6-[3-[2-aminoethyl-[2-(5-methyl-2,4-dioxopyrimidin-1-yl)acetyl]amino]propanoylamino]hexanoic acid

C18H29N5O6 — CID 23225826

IUPAC6-[3-[2-aminoethyl-[2-(5-methyl-2,4-dioxopyrimidin-1-yl)acetyl]amino]propanoylamino]hexanoic acid
SMILESCc1cn(CC(=O)N(CCN)CCC(=O)NCCCCCC(=O)O)c(=O)[nH]c1=O
InChIInChI=1S/C18H29N5O6/c1-13-11-23(18(29)21-17(13)28)12-15(25)22(10-7-19)9-6-14(24)20-8-4-2-3-5-16(26)27/h11H,2-10,12,19H2,1H3,(H,20,24)(H,26,27)(H,21,28,29)
InChIKeyOSFBIGWDRXCQIH-UHFFFAOYSA-N
MW411.46 g/mol
LogP-1.22
Rot. Bonds13

About 6-[3-[2-aminoethyl-[2-(5-methyl-2,4-dioxopyrimidin-1-yl)acetyl]amino]propanoylamino]hexanoic acid

6-[3-[2-aminoethyl-[2-(5-methyl-2,4-dioxopyrimidin-1-yl)acetyl]amino]propanoylamino]hexanoic acid (PubChem CID 23225826) has the molecular formula C18H29N5O6 and a molecular weight of 411.46 g/mol. Its IUPAC name is 6-[3-[2-aminoethyl-[2-(5-methyl-2,4-dioxopyrimidin-1-yl)acetyl]amino]propanoylamino]hexanoic acid.

Molecular Properties

Compound Name6-[3-[2-aminoethyl-[2-(5-methyl-2,4-dioxopyrimidin-1-yl)acetyl]amino]propanoylamino]hexanoic acid
PubChem CID23225826
Molecular FormulaC18H29N5O6
Molecular Weight411.46 g/mol
Exact Mass411.21
IUPAC Name6-[3-[2-aminoethyl-[2-(5-methyl-2,4-dioxopyrimidin-1-yl)acetyl]amino]propanoylamino]hexanoic acid
SMILESCc1cn(CC(=O)N(CCN)CCC(=O)NCCCCCC(=O)O)c(=O)[nH]c1=O
InChIInChI=1S/C18H29N5O6/c1-13-11-23(18(29)21-17(13)28)12-15(25)22(10-7-19)9-6-14(24)20-8-4-2-3-5-16(26)27/h11H,2-10,12,19H2,1H3,(H,20,24)(H,26,27)(H,21,28,29)
InChIKeyOSFBIGWDRXCQIH-UHFFFAOYSA-N
XLogP-1.22
TPSA167.59 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds13
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.46
LogP ≤ 5-1.22
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze 6-[3-[2-aminoethyl-[2-(5-methyl-2,4-dioxopyrimidin-1-yl)acetyl]amino]propanoylamino]hexanoic acid with MolForge

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Related Compounds

(S)-6-amino-2-((S)-2-(2-(2,4-dioxo-3,4-dihydropyrimidin-1(2H)-yl)acetamido)propanamido)hexanoic acid
CID 44413657
2-[[2-(5-Methyl-2,4-dioxo-pyrimidin-1-yl)acetyl]-[2-(octadecanoylamino)ethyl]amino]acetic acid
CID 12184775
2-Aminoethyllysine-carbonylmethylene-thymine
CID 5289433
6-(5-Methyl-2,4-dioxopyrimidin-1-yl)hexanoic acid
CID 65563145
(2S)-2-amino-6-(5-methyl-2,4-dioxopyrimidin-1-yl)hexanoic acid
CID 15518557
2-Amino-6-(5-methyl-2,4-dioxopyrimidin-1-yl)hexanoic acid
CID 21588566
(2S)-5-amino-2-[[2-(5-methyl-2,4-dioxopyrimidin-1-yl)acetyl]amino]pentanoic acid
CID 23241588
6-[(2,4-dioxo-1H-pyrimidine-5-carbonyl)amino]hexanoic acid
CID 28773268
6-[[2-(3-Methyl-2,4-dioxopyrimidin-1-yl)acetyl]amino]hexanoic acid
CID 43352930
6-[[2-(2,4-Dioxopyrimidin-1-yl)acetyl]amino]hexanoic acid
CID 43352934
2-[(2,4-dioxo-1H-pyrimidine-5-carbonyl)amino]hexanoic acid
CID 43469900
2-[[2-(5-Methyl-2,4-dioxopyrimidin-1-yl)acetyl]amino]dodecanoic acid
CID 46217831

Frequently Asked Questions

What is the IUPAC name of 6-[3-[2-aminoethyl-[2-(5-methyl-2,4-dioxopyrimidin-1-yl)acetyl]amino]propanoylamino]hexanoic acid?
The IUPAC name of 6-[3-[2-aminoethyl-[2-(5-methyl-2,4-dioxopyrimidin-1-yl)acetyl]amino]propanoylamino]hexanoic acid (CID 23225826) is 6-[3-[2-aminoethyl-[2-(5-methyl-2,4-dioxopyrimidin-1-yl)acetyl]amino]propanoylamino]hexanoic acid.
What is the SMILES notation for 6-[3-[2-aminoethyl-[2-(5-methyl-2,4-dioxopyrimidin-1-yl)acetyl]amino]propanoylamino]hexanoic acid?
The canonical SMILES for 6-[3-[2-aminoethyl-[2-(5-methyl-2,4-dioxopyrimidin-1-yl)acetyl]amino]propanoylamino]hexanoic acid is Cc1cn(CC(=O)N(CCN)CCC(=O)NCCCCCC(=O)O)c(=O)[nH]c1=O.
What is the InChIKey of 6-[3-[2-aminoethyl-[2-(5-methyl-2,4-dioxopyrimidin-1-yl)acetyl]amino]propanoylamino]hexanoic acid?
The InChIKey is OSFBIGWDRXCQIH-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H29N5O6/c1-13-11-23(18(29)21-17(13)28)12-15(25)22(10-7-19)9-6-14(24)20-8-4-2-3-5-16(26)27/h11H,2-10,12,19H2,1H3,(H,20,24)(H,26,27)(H,21,28,29).
What are the key properties of 6-[3-[2-aminoethyl-[2-(5-methyl-2,4-dioxopyrimidin-1-yl)acetyl]amino]propanoylamino]hexanoic acid?
6-[3-[2-aminoethyl-[2-(5-methyl-2,4-dioxopyrimidin-1-yl)acetyl]amino]propanoylamino]hexanoic acid has a molecular weight of 411.46 g/mol, XLogP of -1.22, 13 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[3-[2-aminoethyl-[2-(5-methyl-2,4-dioxopyrimidin-1-yl)acetyl]amino]propanoylamino]hexanoic acid is sourced from PubChem (CID 23225826), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).