butane;4-[4-[[2-[2-[(4-methyl-(115N)1,4-diazinan-1-yl)(113C)methyl](2,3,4,5-13C4,115N)azolidin-1-yl]acetyl]amino](213C)butanoylamino](213C)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]amino](1,2-13C2)butanoyl(15N)amino]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;4-[4-[[2-[2-[(4-methyl-(5,6-13C2)1,4-diazinan-1-yl)(113C)methyl](2,3,4,5-13C4)azolidin-1-yl]acetyl](15N)amino]butanoyl(15N)amino]butanoic acid;4-[4-[[2-[2-[(4-methyl-(5,6-13C2,115N)1,4-diazinan-1-yl)(113C)methyl](2,3,4,5-13C4,115N)azolidin-1-yl]acetyl]amino](1,2-13C2)butanoylamino]butanoic acid;4-[4-[[2-[2-[(4-methylpiperazin-1-yl)(113C)methyl](2,3,4,5-13C4,115N)azolidin-1-yl]acetyl](15N)amino](1,2,3-13C3)butanoylamino]butanoic acid

C144H282N30O24 — CID 159342798

IUPACbutane;4-[4-[[2-[2-[(4-methyl-(115N)1,4-diazinan-1-yl)(113C)methyl](2,3,4,5-13C4,115N)azolidin-1-yl]acetyl]amino](213C)butanoylamino](213C)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]amino](1,2-13C2)butanoyl(15N)amino]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;4-[4-[[2-[2-[(4-methyl-(5,6-13C2)1,4-diazinan-1-yl)(113C)methyl](2,3,4,5-13C4)azolidin-1-yl]acetyl](15N)amino]butanoyl(15N)amino]butanoic acid;4-[4-[[2-[2-[(4-methyl-(5,6-13C2,115N)1,4-diazinan-1-yl)(113C)methyl](2,3,4,5-13C4,115N)azolidin-1-yl]acetyl]amino](1,2-13C2)butanoylamino]butanoic acid;4-[4-[[2-[2-[(4-methylpiperazin-1-yl)(113C)methyl](2,3,4,5-13C4,115N)azolidin-1-yl]acetyl](15N)amino](1,2,3-13C3)butanoylamino]butanoic acid
SMILESCCCC.CCCC.CCCC.CCCC.CCCC.CCCC.CN1CCN([13CH2][13CH]2[13CH2][13CH2][13CH2]N2[13CH2][13C](=O)[15NH]CCCC(=O)[15NH]CCCC(=O)O)[13CH2][13CH2]1.CN1CCN([13CH2][13CH]2[13CH2][13CH2][13CH2][15N]2CC(=O)NCC[13CH2][13C](=O)[15NH]CCCC(=O)O)[13CH2][13CH2]1.CN1CCN([13CH2][13CH]2[13CH2][13CH2][13CH2][15N]2CC(=O)[15NH]CCC[13C](=O)[15NH]CCC[13C](=O)O)[13CH2][13CH2]1.CN1CCN([13CH2][13CH]2[13CH2][13CH2][13CH2][15N]2[13CH2]C(=O)[15NH]C[13CH2][13CH2][13C](=O)NCCCC(=O)O)CC1.CN1CC[15N]([13CH2][13CH]2[13CH2][13CH2][13CH2][15N]2CC(=O)NCC[13CH2][13C](=O)NCCCC(=O)O)[13CH2][13CH2]1.CN1CC[15N]([13CH2][13CH]2[13CH2][13CH2][13CH2][15N]2[13CH2][13C](=O)NCC[13CH2]C(=O)NCC[13CH2]C(=O)O)CC1
InChIInChI=1S/6C20H37N5O4.6C4H10/c6*1-23-11-13-24(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;6*1-3-4-2/h6*17H,2-16H2,1H3,(H,21,26)(H,22,27)(H,28,29);6*3-4H2,1-2H3/i4+1,5+1,10+1,11+1,13+1,15+1,17+1,18+1,20+1,21+1,22+1,25+1;4+1,5+1,10+1,11+1,13+1,15+1,16+1,17+1,19+1,21+1,22+1;4+1,5+1,6+1,10+1,11+1,13+1,15+1,17+1,18+1,24+1,25+1;4+1,5+1,6+1,10+1,11+1,13+1,15+1,17+1,18+1,21+1,25+1;4+1,5+1,6+1,7+1,10+1,15+1,16+1,17+1,19+1,24+1,25+1;2+1,4+1,5+1,6+1,10+1,15+1,16+1,17+1,18+1,22+1,25+1;;;;;;
