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

C156H300N36O30 — CID 161406136

IUPACbutane;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
SMILESCCCC.CCCC.CCCC.CCCC.CCCC.CCCC.CN1CCN([13CH2][13CH]2[13CH2][13CH2][13CH2][15N]2CC(=O)[15NH][13CH2][13CH2][13C](=O)[15NH][13CH2][13CH2][13C](=O)NCCCC(=O)O)CC1.CN1CC[15N]([13CH2][13CH]2[13CH2][13CH2][13CH2][15N]2CC(=O)N[13CH2][13CH2][13C](=O)[15NH][13CH2][13CH2][13C](=O)NCCCC(=O)O)CC1.[13CH3]N1CCN([13CH2][13CH]2[13CH2][13CH2][13CH2][15N]2CC(=O)[15NH]CCC(=O)[15NH][13CH2][13CH2][13C](=O)[15NH]CCCC(=O)O)CC1.[13CH3][15N]1CC[15N](CC2CCC[15N]2CC(=O)N[13CH2][13CH2][13C](=O)N[13CH2][13CH2][13C](=O)NCC[13CH2][13C](=O)O)[13CH2][13CH2]1.[13CH3][15N]1CC[15N]([13CH2]C2CCC[15N]2CC(=O)N[13CH2][13CH2][13C](=O)N[13CH2][13CH2][13C](=O)NCC[13CH2]C(=O)O)[13CH2][13CH2]1.[13CH3][15N]1CC[15N]([13CH2]C2CCC[15N]2CC(=O)N[13CH2][13CH2][13C](=O)[15NH][13CH2][13CH2][13C](=O)NCC[13CH2]C(=O)O)[13CH2][13CH2]1
InChIInChI=1S/6C22H40N6O5.6C4H10/c6*1-26-12-14-27(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;6*1-3-4-2/h6*18H,2-17H2,1H3,(H,23,29)(H,24,30)(H,25,31)(H,32,33);6*3-4H2,1-2H3/i1+1,5+1,6+1,7+1,9+1,10+1,12+1,14+1,16+1,19+1,20+1,24+1,26+1,27+1,28+1;3+1,4+1,6+1,7+1,9+1,10+1,11+1,16+1,18+1,19+1,20+1,24+1,27+1,28+1;3+1,4+1,6+1,7+1,9+1,10+1,11+1,16+1,18+1,19+1,20+1,24+1,25+1,28+1;1+1,5+1,6+1,7+1,9+1,10+1,12+1,14+1,19+1,20+1,22+1,26+1,27+1,28+1;1+1,5+1,6+1,7+1,9+1,10+1,12+1,14+1,16+1,19+1,20+1,26+1,27+1,28+1;1+1,3+1,4+1,6+1,9+1,11+1,16+1,18+1,19+1,23+1,24+1,25+1,28+1;;;;;;
InChIKeyVUWCSJYYULAHCJ-IQUMSFRCSA-N
MW3243.71 g/mol
LogP2.99
Rot. Bonds90

About 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

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 (PubChem CID 161406136) has the molecular formula C156H300N36O30 and a molecular weight of 3243.71 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Namebutane;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
PubChem CID161406136
Molecular FormulaC156H300N36O30
Molecular Weight3243.71 g/mol
Exact Mass3242.46
IUPAC Namebutane;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
SMILESCCCC.CCCC.CCCC.CCCC.CCCC.CCCC.CN1CCN([13CH2][13CH]2[13CH2][13CH2][13CH2][15N]2CC(=O)[15NH][13CH2][13CH2][13C](=O)[15NH][13CH2][13CH2][13C](=O)NCCCC(=O)O)CC1.CN1CC[15N]([13CH2][13CH]2[13CH2][13CH2][13CH2][15N]2CC(=O)N[13CH2][13CH2][13C](=O)[15NH][13CH2][13CH2][13C](=O)NCCCC(=O)O)CC1.[13CH3]N1CCN([13CH2][13CH]2[13CH2][13CH2][13CH2][15N]2CC(=O)[15NH]CCC(=O)[15NH][13CH2][13CH2][13C](=O)[15NH]CCCC(=O)O)CC1.[13CH3][15N]1CC[15N](CC2CCC[15N]2CC(=O)N[13CH2][13CH2][13C](=O)N[13CH2][13CH2][13C](=O)NCC[13CH2][13C](=O)O)[13CH2][13CH2]1.[13CH3][15N]1CC[15N]([13CH2]C2CCC[15N]2CC(=O)N[13CH2][13CH2][13C](=O)N[13CH2][13CH2][13C](=O)NCC[13CH2]C(=O)O)[13CH2][13CH2]1.[13CH3][15N]1CC[15N]([13CH2]C2CCC[15N]2CC(=O)N[13CH2][13CH2][13C](=O)[15NH][13CH2][13CH2][13C](=O)NCC[13CH2]C(=O)O)[13CH2][13CH2]1
InChIInChI=1S/6C22H40N6O5.6C4H10/c6*1-26-12-14-27(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;6*1-3-4-2/h6*18H,2-17H2,1H3,(H,23,29)(H,24,30)(H,25,31)(H,32,33);6*3-4H2,1-2H3/i1+1,5+1,6+1,7+1,9+1,10+1,12+1,14+1,16+1,19+1,20+1,24+1,26+1,27+1,28+1;3+1,4+1,6+1,7+1,9+1,10+1,11+1,16+1,18+1,19+1,20+1,24+1,27+1,28+1;3+1,4+1,6+1,7+1,9+1,10+1,11+1,16+1,18+1,19+1,20+1,24+1,25+1,28+1;1+1,5+1,6+1,7+1,9+1,10+1,12+1,14+1,19+1,20+1,22+1,26+1,27+1,28+1;1+1,5+1,6+1,7+1,9+1,10+1,12+1,14+1,16+1,19+1,20+1,26+1,27+1,28+1;1+1,3+1,4+1,6+1,9+1,11+1,16+1,18+1,19+1,23+1,24+1,25+1,28+1;;;;;;
InChIKeyVUWCSJYYULAHCJ-IQUMSFRCSA-N
XLogP2.99
TPSA805.92 Ų
H-Bond Donors24
H-Bond Acceptors42
Rotatable Bonds90
Heavy Atoms222
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5003243.71
LogP ≤ 52.99
H-Bond Donors ≤ 524
H-Bond Acceptors ≤ 1042

