4-[4-[[2-[2-[(4-methyl-(5,6-13C2)1,4-diazinan-1-yl)(113C)methyl](2,3,4,5-13C4,115N)azolidin-1-yl]acetyl](15N)amino](113C)butanoyl(15N)amino](113C)butanoic acid

C20H37N5O4 — CID 129148468

IUPAC4-[4-[[2-[2-[(4-methyl-(5,6-13C2)1,4-diazinan-1-yl)(113C)methyl](2,3,4,5-13C4,115N)azolidin-1-yl]acetyl](15N)amino](113C)butanoyl(15N)amino](113C)butanoic acid
SMILESCN1CCN([13CH2][13CH]2[13CH2][13CH2][13CH2][15N]2CC(=O)[15NH]CCC[13C](=O)[15NH]CCC[13C](=O)O)[13CH2][13CH2]1
InChIInChI=1S/C20H37N5O4/c1-23-11-13-24(14-12-23)15-17-5-4-10-25(17)16-19(27)22-8-2-6-18(26)21-9-3-7-20(28)29/h17H,2-16H2,1H3,(H,21,26)(H,22,27)(H,28,29)/i4+1,5+1,10+1,11+1,13+1,15+1,17+1,18+1,20+1,21+1,22+1,25+1
InChIKeyKKVRBWPRUJGERS-UBNLYYNLSA-N
MW423.46 g/mol
LogP-0.42
Rot. Bonds12

About 4-[4-[[2-[2-[(4-methyl-(5,6-13C2)1,4-diazinan-1-yl)(113C)methyl](2,3,4,5-13C4,115N)azolidin-1-yl]acetyl](15N)amino](113C)butanoyl(15N)amino](113C)butanoic acid

4-[4-[[2-[2-[(4-methyl-(5,6-13C2)1,4-diazinan-1-yl)(113C)methyl](2,3,4,5-13C4,115N)azolidin-1-yl]acetyl](15N)amino](113C)butanoyl(15N)amino](113C)butanoic acid (PubChem CID 129148468) has the molecular formula C20H37N5O4 and a molecular weight of 423.46 g/mol. Its IUPAC name is 4-[4-[[2-[2-[(4-methyl-(5,6-13C2)1,4-diazinan-1-yl)(113C)methyl](2,3,4,5-13C4,115N)azolidin-1-yl]acetyl](15N)amino](113C)butanoyl(15N)amino](113C)butanoic acid.