InChIKeyLGINTVDFKAXABW-KIKOBLMTSA-N
MW2884.52 g/mol
LogP8.29
Rot. Bonds78

About butane;4-[4-[[2-[2-[(4-methyl-(115N)1,4-diazinan-1-yl)(113C)methyl](2,3,4,5-13C4,115N)azolidin-1-yl]acetyl]amino](213C)butanoylamino](213C)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]amino](1,2-13C2)butanoyl(15N)amino]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;4-[4-[[2-[2-[(4-methyl-(5,6-13C2)1,4-diazinan-1-yl)(113C)methyl](2,3,4,5-13C4)azolidin-1-yl]acetyl](15N)amino]butanoyl(15N)amino]butanoic acid;4-[4-[[2-[2-[(4-methyl-(5,6-13C2,115N)1,4-diazinan-1-yl)(113C)methyl](2,3,4,5-13C4,115N)azolidin-1-yl]acetyl]amino](1,2-13C2)butanoylamino]butanoic acid;4-[4-[[2-[2-[(4-methylpiperazin-1-yl)(113C)methyl](2,3,4,5-13C4,115N)azolidin-1-yl]acetyl](15N)amino](1,2,3-13C3)butanoylamino]butanoic acid

butane;4-[4-[[2-[2-[(4-methyl-(115N)1,4-diazinan-1-yl)(113C)methyl](2,3,4,5-13C4,115N)azolidin-1-yl]acetyl]amino](213C)butanoylamino](213C)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]amino](1,2-13C2)butanoyl(15N)amino]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;4-[4-[[2-[2-[(4-methyl-(5,6-13C2)1,4-diazinan-1-yl)(113C)methyl](2,3,4,5-13C4)azolidin-1-yl]acetyl](15N)amino]butanoyl(15N)amino]butanoic acid;4-[4-[[2-[2-[(4-methyl-(5,6-13C2,115N)1,4-diazinan-1-yl)(113C)methyl](2,3,4,5-13C4,115N)azolidin-1-yl]acetyl]amino](1,2-13C2)butanoylamino]butanoic acid;4-[4-[[2-[2-[(4-methylpiperazin-1-yl)(113C)methyl](2,3,4,5-13C4,115N)azolidin-1-yl]acetyl](15N)amino](1,2,3-13C3)butanoylamino]butanoic acid (PubChem CID 159342798) has the molecular formula C144H282N30O24 and a molecular weight of 2884.52 g/mol. Its IUPAC name is butane;4-[4-[[2-[2-[(4-methyl-(115N)1,4-diazinan-1-yl)(113C)methyl](2,3,4,5-13C4,115N)azolidin-1-yl]acetyl]amino](213C)butanoylamino](213C)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]amino](1,2-13C2)butanoyl(15N)amino]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;4-[4-[[2-[2-[(4-methyl-(5,6-13C2)1,4-diazinan-1-yl)(113C)methyl](2,3,4,5-13C4)azolidin-1-yl]acetyl](15N)amino]butanoyl(15N)amino]butanoic acid;4-[4-[[2-[2-[(4-methyl-(5,6-13C2,115N)1,4-diazinan-1-yl)(113C)methyl](2,3,4,5-13C4,115N)azolidin-1-yl]acetyl]amino](1,2-13C2)butanoylamino]butanoic acid;4-[4-[[2-[2-[(4-methylpiperazin-1-yl)(113C)methyl](2,3,4,5-13C4,115N)azolidin-1-yl]acetyl](15N)amino](1,2,3-13C3)butanoylamino]butanoic acid.

