4-[3-[3-[[2-[2-[(4-methyl-(1,4-15N2)1,4-diazinan-1-yl)methyl](115N)azolidin-1-yl]acetyl]amino](1,2,3-13C3)propanoylamino](1,2,3-13C3)propanoylamino](1,2,3,4-13C4)butanoic acid

C22H40N6O5 — CID 129148354

IUPAC4-[3-[3-[[2-[2-[(4-methyl-(1,4-15N2)1,4-diazinan-1-yl)methyl](115N)azolidin-1-yl]acetyl]amino](1,2,3-13C3)propanoylamino](1,2,3-13C3)propanoylamino](1,2,3,4-13C4)butanoic acid
SMILESC[15N]1CC[15N](CC2CCC[15N]2C[13C](=O)N[13CH2][13CH2][13C](=O)N[13CH2][13CH2][13C](=O)N[13CH2][13CH2][13CH2][13C](=O)O)CC1
InChIInChI=1S/C22H40N6O5/c1-26-12-14-27(15-13-26)16-18-4-3-11-28(18)17-21(31)25-10-7-20(30)24-9-6-19(29)23-8-2-5-22(32)33/h18H,2-17H2,1H3,(H,23,29)(H,24,30)(H,25,31)(H,32,33)/i2+1,5+1,6+1,7+1,8+1,9+1,10+1,19+1,20+1,21+1,22+1,26+1,27+1,28+1
InChIKeyUEQQHPISJSRXDJ-KXFGGRSSSA-N
MW482.49 g/mol
LogP-1.31
Rot. Bonds14

About 4-[3-[3-[[2-[2-[(4-methyl-(1,4-15N2)1,4-diazinan-1-yl)methyl](115N)azolidin-1-yl]acetyl]amino](1,2,3-13C3)propanoylamino](1,2,3-13C3)propanoylamino](1,2,3,4-13C4)butanoic acid

4-[3-[3-[[2-[2-[(4-methyl-(1,4-15N2)1,4-diazinan-1-yl)methyl](115N)azolidin-1-yl]acetyl]amino](1,2,3-13C3)propanoylamino](1,2,3-13C3)propanoylamino](1,2,3,4-13C4)butanoic acid (PubChem CID 129148354) has the molecular formula C22H40N6O5 and a molecular weight of 482.49 g/mol. Its IUPAC name is 4-[3-[3-[[2-[2-[(4-methyl-(1,4-15N2)1,4-diazinan-1-yl)methyl](115N)azolidin-1-yl]acetyl]amino](1,2,3-13C3)propanoylamino](1,2,3-13C3)propanoylamino](1,2,3,4-13C4)butanoic acid.

