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

C168H329N35O28 — CID 158483299

IUPACbutane;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
SMILESCCCC.CCCC.CCCC.CCCC.CCCC.CCCC.CCCC.CN1CCN(CC2CCCN2CC(=O)[15NH][13CH2][13CH2][13CH2][13C](=O)[15NH][13CH2][13CH2][13CH2]C(=O)O)[13CH2][13CH2]1.CN1CCN(CC2CCCN2C[13C](=O)[15NH][13CH2][13CH2][13CH2][13C](=O)[15NH][13CH2][13CH2][13CH2][13C](=O)O)CC1.CN1CCN(CC2CCC[15N]2C[13C](=O)[15NH][13CH2][13CH2][13CH2][13C](=O)N[13CH2][13CH2][13CH2][13C](=O)O)CC1.CN1CCN([13CH2]C2CCCN2CC(=O)[15NH][13CH2][13CH2][13CH2][13C](=O)[15NH][13CH2][13CH2][13CH2][13C](=O)O)CC1.CN1CCN([13CH2]C2CCC[15N]2CC(=O)N[13CH2][13CH2][13CH2][13C](=O)[15NH][13CH2][13CH2][13CH2][13C](=O)O)CC1.CN1CC[15N](CC2CCC[15N]2C[13C](=O)N[13CH2][13CH2][13CH2][13C](=O)N[13CH2][13CH2][13CH2][13C](=O)O)CC1.CN1CC[15N]([13CH2]C2CCC[15N]2CC(=O)N[13CH2][13CH2][13CH2][13C](=O)N[13CH2][13CH2][13CH2][13C](=O)O)CC1
InChIInChI=1S/7C20H37N5O4.7C4H10/c7*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;7*1-3-4-2/h7*17H,2-16H2,1H3,(H,21,26)(H,22,27)(H,28,29);7*3-4H2,1-2H3/i2+1,3+1,6+1,7+1,8+1,9+1,18+1,19+1,20+1,24+1,25+1;2+1,3+1,6+1,7+1,8+1,9+1,18+1,19+1,20+1,22+1,25+1;2+1,3+1,6+1,7+1,8+1,9+1,18+1,19+1,20+1,21+1,22+1;2+1,3+1,6+1,7+1,8+1,9+1,15+1,18+1,20+1,24+1,25+1;2+1,3+1,6+1,7+1,8+1,9+1,15+1,18+1,20+1,21+1,25+1;2+1,3+1,6+1,7+1,8+1,9+1,15+1,18+1,20+1,21+1,22+1;2+1,3+1,6+1,7+1,8+1,9+1,11+1,13+1,18+1,21+1,22+1;;;;;;;
InChIKeyHHUDJIHGZYIRNQ-KPHJNHCWSA-N
MW3364.12 g/mol
LogP9.67
Rot. Bonds91

About 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

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 (PubChem CID 158483299) has the molecular formula C168H329N35O28 and a molecular weight of 3364.12 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Namebutane;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
PubChem CID158483299
Molecular FormulaC168H329N35O28
Molecular Weight3364.12 g/mol
Exact Mass3362.71
IUPAC Namebutane;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
SMILESCCCC.CCCC.CCCC.CCCC.CCCC.CCCC.CCCC.CN1CCN(CC2CCCN2CC(=O)[15NH][13CH2][13CH2][13CH2][13C](=O)[15NH][13CH2][13CH2][13CH2]C(=O)O)[13CH2][13CH2]1.CN1CCN(CC2CCCN2C[13C](=O)[15NH][13CH2][13CH2][13CH2][13C](=O)[15NH][13CH2][13CH2][13CH2][13C](=O)O)CC1.CN1CCN(CC2CCC[15N]2C[13C](=O)[15NH][13CH2][13CH2][13CH2][13C](=O)N[13CH2][13CH2][13CH2][13C](=O)O)CC1.CN1CCN([13CH2]C2CCCN2CC(=O)[15NH][13CH2][13CH2][13CH2][13C](=O)[15NH][13CH2][13CH2][13CH2][13C](=O)O)CC1.CN1CCN([13CH2]C2CCC[15N]2CC(=O)N[13CH2][13CH2][13CH2][13C](=O)[15NH][13CH2][13CH2][13CH2][13C](=O)O)CC1.CN1CC[15N](CC2CCC[15N]2C[13C](=O)N[13CH2][13CH2][13CH2][13C](=O)N[13CH2][13CH2][13CH2][13C](=O)O)CC1.CN1CC[15N]([13CH2]C2CCC[15N]2CC(=O)N[13CH2][13CH2][13CH2][13C](=O)N[13CH2][13CH2][13CH2][13C](=O)O)CC1
InChIInChI=1S/7C20H37N5O4.7C4H10/c7*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;7*1-3-4-2/h7*17H,2-16H2,1H3,(H,21,26)(H,22,27)(H,28,29);7*3-4H2,1-2H3/i2+1,3+1,6+1,7+1,8+1,9+1,18+1,19+1,20+1,24+1,25+1;2+1,3+1,6+1,7+1,8+1,9+1,18+1,19+1,20+1,22+1,25+1;2+1,3+1,6+1,7+1,8+1,9+1,18+1,19+1,20+1,21+1,22+1;2+1,3+1,6+1,7+1,8+1,9+1,15+1,18+1,20+1,24+1,25+1;2+1,3+1,6+1,7+1,8+1,9+1,15+1,18+1,20+1,21+1,25+1;2+1,3+1,6+1,7+1,8+1,9+1,15+1,18+1,20+1,21+1,22+1;2+1,3+1,6+1,7+1,8+1,9+1,11+1,13+1,18+1,21+1,22+1;;;;;;;
InChIKeyHHUDJIHGZYIRNQ-KPHJNHCWSA-N
XLogP9.67
TPSA736.54 Ų
H-Bond Donors21
H-Bond Acceptors42
Rotatable Bonds91
Heavy Atoms231
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5003364.12
LogP ≤ 59.67
H-Bond Donors ≤ 521
H-Bond Acceptors ≤ 1042