Molecular Properties

Compound Namebutane;4-[4-[[2-[2-[(4-methyl-(115N)1,4-diazinan-1-yl)(113C)methyl](2,3,4,5-13C4,115N)azolidin-1-yl]acetyl]amino](213C)butanoylamino](213C)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]amino](1,2-13C2)butanoyl(15N)amino]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;4-[4-[[2-[2-[(4-methyl-(5,6-13C2)1,4-diazinan-1-yl)(113C)methyl](2,3,4,5-13C4)azolidin-1-yl]acetyl](15N)amino]butanoyl(15N)amino]butanoic acid;4-[4-[[2-[2-[(4-methyl-(5,6-13C2,115N)1,4-diazinan-1-yl)(113C)methyl](2,3,4,5-13C4,115N)azolidin-1-yl]acetyl]amino](1,2-13C2)butanoylamino]butanoic acid;4-[4-[[2-[2-[(4-methylpiperazin-1-yl)(113C)methyl](2,3,4,5-13C4,115N)azolidin-1-yl]acetyl](15N)amino](1,2,3-13C3)butanoylamino]butanoic acid
PubChem CID159342798
Molecular FormulaC144H282N30O24
Molecular Weight2884.52 g/mol
Exact Mass2883.32
IUPAC Namebutane;4-[4-[[2-[2-[(4-methyl-(115N)1,4-diazinan-1-yl)(113C)methyl](2,3,4,5-13C4,115N)azolidin-1-yl]acetyl]amino](213C)butanoylamino](213C)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]amino](1,2-13C2)butanoyl(15N)amino]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;4-[4-[[2-[2-[(4-methyl-(5,6-13C2)1,4-diazinan-1-yl)(113C)methyl](2,3,4,5-13C4)azolidin-1-yl]acetyl](15N)amino]butanoyl(15N)amino]butanoic acid;4-[4-[[2-[2-[(4-methyl-(5,6-13C2,115N)1,4-diazinan-1-yl)(113C)methyl](2,3,4,5-13C4,115N)azolidin-1-yl]acetyl]amino](1,2-13C2)butanoylamino]butanoic acid;4-[4-[[2-[2-[(4-methylpiperazin-1-yl)(113C)methyl](2,3,4,5-13C4,115N)azolidin-1-yl]acetyl](15N)amino](1,2,3-13C3)butanoylamino]butanoic acid
SMILESCCCC.CCCC.CCCC.CCCC.CCCC.CCCC.CN1CCN([13CH2][13CH]2[13CH2][13CH2][13CH2]N2[13CH2][13C](=O)[15NH]CCCC(=O)[15NH]CCCC(=O)O)[13CH2][13CH2]1.CN1CCN([13CH2][13CH]2[13CH2][13CH2][13CH2][15N]2CC(=O)NCC[13CH2][13C](=O)[15NH]CCCC(=O)O)[13CH2][13CH2]1.CN1CCN([13CH2][13CH]2[13CH2][13CH2][13CH2][15N]2CC(=O)[15NH]CCC[13C](=O)[15NH]CCC[13C](=O)O)[13CH2][13CH2]1.CN1CCN([13CH2][13CH]2[13CH2][13CH2][13CH2][15N]2[13CH2]C(=O)[15NH]C[13CH2][13CH2][13C](=O)NCCCC(=O)O)CC1.CN1CC[15N]([13CH2][13CH]2[13CH2][13CH2][13CH2][15N]2CC(=O)NCC[13CH2][13C](=O)NCCCC(=O)O)[13CH2][13CH2]1.CN1CC[15N]([13CH2][13CH]2[13CH2][13CH2][13CH2][15N]2[13CH2][13C](=O)NCC[13CH2]C(=O)NCC[13CH2]C(=O)O)CC1
InChIInChI=1S/6C20H37N5O4.6C4H10/c6*1-23-11-13-24(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;6*1-3-4-2/h6*17H,2-16H2,1H3,(H,21,26)(H,22,27)(H,28,29);6*3-4H2,1-2H3/i4+1,5+1,10+1,11+1,13+1,15+1,17+1,18+1,20+1,21+1,22+1,25+1;4+1,5+1,10+1,11+1,13+1,15+1,16+1,17+1,19+1,21+1,22+1;4+1,5+1,6+1,10+1,11+1,13+1,15+1,17+1,18+1,24+1,25+1;4+1,5+1,6+1,10+1,11+1,13+1,15+1,17+1,18+1,21+1,25+1;4+1,5+1,6+1,7+1,10+1,15+1,16+1,17+1,19+1,24+1,25+1;2+1,4+1,5+1,6+1,10+1,15+1,16+1,17+1,18+1,22+1,25+1;;;;;;
