5-[[(2S)-1,5-bis(dodecylamino)-1,5-dioxopentan-2-yl]amino]-3-methyl-5-oxopentanoic acid

C35H67N3O5 — CID 10698964

IUPAC5-[[(2S)-1,5-bis(dodecylamino)-1,5-dioxopentan-2-yl]amino]-3-methyl-5-oxopentanoic acid
SMILESCCCCCCCCCCCCNC(=O)CC[C@H](NC(=O)CC(C)CC(=O)O)C(=O)NCCCCCCCCCCCC
InChIInChI=1S/C35H67N3O5/c1-4-6-8-10-12-14-16-18-20-22-26-36-32(39)25-24-31(38-33(40)28-30(3)29-34(41)42)35(43)37-27-23-21-19-17-15-13-11-9-7-5-2/h30-31H,4-29H2,1-3H3,(H,36,39)(H,37,43)(H,38,40)(H,41,42)/t30?,31-/m0/s1
InChIKeyFOLDTLQYILDJNP-FLDQDSGZSA-N
MW609.94 g/mol
LogP7.83
Rot. Bonds31

About 5-[[(2S)-1,5-bis(dodecylamino)-1,5-dioxopentan-2-yl]amino]-3-methyl-5-oxopentanoic acid

5-[[(2S)-1,5-bis(dodecylamino)-1,5-dioxopentan-2-yl]amino]-3-methyl-5-oxopentanoic acid (PubChem CID 10698964) has the molecular formula C35H67N3O5 and a molecular weight of 609.94 g/mol. Its IUPAC name is 5-[[(2S)-1,5-bis(dodecylamino)-1,5-dioxopentan-2-yl]amino]-3-methyl-5-oxopentanoic acid.

Molecular Properties

Compound Name5-[[(2S)-1,5-bis(dodecylamino)-1,5-dioxopentan-2-yl]amino]-3-methyl-5-oxopentanoic acid
PubChem CID10698964
Molecular FormulaC35H67N3O5
Molecular Weight609.94 g/mol
Exact Mass609.51
IUPAC Name5-[[(2S)-1,5-bis(dodecylamino)-1,5-dioxopentan-2-yl]amino]-3-methyl-5-oxopentanoic acid
SMILESCCCCCCCCCCCCNC(=O)CC[C@H](NC(=O)CC(C)CC(=O)O)C(=O)NCCCCCCCCCCCC
InChIInChI=1S/C35H67N3O5/c1-4-6-8-10-12-14-16-18-20-22-26-36-32(39)25-24-31(38-33(40)28-30(3)29-34(41)42)35(43)37-27-23-21-19-17-15-13-11-9-7-5-2/h30-31H,4-29H2,1-3H3,(H,36,39)(H,37,43)(H,38,40)(H,41,42)/t30?,31-/m0/s1
InChIKeyFOLDTLQYILDJNP-FLDQDSGZSA-N
XLogP7.83
TPSA124.60 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds31
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500609.94
LogP ≤ 57.83
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 5-[[(2S)-1,5-bis(dodecylamino)-1,5-dioxopentan-2-yl]amino]-3-methyl-5-oxopentanoic acid with MolForge

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Launch Full Analysis

Related Compounds

(2S)-2-(dodecanoylamino)-N,N'-dioctylpentanediamide
CID 71380986
(2S)-2-(hexanoylamino)-N,N'-dioctadecylpentanediamide
CID 71380985
(2S)-N,N'-dibutyl-2-(octanoylamino)pentanediamide
CID 71362769
(4S)-4-(dodecanoylamino)-5-(dodecylamino)-5-oxopentanoic acid
CID 71347197
5-[[(2R)-1,5-bis(dodecylamino)-1,5-dioxopentan-2-yl]amino]-3-ethyl-3-methyl-5-oxopentanoic acid
CID 10579953
4-amino-5-[[1,5-bis(dodecylamino)-1,5-dioxopentan-2-yl]amino]-5-oxopentanoic acid
CID 59935089
22-[[1-carboxy-4-(heptylamino)-4-oxobutyl]amino]-22-oxodocosanoic acid
CID 178049732
18-[[1-carboxy-4-[[4-[[1-carboxy-4-oxo-4-[[4-oxo-4-(pentylamino)butyl]amino]butyl]amino]-4-oxobutyl]amino]-4-oxobutyl]amino]-18-oxooctadecanoic acid
CID 123821291
5-[6-(dodecanoylamino)hexylamino]-5-oxo-4-(propan-2-ylamino)pentanoic acid
CID 174243666
(2S)-2-[(2-aminoacetyl)amino]-N,N'-dibutylpentanediamide
CID 177434550
5-[[4-carboxy-1-[6-(dodecanoylamino)hexylamino]-1-oxobutan-2-yl]amino]-5-oxo-4-(propylamino)pentanoic acid
CID 166081969
N-[6-[2-(butanoylamino)ethylamino]-5-(octanoylamino)-6-oxohexyl]octanamide
CID 129160890

Frequently Asked Questions

What is the IUPAC name of 5-[[(2S)-1,5-bis(dodecylamino)-1,5-dioxopentan-2-yl]amino]-3-methyl-5-oxopentanoic acid?
The IUPAC name of 5-[[(2S)-1,5-bis(dodecylamino)-1,5-dioxopentan-2-yl]amino]-3-methyl-5-oxopentanoic acid (CID 10698964) is 5-[[(2S)-1,5-bis(dodecylamino)-1,5-dioxopentan-2-yl]amino]-3-methyl-5-oxopentanoic acid.
What is the SMILES notation for 5-[[(2S)-1,5-bis(dodecylamino)-1,5-dioxopentan-2-yl]amino]-3-methyl-5-oxopentanoic acid?
The canonical SMILES for 5-[[(2S)-1,5-bis(dodecylamino)-1,5-dioxopentan-2-yl]amino]-3-methyl-5-oxopentanoic acid is CCCCCCCCCCCCNC(=O)CC[C@H](NC(=O)CC(C)CC(=O)O)C(=O)NCCCCCCCCCCCC.
What is the InChIKey of 5-[[(2S)-1,5-bis(dodecylamino)-1,5-dioxopentan-2-yl]amino]-3-methyl-5-oxopentanoic acid?
The InChIKey is FOLDTLQYILDJNP-FLDQDSGZSA-N. The full InChI is InChI=1S/C35H67N3O5/c1-4-6-8-10-12-14-16-18-20-22-26-36-32(39)25-24-31(38-33(40)28-30(3)29-34(41)42)35(43)37-27-23-21-19-17-15-13-11-9-7-5-2/h30-31H,4-29H2,1-3H3,(H,36,39)(H,37,43)(H,38,40)(H,41,42)/t30?,31-/m0/s1.
What are the key properties of 5-[[(2S)-1,5-bis(dodecylamino)-1,5-dioxopentan-2-yl]amino]-3-methyl-5-oxopentanoic acid?
5-[[(2S)-1,5-bis(dodecylamino)-1,5-dioxopentan-2-yl]amino]-3-methyl-5-oxopentanoic acid has a molecular weight of 609.94 g/mol, XLogP of 7.83, 31 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[(2S)-1,5-bis(dodecylamino)-1,5-dioxopentan-2-yl]amino]-3-methyl-5-oxopentanoic acid is sourced from PubChem (CID 10698964), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).