Analyze 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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CCCC.CCCC.CCCC.CCCC.CCCC.CCCC.CCCC.CN1CCN(CC2CCCN2CC(=O)[15NH][13CH2][13CH2][13CH2][13C](=O)[15NH][13CH2][13CH2][13CH2]C(=O)O)[13CH2][13CH2]1.CN1CCN(CC2CCCN2C[13C](=O)[15NH][13CH2][13CH2][13CH2][13C](=O)[15NH][13CH2][13CH2][13CH2][13C](=O)O)CC1.CN1CCN(CC2CCC[15N]2C[13C](=O)[15NH][13CH2][13CH2][13CH2][13C](=O)N[13CH2][13CH2][13CH2][13C](=O)O)CC1.CN1CCN([13CH2]C2CCCN2CC(=O)[15NH][13CH2][13CH2][13CH2][13C](=O)[15NH][13CH2][13CH2][13CH2][13C](=O)O)CC1.CN1CCN([13CH2]C2CCC[15N]2CC(=O)N[13CH2][13CH2][13CH2][13C](=O)[15NH][13CH2][13CH2][13CH2][13C](=O)O)CC1.CN1CC[15N](CC2CCC[15N]2C[13C](=O)N[13CH2][13CH2][13CH2][13C](=O)N[13CH2][13CH2][13CH2][13C](=O)O)CC1.CN1CC[15N]([13CH2]C2CCC[15N]2CC(=O)N[13CH2][13CH2][13CH2][13C](=O)N[13CH2][13CH2][13CH2][13C](=O)O)CC1.
What is the InChIKey of 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?
The InChIKey is HHUDJIHGZYIRNQ-KPHJNHCWSA-N. The full InChI is InChI=1S/7C20H37N5O4.7C4H10/c7*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;7*1-3-4-2/h7*17H,2-16H2,1H3,(H,21,26)(H,22,27)(H,28,29);7*3-4H2,1-2H3/i2+1,3+1,6+1,7+1,8+1,9+1,18+1,19+1,20+1,24+1,25+1;2+1,3+1,6+1,7+1,8+1,9+1,18+1,19+1,20+1,22+1,25+1;2+1,3+1,6+1,7+1,8+1,9+1,18+1,19+1,20+1,21+1,22+1;2+1,3+1,6+1,7+1,8+1,9+1,15+1,18+1,20+1,24+1,25+1;2+1,3+1,6+1,7+1,8+1,9+1,15+1,18+1,20+1,21+1,25+1;2+1,3+1,6+1,7+1,8+1,9+1,15+1,18+1,20+1,21+1,22+1;2+1,3+1,6+1,7+1,8+1,9+1,11+1,13+1,18+1,21+1,22+1;;;;;;;.
What are the key properties of 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?
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 has a molecular weight of 3364.12 g/mol, XLogP of 9.67, 91 rotatable bonds, 21 hydrogen bond donors, and 42 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](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 is sourced from PubChem (CID 158483299), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).