InChIKeyLGINTVDFKAXABW-KIKOBLMTSA-N
XLogP8.29
TPSA631.32 Ų
H-Bond Donors18
H-Bond Acceptors36
Rotatable Bonds78
Heavy Atoms198
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5002884.52
LogP ≤ 58.29
H-Bond Donors ≤ 518
H-Bond Acceptors ≤ 1036

Analyze butane;4-[4-[[2-[2-[(4-methyl-(115N)1,4-diazinan-1-yl)(113C)methyl](2,3,4,5-13C4,115N)azolidin-1-yl]acetyl]amino](213C)butanoylamino](213C)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]amino](1,2-13C2)butanoyl(15N)amino]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;4-[4-[[2-[2-[(4-methyl-(5,6-13C2)1,4-diazinan-1-yl)(113C)methyl](2,3,4,5-13C4)azolidin-1-yl]acetyl](15N)amino]butanoyl(15N)amino]butanoic acid;4-[4-[[2-[2-[(4-methyl-(5,6-13C2,115N)1,4-diazinan-1-yl)(113C)methyl](2,3,4,5-13C4,115N)azolidin-1-yl]acetyl]amino](1,2-13C2)butanoylamino]butanoic acid;4-[4-[[2-[2-[(4-methylpiperazin-1-yl)(113C)methyl](2,3,4,5-13C4,115N)azolidin-1-yl]acetyl](15N)amino](1,2,3-13C3)butanoylamino]butanoic acid with MolForge

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Launch Full Analysis

Related Compounds

butane;4-[4-[[2-[2-[(4-methyl-(115N)1,4-diazinan-1-yl)(113C)methyl](115N)azolidin-1-yl]acetyl]amino](1,2,3,4-13C4)butanoylamino](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)butanoylamino](1,2,3,4-13C4)butanoic acid;4-[4-[[2-[2-[(4-methyl-(5,6-13C2)1,4-diazinan-1-yl)methyl]pyrrolidin-1-yl]acetyl](15N)amino](1,2,3,4-13C4)butanoyl(15N)amino](2,3,4-13C3)butanoic acid;4-[4-[[2-[2-[(4-methylpiperazin-1-yl)(113C)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-methylpiperazin-1-yl)methyl](115N)azolidin-1-yl]acetyl](15N)amino](1,2,3,4-13C4)butanoylamino](1,2,3,4-13C4)butanoic acid;4-[4-[[2-[2-[(4-methylpiperazin-1-yl)(113C)methyl]pyrrolidin-1-yl]acetyl](15N)amino](1,2,3,4-13C4)butanoyl(15N)amino](1,2,3,4-13C4)butanoic acid;4-[4-[[2-[2-[(4-methylpiperazin-1-yl)methyl]pyrrolidin-1-yl]acetyl](15N)amino](1,2,3,4-13C4)butanoyl(15N)amino](1,2,3,4-13C4)butanoic acid
CID 158483299
butane;4-[3-[3-[[2-[2-[(4-(113C)methyl-(5,6-13C2,1,4-15N2)1,4-diazinan-1-yl)(113C)methyl](115N)azolidin-1-yl]acetyl]amino](1,2,3-13C3)propanoylamino](1,2,3-13C3)propanoylamino](213C)butanoic acid;4-[3-[3-[[2-[2-[(4-(113C)methyl-(5,6-13C2,1,4-15N2)1,4-diazinan-1-yl)(113C)methyl](115N)azolidin-1-yl]acetyl]amino](1,2,3-13C3)propanoyl(15N)amino](1,2,3-13C3)propanoylamino](213C)butanoic acid;4-[3-[3-[[2-[2-[(4-(113C)methyl-(5,6-13C2,1,4-15N2)1,4-diazinan-1-yl)methyl](115N)azolidin-1-yl]acetyl]amino](1,2,3-13C3)propanoylamino](1,2,3-13C3)propanoylamino](1,2-13C2)butanoic