Molecular Properties

Compound Name4-[3-[3-[[2-[2-[(4-methyl-(1,4-15N2)1,4-diazinan-1-yl)methyl](115N)azolidin-1-yl]acetyl]amino](1,2,3-13C3)propanoylamino](1,2,3-13C3)propanoylamino](1,2,3,4-13C4)butanoic acid
PubChem CID129148354
Molecular FormulaC22H40N6O5
Molecular Weight482.49 g/mol
Exact Mass482.33
IUPAC Name4-[3-[3-[[2-[2-[(4-methyl-(1,4-15N2)1,4-diazinan-1-yl)methyl](115N)azolidin-1-yl]acetyl]amino](1,2,3-13C3)propanoylamino](1,2,3-13C3)propanoylamino](1,2,3,4-13C4)butanoic acid
SMILESC[15N]1CC[15N](CC2CCC[15N]2C[13C](=O)N[13CH2][13CH2][13C](=O)N[13CH2][13CH2][13C](=O)N[13CH2][13CH2][13CH2][13C](=O)O)CC1
InChIInChI=1S/C22H40N6O5/c1-26-12-14-27(15-13-26)16-18-4-3-11-28(18)17-21(31)25-10-7-20(30)24-9-6-19(29)23-8-2-5-22(32)33/h18H,2-17H2,1H3,(H,23,29)(H,24,30)(H,25,31)(H,32,33)/i2+1,5+1,6+1,7+1,8+1,9+1,10+1,19+1,20+1,21+1,22+1,26+1,27+1,28+1
InChIKeyUEQQHPISJSRXDJ-KXFGGRSSSA-N
XLogP-1.31
TPSA134.32 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds14
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500482.49
LogP ≤ 5-1.31
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze 4-[3-[3-[[2-[2-[(4-methyl-(1,4-15N2)1,4-diazinan-1-yl)methyl](115N)azolidin-1-yl]acetyl]amino](1,2,3-13C3)propanoylamino](1,2,3-13C3)propanoylamino](1,2,3,4-13C4)butanoic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-[3-[3-[[2-[2-[(4-methyl-(1,4-15N2)1,4-diazinan-1-yl)methyl](115N)azolidin-1-yl]acetyl]amino](1,2,3-13C3)propanoylamino](1,2,3-13C3)propanoylamino](1,2,3,4-13C4)butanoic acid?
The IUPAC name of 4-[3-[3-[[2-[2-[(4-methyl-(1,4-15N2)1,4-diazinan-1-yl)methyl](115N)azolidin-1-yl]acetyl]amino](1,2,3-13C3)propanoylamino](1,2,3-13C3)propanoylamino](1,2,3,4-13C4)butanoic acid (CID 129148354) is 4-[3-[3-[[2-[2-[(4-methyl-(1,4-15N2)1,4-diazinan-1-yl)methyl](115N)azolidin-1-yl]acetyl]amino](1,2,3-13C3)propanoylamino](1,2,3-13C3)propanoylamino](1,2,3,4-13C4)butanoic acid.
What is the SMILES notation for 4-[3-[3-[[2-[2-[(4-methyl-(1,4-15N2)1,4-diazinan-1-yl)methyl](115N)azolidin-1-yl]acetyl]amino](1,2,3-13C3)propanoylamino](1,2,3-13C3)propanoylamino](1,2,3,4-13C4)butanoic acid?
The canonical SMILES for 4-[3-[3-[[2-[2-[(4-methyl-(1,4-15N2)1,4-diazinan-1-yl)methyl](115N)azolidin-1-yl]acetyl]amino](1,2,3-13C3)propanoylamino](1,2,3-13C3)propanoylamino](1,2,3,4-13C4)butanoic acid is C[15N]1CC[15N](CC2CCC[15N]2C[13C](=O)N[13CH2][13CH2][13C](=O)N[13CH2][13CH2][13C](=O)N[13CH2][13CH2][13CH2][13C](=O)O)CC1.
What is the InChIKey of 4-[3-[3-[[2-[2-[(4-methyl-(1,4-15N2)1,4-diazinan-1-yl)methyl](115N)azolidin-1-yl]acetyl]amino](1,2,3-13C3)propanoylamino](1,2,3-13C3)propanoylamino](1,2,3,4-13C4)butanoic acid?
The InChIKey is UEQQHPISJSRXDJ-KXFGGRSSSA-N. The full InChI is InChI=1S/C22H40N6O5/c1-26-12-14-27(15-13-26)16-18-4-3-11-28(18)17-21(31)25-10-7-20(30)24-9-6-19(29)23-8-2-5-22(32)33/h18H,2-17H2,1H3,(H,23,29)(H,24,30)(H,25,31)(H,32,33)/i2+1,5+1,6+1,7+1,8+1,9+1,10+1,19+1,20+1,21+1,22+1,26+1,27+1,28+1.
What are the key properties of 4-[3-[3-[[2-[2-[(4-methyl-(1,4-15N2)1,4-diazinan-1-yl)methyl](115N)azolidin-1-yl]acetyl]amino](1,2,3-13C3)propanoylamino](1,2,3-13C3)propanoylamino](1,2,3,4-13C4)butanoic acid?
4-[3-[3-[[2-[2-[(4-methyl-(1,4-15N2)1,4-diazinan-1-yl)methyl](115N)azolidin-1-yl]acetyl]amino](1,2,3-13C3)propanoylamino](1,2,3-13C3)propanoylamino](1,2,3,4-13C4)butanoic acid has a molecular weight of 482.49 g/mol, XLogP of -1.31, 14 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-[3-[[2-[2-[(4-methyl-(1,4-15N2)1,4-diazinan-1-yl)methyl](115N)azolidin-1-yl]acetyl]amino](1,2,3-13C3)propanoylamino](1,2,3-13C3)propanoylamino](1,2,3,4-13C4)butanoic acid is sourced from PubChem (CID 129148354), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).