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

C20H37N5O4 — CID 129148788

IUPAC4-[4-[[2-[2-[(4-methyl-(115N)1,4-diazinan-1-yl)methyl](115N)azolidin-1-yl]acetyl]amino](1,2,3,4-13C4)butanoyl(15N)amino](1,2,3,4-13C4)butanoic acid

SMILESCN1CC[15N](CC2CCC[15N]2C[13C](=O)N[13CH2][13CH2][13CH2][13C](=O)[15NH][13CH2][13CH2][13CH2][13C](=O)O)CC1

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)/i2+1,3+1,6+1,7+1,8+1,9+1,18+1,19+1,20+1,21+1,24+1,25+1

InChIKeyKKVRBWPRUJGERS-MVFHDFPTSA-N

MW423.46 g/mol

LogP-0.42

Rot. Bonds12

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

4-[4-[[2-[2-[(4-methyl-(115N)1,4-diazinan-1-yl)methyl](115N)azolidin-1-yl]acetyl]amino](1,2,3,4-13C4)butanoyl(15N)amino](1,2,3,4-13C4)butanoic acid (PubChem CID 129148788) has the molecular formula C20H37N5O4 and a molecular weight of 423.46 g/mol. Its IUPAC name is 4-[4-[[2-[2-[(4-methyl-(115N)1,4-diazinan-1-yl)methyl](115N)azolidin-1-yl]acetyl]amino](1,2,3,4-13C4)butanoyl(15N)amino](1,2,3,4-13C4)butanoic acid.

Molecular Properties

Compound Name	4-[4-[[2-[2-[(4-methyl-(115N)1,4-diazinan-1-yl)methyl](115N)azolidin-1-yl]acetyl]amino](1,2,3,4-13C4)butanoyl(15N)amino](1,2,3,4-13C4)butanoic acid
PubChem CID	129148788
Molecular Formula	C20H37N5O4
Molecular Weight	423.46 g/mol
Exact Mass	423.31
IUPAC Name	4-[4-[[2-[2-[(4-methyl-(115N)1,4-diazinan-1-yl)methyl](115N)azolidin-1-yl]acetyl]amino](1,2,3,4-13C4)butanoyl(15N)amino](1,2,3,4-13C4)butanoic acid
SMILES	CN1CC[15N](CC2CCC[15N]2C[13C](=O)N[13CH2][13CH2][13CH2][13C](=O)[15NH][13CH2][13CH2][13CH2][13C](=O)O)CC1
InChI	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)/i2+1,3+1,6+1,7+1,8+1,9+1,18+1,19+1,20+1,21+1,24+1,25+1
InChIKey	KKVRBWPRUJGERS-MVFHDFPTSA-N
XLogP	-0.42
TPSA	105.22 Å²
H-Bond Donors	3
H-Bond Acceptors	6
Rotatable Bonds	12
Heavy Atoms	29
Complexity	—

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	423.46
LogP ≤ 5	-0.42
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Related Compounds

Frequently Asked Questions

What is the IUPAC name of 4-[4-[[2-[2-[(4-methyl-(115N)1,4-diazinan-1-yl)methyl](115N)azolidin-1-yl]acetyl]amino](1,2,3,4-13C4)butanoyl(15N)amino](1,2,3,4-13C4)butanoic acid?

The IUPAC name of 4-[4-[[2-[2-[(4-methyl-(115N)1,4-diazinan-1-yl)methyl](115N)azolidin-1-yl]acetyl]amino](1,2,3,4-13C4)butanoyl(15N)amino](1,2,3,4-13C4)butanoic acid (CID 129148788) is 4-[4-[[2-[2-[(4-methyl-(115N)1,4-diazinan-1-yl)methyl](115N)azolidin-1-yl]acetyl]amino](1,2,3,4-13C4)butanoyl(15N)amino](1,2,3,4-13C4)butanoic acid.

What is the SMILES notation for 4-[4-[[2-[2-[(4-methyl-(115N)1,4-diazinan-1-yl)methyl](115N)azolidin-1-yl]acetyl]amino](1,2,3,4-13C4)butanoyl(15N)amino](1,2,3,4-13C4)butanoic acid?

The canonical SMILES for 4-[4-[[2-[2-[(4-methyl-(115N)1,4-diazinan-1-yl)methyl](115N)azolidin-1-yl]acetyl]amino](1,2,3,4-13C4)butanoyl(15N)amino](1,2,3,4-13C4)butanoic acid is CN1CC[15N](CC2CCC[15N]2C[13C](=O)N[13CH2][13CH2][13CH2][13C](=O)[15NH][13CH2][13CH2][13CH2][13C](=O)O)CC1.

What is the InChIKey of 4-[4-[[2-[2-[(4-methyl-(115N)1,4-diazinan-1-yl)methyl](115N)azolidin-1-yl]acetyl]amino](1,2,3,4-13C4)butanoyl(15N)amino](1,2,3,4-13C4)butanoic acid?

The InChIKey is KKVRBWPRUJGERS-MVFHDFPTSA-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)/i2+1,3+1,6+1,7+1,8+1,9+1,18+1,19+1,20+1,21+1,24+1,25+1.

What are the key properties of 4-[4-[[2-[2-[(4-methyl-(115N)1,4-diazinan-1-yl)methyl](115N)azolidin-1-yl]acetyl]amino](1,2,3,4-13C4)butanoyl(15N)amino](1,2,3,4-13C4)butanoic acid?

4-[4-[[2-[2-[(4-methyl-(115N)1,4-diazinan-1-yl)methyl](115N)azolidin-1-yl]acetyl]amino](1,2,3,4-13C4)butanoyl(15N)amino](1,2,3,4-13C4)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-(115N)1,4-diazinan-1-yl)methyl](115N)azolidin-1-yl]acetyl]amino](1,2,3,4-13C4)butanoyl(15N)amino](1,2,3,4-13C4)butanoic acid is sourced from PubChem (CID 129148788), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).