acid;4-[3-[3-[[2-[2-[(4-methyl-(115N)1,4-diazinan-1-yl)(113C)methyl](2,3,4,5-13C4,115N)azolidin-1-yl]acetyl]amino](1,2,3-13C3)propanoyl(15N)amino](1,2,3-13C3)propanoylamino]butanoic acid;4-[3-[3-[[2-[2-[(4-methylpiperazin-1-yl)(113C)methyl](2,3,4,5-13C4,115N)azolidin-1-yl]acetyl](15N)amino](1,2,3-13C3)propanoyl(15N)amino](1,2,3-13C3)propanoylamino]butanoic acid;4-[3-[3-[[2-[2-[(4-(113C)methylpiperazin-1-yl)(113C)methyl](2,3,4,5-13C4,115N)azolidin-1-yl]acetyl](15N)amino]propanoyl(15N)amino](1,2,3-13C3)propanoyl(15N)amino]butanoic acid
CID 161406136
4-[4-[[2-[2-[(4-methyl-(2,3,5,6-13C4)1,4-diazinan-1-yl)(113C)methyl](2,3,4,5-13C4)azolidin-1-yl]acetyl]amino](413C)butanoylamino]butanoic acid
CID 129148621
4-[4-[[2-[2-[(4-methyl-(2,3,5,6-13C4,415N)1,4-diazinan-1-yl)(113C)methyl](2,3,4,5-13C4)azolidin-1-yl]acetyl](15N)amino](113C)butanoyl(15N)amino](113C)butanoic acid
CID 129148366
4-[4-[[2-[2-[(4-methyl-(512C,414N)1,4-diazinan-1-yl)methyl]pyrrolidin-1-yl]acetyl]amino]butanoylamino]butanoic acid
CID 129148249
4-[4-[[2-[2-[(4-methyl-(115N)1,4-diazinan-1-yl)(113C)methyl](115N)azolidin-1-yl]acetyl]amino](1,2,3,4-13C4)butanoyl(15N)amino](1,2,3,4-13C4)butanoic acid
CID 129148530
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
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
4-[4-[[2-[2-[(4-methyl-(5,6-13C2,415N)1,4-diazinan-1-yl)(113C)methyl](2,3,4,5-13C4)azolidin-1-yl]acetyl](15N)amino]butanoyl(15N)amino](1,2,3,4-13C4)butanoic acid
CID 129148488
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
4-[4-[[2-[2-[(4-ethyl-(115N)1,4-diazinan-1-yl)(113C)methyl](2,3,4,5-13C4,115N)azolidin-1-yl]acetyl]amino](213C)butanoylamino](213C)butanoic acid
CID 129148571
2-[1-[2-oxo-2-(propylamino)ethyl]pyrrolidin-2-yl]acetic acid
CID 61370340

Frequently Asked Questions

What is the IUPAC name of butane;4-[4-[[2-[2-[(4-methyl-(115N)1,4-diazinan-1-yl)(113C)methyl](2,3,4,5-13C4,115N)azolidin-1-yl]acetyl]amino](213C)butanoylamino](213C)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]amino](1,2-13C2)butanoyl(15N)amino]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;4-[4-[[2-[2-[(4-methyl-(5,6-13C2)1,4-diazinan-1-yl)(113C)methyl](2,3,4,5-13C4)azolidin-1-yl]acetyl](15N)amino]butanoyl(15N)amino]butanoic acid;4-[4-[[2-[2-[(4-methyl-(5,6-13C2,115N)1,4-diazinan-1-yl)(113C)methyl](2,3,4,5-13C4,115N)azolidin-1-yl]acetyl]amino](1,2-13C2)butanoylamino]butanoic acid;4-[4-[[2-[2-[(4-methylpiperazin-1-yl)(113C)methyl](2,3,4,5-13C4,115N)azolidin-1-yl]acetyl](15N)amino](1,2,3-13C3)butanoylamino]butanoic acid?