Analyze 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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CCCC.CCCC.CCCC.CCCC.CCCC.CCCC.CN1CCN([13CH2][13CH]2[13CH2][13CH2][13CH2][15N]2CC(=O)[15NH][13CH2][13CH2][13C](=O)[15NH][13CH2][13CH2][13C](=O)NCCCC(=O)O)CC1.CN1CC[15N]([13CH2][13CH]2[13CH2][13CH2][13CH2][15N]2CC(=O)N[13CH2][13CH2][13C](=O)[15NH][13CH2][13CH2][13C](=O)NCCCC(=O)O)CC1.[13CH3]N1CCN([13CH2][13CH]2[13CH2][13CH2][13CH2][15N]2CC(=O)[15NH]CCC(=O)[15NH][13CH2][13CH2][13C](=O)[15NH]CCCC(=O)O)CC1.[13CH3][15N]1CC[15N](CC2CCC[15N]2CC(=O)N[13CH2][13CH2][13C](=O)N[13CH2][13CH2][13C](=O)NCC[13CH2][13C](=O)O)[13CH2][13CH2]1.[13CH3][15N]1CC[15N]([13CH2]C2CCC[15N]2CC(=O)N[13CH2][13CH2][13C](=O)N[13CH2][13CH2][13C](=O)NCC[13CH2]C(=O)O)[13CH2][13CH2]1.[13CH3][15N]1CC[15N]([13CH2]C2CCC[15N]2CC(=O)N[13CH2][13CH2][13C](=O)[15NH][13CH2][13CH2][13C](=O)NCC[13CH2]C(=O)O)[13CH2][13CH2]1.
What is the InChIKey of 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?
The InChIKey is VUWCSJYYULAHCJ-IQUMSFRCSA-N. The full InChI is InChI=1S/6C22H40N6O5.6C4H10/c6*1-26-12-14-27(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;6*1-3-4-2/h6*18H,2-17H2,1H3,(H,23,29)(H,24,30)(H,25,31)(H,32,33);6*3-4H2,1-2H3/i1+1,5+1,6+1,7+1,9+1,10+1,12+1,14+1,16+1,19+1,20+1,24+1,26+1,27+1,28+1;3+1,4+1,6+1,7+1,9+1,10+1,11+1,16+1,18+1,19+1,20+1,24+1,27+1,28+1;3+1,4+1,6+1,7+1,9+1,10+1,11+1,16+1,18+1,19+1,20+1,24+1,25+1,28+1;1+1,5+1,6+1,7+1,9+1,10+1,12+1,14+1,19+1,20+1,22+1,26+1,27+1,28+1;1+1,5+1,6+1,7+1,9+1,10+1,12+1,14+1,16+1,19+1,20+1,26+1,27+1,28+1;1+1,3+1,4+1,6+1,9+1,11+1,16+1,18+1,19+1,23+1,24+1,25+1,28+1;;;;;;.
What are the key properties of 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?
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 has a molecular weight of 3243.71 g/mol, XLogP of 2.99, 90 rotatable bonds, 24 hydrogen bond donors, and 42 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 161406136), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).