(=O)OCCCCCCCCCCCCCCCC
InChIInChI=1S/C41H77NO7/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-35-48-40(46)34-31-37(42-38(43)32-33-39(44)45)41(47)49-36-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h37H,3-36H2,1-2H3,(H,42,43)(H,44,45)/p-1/t37-/m0/s1
InChIKeyWTBOZUQAGVMYTM-QNGWXLTQSA-M
XLogP9.83
TPSA121.83 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds38
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500695.06
LogP ≤ 59.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze 4-[[(2S)-1,5-dihexadecoxy-1,5-dioxopentan-2-yl]amino]-4-oxobutanoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

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
5-O-dodecyl 1-O-ethyl (2S)-2-(dodecanoylamino)pentanedioate
CID 155235101
ditetradecyl (2S)-2-(11-hydroxyundecanoylamino)pentanedioate
CID 87843170
bis(10-methylundecyl) (2S)-2-(tetradecanoylamino)pentanedioate
CID 141442579
[6-[(1,5-didodecoxy-1,5-dioxopentan-2-yl)amino]-6-oxohexyl]-trimethylazanium
CID 10794609
dioctadecyl (2S)-2-[[2-(1-adamantyl)acetyl]amino]pentanedioate
CID 101013792
(2S)-5-hexadecoxy-5-oxo-2-(tridecanoylamino)pentanoic acid
CID 174701519
(2S)-5-oxo-2-(tetradecanoylamino)-5-tetradecoxypentanoic acid
CID 174701510
(2S)-2-(dodecanoylamino)-5-hexadecoxy-5-oxopentanoic acid
CID 174688608

Frequently Asked Questions

What is the IUPAC name of 4-[[(2S)-1,5-dihexadecoxy-1,5-dioxopentan-2-yl]amino]-4-oxobutanoate?
The IUPAC name of 4-[[(2S)-1,5-dihexadecoxy-1,5-dioxopentan-2-yl]amino]-4-oxobutanoate (CID 11955893) is 4-[[(2S)-1,5-dihexadecoxy-1,5-dioxopentan-2-yl]amino]-4-oxobutanoate.
What is the SMILES notation for 4-[[(2S)-1,5-dihexadecoxy-1,5-dioxopentan-2-yl]amino]-4-oxobutanoate?
The canonical SMILES for 4-[[(2S)-1,5-dihexadecoxy-1,5-dioxopentan-2-yl]amino]-4-oxobutanoate is CCCCCCCCCCCCCCCCOC(=O)CC[C@H](NC(=O)CCC(=O)[O-])C(=O)OCCCCCCCCCCCCCCCC.
What is the InChIKey of 4-[[(2S)-1,5-dihexadecoxy-1,5-dioxopentan-2-yl]amino]-4-oxobutanoate?
The InChIKey is WTBOZUQAGVMYTM-QNGWXLTQSA-M. The full InChI is InChI=1S/C41H77NO7/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-35-48-40(46)34-31-37(42-38(43)32-33-39(44)45)41(47)49-36-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h37H,3-36H2,1-2H3,(H,42,43)(H,44,45)/p-1/t37-/m0/s1.
What are the key properties of 4-[[(2S)-1,5-dihexadecoxy-1,5-dioxopentan-2-yl]amino]-4-oxobutanoate?
4-[[(2S)-1,5-dihexadecoxy-1,5-dioxopentan-2-yl]amino]-4-oxobutanoate has a molecular weight of 695.06 g/mol, XLogP of 9.83, 38 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[(2S)-1,5-dihexadecoxy-1,5-dioxopentan-2-yl]amino]-4-oxobutanoate is sourced from PubChem (CID 11955893), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).