The IUPAC name of butane;4-[4-[[2-[2-[(4-methyl-(115N)1,4-diazinan-1-yl)(113C)methyl](2,3,4,5-13C4,115N)azolidin-1-yl]acetyl]amino](213C)butanoylamino](213C)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]amino](1,2-13C2)butanoyl(15N)amino]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;4-[4-[[2-[2-[(4-methyl-(5,6-13C2)1,4-diazinan-1-yl)(113C)methyl](2,3,4,5-13C4)azolidin-1-yl]acetyl](15N)amino]butanoyl(15N)amino]butanoic acid;4-[4-[[2-[2-[(4-methyl-(5,6-13C2,115N)1,4-diazinan-1-yl)(113C)methyl](2,3,4,5-13C4,115N)azolidin-1-yl]acetyl]amino](1,2-13C2)butanoylamino]butanoic acid;4-[4-[[2-[2-[(4-methylpiperazin-1-yl)(113C)methyl](2,3,4,5-13C4,115N)azolidin-1-yl]acetyl](15N)amino](1,2,3-13C3)butanoylamino]butanoic acid (CID 159342798) is butane;4-[4-[[2-[2-[(4-methyl-(115N)1,4-diazinan-1-yl)(113C)methyl](2,3,4,5-13C4,115N)azolidin-1-yl]acetyl]amino](213C)butanoylamino](213C)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]amino](1,2-13C2)butanoyl(15N)amino]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;4-[4-[[2-[2-[(4-methyl-(5,6-13C2)1,4-diazinan-1-yl)(113C)methyl](2,3,4,5-13C4)azolidin-1-yl]acetyl](15N)amino]butanoyl(15N)amino]butanoic acid;4-[4-[[2-[2-[(4-methyl-(5,6-13C2,115N)1,4-diazinan-1-yl)(113C)methyl](2,3,4,5-13C4,115N)azolidin-1-yl]acetyl]amino](1,2-13C2)butanoylamino]butanoic acid;4-[4-[[2-[2-[(4-methylpiperazin-1-yl)(113C)methyl](2,3,4,5-13C4,115N)azolidin-1-yl]acetyl](15N)amino](1,2,3-13C3)butanoylamino]butanoic acid.
What is the SMILES notation for butane;4-[4-[[2-[2-[(4-methyl-(115N)1,4-diazinan-1-yl)(113C)methyl](2,3,4,5-13C4,115N)azolidin-1-yl]acetyl]amino](213C)butanoylamino](213C)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]amino](1,2-13C2)butanoyl(15N)amino]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;4-[4-[[2-[2-[(4-methyl-(5,6-13C2)1,4-diazinan-1-yl)(113C)methyl](2,3,4,5-13C4)azolidin-1-yl]acetyl](15N)amino]butanoyl(15N)amino]butanoic acid;4-[4-[[2-[2-[(4-methyl-(5,6-13C2,115N)1,4-diazinan-1-yl)(113C)methyl](2,3,4,5-13C4,115N)azolidin-1-yl]acetyl]amino](1,2-13C2)butanoylamino]butanoic acid;4-[4-[[2-[2-[(4-methylpiperazin-1-yl)(113C)methyl](2,3,4,5-13C4,115N)azolidin-1-yl]acetyl](15N)amino](1,2,3-13C3)butanoylamino]butanoic acid?