Molecular Properties

Compound Name4-[4-[[2-[2-[(4-methyl-(5,6-13C2)1,4-diazinan-1-yl)(113C)methyl](2,3,4,5-13C4,115N)azolidin-1-yl]acetyl](15N)amino](113C)butanoyl(15N)amino](113C)butanoic acid
PubChem CID129148468
Molecular FormulaC20H37N5O4
Molecular Weight423.46 g/mol
Exact Mass423.31
IUPAC Name4-[4-[[2-[2-[(4-methyl-(5,6-13C2)1,4-diazinan-1-yl)(113C)methyl](2,3,4,5-13C4,115N)azolidin-1-yl]acetyl](15N)amino](113C)butanoyl(15N)amino](113C)butanoic acid
SMILESCN1CCN([13CH2][13CH]2[13CH2][13CH2][13CH2][15N]2CC(=O)[15NH]CCC[13C](=O)[15NH]CCC[13C](=O)O)[13CH2][13CH2]1
InChIInChI=1S/C20H37N5O4/c1-23-11-13-24(14-12-23)15-17-5-4-10-25(17)16-19(27)22-8-2-6-18(26)21-9-3-7-20(28)29/h17H,2-16H2,1H3,(H,21,26)(H,22,27)(H,28,29)/i4+1,5+1,10+1,11+1,13+1,15+1,17+1,18+1,20+1,21+1,22+1,25+1
InChIKeyKKVRBWPRUJGERS-UBNLYYNLSA-N
XLogP-0.42
TPSA105.22 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.46
LogP ≤ 5-0.42
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 4-[4-[[2-[2-[(4-methyl-(5,6-13C2)1,4-diazinan-1-yl)(113C)methyl](2,3,4,5-13C4,115N)azolidin-1-yl]acetyl](15N)amino](113C)butanoyl(15N)amino](113C)butanoic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-[4-[[2-[2-[(4-methyl-(5,6-13C2)1,4-diazinan-1-yl)(113C)methyl](2,3,4,5-13C4,115N)azolidin-1-yl]acetyl](15N)amino](113C)butanoyl(15N)amino](113C)butanoic acid?
The IUPAC name of 4-[4-[[2-[2-[(4-methyl-(5,6-13C2)1,4-diazinan-1-yl)(113C)methyl](2,3,4,5-13C4,115N)azolidin-1-yl]acetyl](15N)amino](113C)butanoyl(15N)amino](113C)butanoic acid (CID 129148468) is 4-[4-[[2-[2-[(4-methyl-(5,6-13C2)1,4-diazinan-1-yl)(113C)methyl](2,3,4,5-13C4,115N)azolidin-1-yl]acetyl](15N)amino](113C)butanoyl(15N)amino](113C)butanoic acid.
What is the SMILES notation for 4-[4-[[2-[2-[(4-methyl-(5,6-13C2)1,4-diazinan-1-yl)(113C)methyl](2,3,4,5-13C4,115N)azolidin-1-yl]acetyl](15N)amino](113C)butanoyl(15N)amino](113C)butanoic acid?
The canonical SMILES for 4-[4-[[2-[2-[(4-methyl-(5,6-13C2)1,4-diazinan-1-yl)(113C)methyl](2,3,4,5-13C4,115N)azolidin-1-yl]acetyl](15N)amino](113C)butanoyl(15N)amino](113C)butanoic acid is CN1CCN([13CH2][13CH]2[13CH2][13CH2][13CH2][15N]2CC(=O)[15NH]CCC[13C](=O)[15NH]CCC[13C](=O)O)[13CH2][13CH2]1.
What is the InChIKey of 4-[4-[[2-[2-[(4-methyl-(5,6-13C2)1,4-diazinan-1-yl)(113C)methyl](2,3,4,5-13C4,115N)azolidin-1-yl]acetyl](15N)amino](113C)butanoyl(15N)amino](113C)butanoic acid?
The InChIKey is KKVRBWPRUJGERS-UBNLYYNLSA-N. The full InChI is InChI=1S/C20H37N5O4/c1-23-11-13-24(14-12-23)15-17-5-4-10-25(17)16-19(27)22-8-2-6-18(26)21-9-3-7-20(28)29/h17H,2-16H2,1H3,(H,21,26)(H,22,27)(H,28,29)/i4+1,5+1,10+1,11+1,13+1,15+1,17+1,18+1,20+1,21+1,22+1,25+1.
What are the key properties of 4-[4-[[2-[2-[(4-methyl-(5,6-13C2)1,4-diazinan-1-yl)(113C)methyl](2,3,4,5-13C4,115N)azolidin-1-yl]acetyl](15N)amino](113C)butanoyl(15N)amino](113C)butanoic acid?
4-[4-[[2-[2-[(4-methyl-(5,6-13C2)1,4-diazinan-1-yl)(113C)methyl](2,3,4,5-13C4,115N)azolidin-1-yl]acetyl](15N)amino](113C)butanoyl(15N)amino](113C)butanoic acid has a molecular weight of 423.46 g/mol, XLogP of -0.42, 12 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[[2-[2-[(4-methyl-(5,6-13C2)1,4-diazinan-1-yl)(113C)methyl](2,3,4,5-13C4,115N)azolidin-1-yl]acetyl](15N)amino](113C)butanoyl(15N)amino](113C)butanoic acid is sourced from PubChem (CID 129148468), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).