The canonical SMILES for butane;4-[4-[[2-[2-[(4-methyl-(115N)1,4-diazinan-1-yl)(113C)methyl](2,3,4,5-13C4,115N)azolidin-1-yl]acetyl]amino](213C)butanoylamino](213C)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]amino](1,2-13C2)butanoyl(15N)amino]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;4-[4-[[2-[2-[(4-methyl-(5,6-13C2)1,4-diazinan-1-yl)(113C)methyl](2,3,4,5-13C4)azolidin-1-yl]acetyl](15N)amino]butanoyl(15N)amino]butanoic acid;4-[4-[[2-[2-[(4-methyl-(5,6-13C2,115N)1,4-diazinan-1-yl)(113C)methyl](2,3,4,5-13C4,115N)azolidin-1-yl]acetyl]amino](1,2-13C2)butanoylamino]butanoic acid;4-[4-[[2-[2-[(4-methylpiperazin-1-yl)(113C)methyl](2,3,4,5-13C4,115N)azolidin-1-yl]acetyl](15N)amino](1,2,3-13C3)butanoylamino]butanoic acid is CCCC.CCCC.CCCC.CCCC.CCCC.CCCC.CN1CCN([13CH2][13CH]2[13CH2][13CH2][13CH2]N2[13CH2][13C](=O)[15NH]CCCC(=O)[15NH]CCCC(=O)O)[13CH2][13CH2]1.CN1CCN([13CH2][13CH]2[13CH2][13CH2][13CH2][15N]2CC(=O)NCC[13CH2][13C](=O)[15NH]CCCC(=O)O)[13CH2][13CH2]1.CN1CCN([13CH2][13CH]2[13CH2][13CH2][13CH2][15N]2CC(=O)[15NH]CCC[13C](=O)[15NH]CCC[13C](=O)O)[13CH2][13CH2]1.CN1CCN([13CH2][13CH]2[13CH2][13CH2][13CH2][15N]2[13CH2]C(=O)[15NH]C[13CH2][13CH2][13C](=O)NCCCC(=O)O)CC1.CN1CC[15N]([13CH2][13CH]2[13CH2][13CH2][13CH2][15N]2CC(=O)NCC[13CH2][13C](=O)NCCCC(=O)O)[13CH2][13CH2]1.CN1CC[15N]([13CH2][13CH]2[13CH2][13CH2][13CH2][15N]2[13CH2][13C](=O)NCC[13CH2]C(=O)NCC[13CH2]C(=O)O)CC1.
What is the InChIKey of butane;4-[4-[[2-[2-[(4-methyl-(115N)1,4-diazinan-1-yl)(113C)methyl](2,3,4,5-13C4,115N)azolidin-1-yl]acetyl]amino](213C)butanoylamino](213C)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]amino](1,2-13C2)butanoyl(15N)amino]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;4-[4-[[2-[2-[(4-methyl-(5,6-13C2)1,4-diazinan-1-yl)(113C)methyl](2,3,4,5-13C4)azolidin-1-yl]acetyl](15N)amino]butanoyl(15N)amino]butanoic acid;4-[4-[[2-[2-[(4-methyl-(5,6-13C2,115N)1,4-diazinan-1-yl)(113C)methyl](2,3,4,5-13C4,115N)azolidin-1-yl]acetyl]amino](1,2-13C2)butanoylamino]butanoic acid;4-[4-[[2-[2-[(4-methylpiperazin-1-yl)(113C)methyl](2,3,4,5-13C4,115N)azolidin-1-yl]acetyl](15N)amino](1,2,3-13C3)butanoylamino]butanoic acid?
The InChIKey is LGINTVDFKAXABW-KIKOBLMTSA-N. The full InChI is InChI=1S/6C20H37N5O4.6C4H10/c6*1-23-11-13-24(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;6*1-3-4-2/h6*17H,2-16H2,1H3,(H,21,26)(H,22,27)(H,28,29);6*3-4H2,1-2H3/i4+1,5+1,10+1,11+1,13+1,15+1,17+1,18+1,20+1,21+1,22+1,25+1;4+1,5+1,10+1,11+1,13+1,15+1,16+1,17+1,19+1,21+1,22+1;4+1,5+1,6+1,10+1,11+1,13+1,15+1,17+1,18+1,24+1,25+1;4+1,5+1,6+1,10+1,11+1,13+1,15+1,17+1,18+1,21+1,25+1;4+1,5+1,6+1,7+1,10+1,15+1,16+1,17+1,19+1,24+1,25+1;2+1,4+1,5+1,6+1,10+1,15+1,16+1,17+1,18+1,22+1,25+1;;;;;;.
What are the key properties of butane;4-[4-[[2-[2-[(4-methyl-(115N)1,4-diazinan-1-yl)(113C)methyl](2,3,4,5-13C4,115N)azolidin-1-yl]acetyl]amino](213C)butanoylamino](213C)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]amino](1,2-13C2)butanoyl(15N)amino]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;4-[4-[[2-[2-[(4-methyl-(5,6-13C2)1,4-diazinan-1-yl)(113C)methyl](2,3,4,5-13C4)azolidin-1-yl]acetyl](15N)amino]butanoyl(15N)amino]butanoic acid;4-[4-[[2-[2-[(4-methyl-(5,6-13C2,115N)1,4-diazinan-1-yl)(113C)methyl](2,3,4,5-13C4,115N)azolidin-1-yl]acetyl]amino](1,2-13C2)butanoylamino]butanoic acid;4-[4-[[2-[2-[(4-methylpiperazin-1-yl)(113C)methyl](2,3,4,5-13C4,115N)azolidin-1-yl]acetyl](15N)amino](1,2,3-13C3)butanoylamino]butanoic acid?
butane;4-[4-[[2-[2-[(4-methyl-(115N)1,4-diazinan-1-yl)(113C)methyl](2,3,4,5-13C4,115N)azolidin-1-yl]acetyl]amino](213C)butanoylamino](213C)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]amino](1,2-13C2)butanoyl(15N)amino]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;4-[4-[[2-[2-[(4-methyl-(5,6-13C2)1,4-diazinan-1-yl)(113C)methyl](2,3,4,5-13C4)azolidin-1-yl]acetyl](15N)amino]butanoyl(15N)amino]butanoic acid;4-[4-[[2-[2-[(4-methyl-(5,6-13C2,115N)1,4-diazinan-1-yl)(113C)methyl](2,3,4,5-13C4,115N)azolidin-1-yl]acetyl]amino](1,2-13C2)butanoylamino]butanoic acid;4-[4-[[2-[2-[(4-methylpiperazin-1-yl)(113C)methyl](2,3,4,5-13C4,115N)azolidin-1-yl]acetyl](15N)amino](1,2,3-13C3)butanoylamino]butanoic acid has a molecular weight of 2884.52 g/mol, XLogP of 8.29, 78 rotatable bonds, 18 hydrogen bond donors, and 36 hydrogen bond acceptors.
Where does this data come from?
All data for butane;4-[4-[[2-[2-[(4-methyl-(115N)1,4-diazinan-1-yl)(113C)methyl](2,3,4,5-13C4,115N)azolidin-1-yl]acetyl]amino](213C)butanoylamino](213C)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]amino](1,2-13C2)butanoyl(15N)amino]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;4-[4-[[2-[2-[(4-methyl-(5,6-13C2)1,4-diazinan-1-yl)(113C)methyl](2,3,4,5-13C4)azolidin-1-yl]acetyl](15N)amino]butanoyl(15N)amino]butanoic acid;4-[4-[[2-[2-[(4-methyl-(5,6-13C2,115N)1,4-diazinan-1-yl)(113C)methyl](2,3,4,5-13C4,115N)azolidin-1-yl]acetyl]amino](1,2-13C2)butanoylamino]butanoic acid;4-[4-[[2-[2-[(4-methylpiperazin-1-yl)(113C)methyl](2,3,4,5-13C4,115N)azolidin-1-yl]acetyl](15N)amino](1,2,3-13C3)butanoylamino]butanoic acid is sourced from PubChem (CID 159342798), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).