3-amino-3-methylbutan-2-one;bis(14-[[(1S)-1-carboxy-7-[2-[2-[2-[2-[2-[[(5S)-5-methyl-6-oxoheptyl]amino]-2-oxoethoxy]ethoxy]ethylamino]-2-oxoethoxy]ethoxy]-4-oxoheptyl]amino]-14-oxotetradecanoic acid);14-[[(1S)-1-carboxy-4-[2-[2-[5-[2-[2-[[(5S)-5-methyl-6-oxoheptyl]amino]-2-oxoethoxy]ethoxy]-2-oxopentoxy]ethoxy]ethylamino]-4-oxobutyl]amino]-14-oxotetradecanoic acid;14-[[(1S)-1-carboxy-4-[2-[2-[5-[2-[2-[[(5S)-5-methyl-6-oxoheptyl]amino]-2-oxoethoxy]ethoxy]-2-oxopentoxy]ethoxy]ethylamino]-4-oxobutyl]amino]pentadec-14-enoic acid;methane

C170H313N13O52 — CID 158746895

About 3-amino-3-methylbutan-2-one;bis(14-[[(1S)-1-carboxy-7-[2-[2-[2-[2-[2-[[(5S)-5-methyl-6-oxoheptyl]amino]-2-oxoethoxy]ethoxy]ethylamino]-2-oxoethoxy]ethoxy]-4-oxoheptyl]amino]-14-oxotetradecanoic acid);14-[[(1S)-1-carboxy-4-[2-[2-[5-[2-[2-[[(5S)-5-methyl-6-oxoheptyl]amino]-2-oxoethoxy]ethoxy]-2-oxopentoxy]ethoxy]ethylamino]-4-oxobutyl]amino]-14-oxotetradecanoic acid;14-[[(1S)-1-carboxy-4-[2-[2-[5-[2-[2-[[(5S)-5-methyl-6-oxoheptyl]amino]-2-oxoethoxy]ethoxy]-2-oxopentoxy]ethoxy]ethylamino]-4-oxobutyl]amino]pentadec-14-enoic acid;methane

3-amino-3-methylbutan-2-one;bis(14-[[(1S)-1-carboxy-7-[2-[2-[2-[2-[2-[[(5S)-5-methyl-6-oxoheptyl]amino]-2-oxoethoxy]ethoxy]ethylamino]-2-oxoethoxy]ethoxy]-4-oxoheptyl]amino]-14-oxotetradecanoic acid);14-[[(1S)-1-carboxy-4-[2-[2-[5-[2-[2-[[(5S)-5-methyl-6-oxoheptyl]amino]-2-oxoethoxy]ethoxy]-2-oxopentoxy]ethoxy]ethylamino]-4-oxobutyl]amino]-14-oxotetradecanoic acid;14-[[(1S)-1-carboxy-4-[2-[2-[5-[2-[2-[[(5S)-5-methyl-6-oxoheptyl]amino]-2-oxoethoxy]ethoxy]-2-oxopentoxy]ethoxy]ethylamino]-4-oxobutyl]amino]pentadec-14-enoic acid;methane (PubChem CID 158746895) has the molecular formula C170H313N13O52 and a molecular weight of 3371.41 g/mol. Its IUPAC name is 3-amino-3-methylbutan-2-one;bis(14-[[(1S)-1-carboxy-7-[2-[2-[2-[2-[2-[[(5S)-5-methyl-6-oxoheptyl]amino]-2-oxoethoxy]ethoxy]ethylamino]-2-oxoethoxy]ethoxy]-4-oxoheptyl]amino]-14-oxotetradecanoic acid);14-[[(1S)-1-carboxy-4-[2-[2-[5-[2-[2-[[(5S)-5-methyl-6-oxoheptyl]amino]-2-oxoethoxy]ethoxy]-2-oxopentoxy]ethoxy]ethylamino]-4-oxobutyl]amino]-14-oxotetradecanoic acid;14-[[(1S)-1-carboxy-4-[2-[2-[5-[2-[2-[[(5S)-5-methyl-6-oxoheptyl]amino]-2-oxoethoxy]ethoxy]-2-oxopentoxy]ethoxy]ethylamino]-4-oxobutyl]amino]pentadec-14-enoic acid;methane.

Molecular Properties

• Compound Name: 3-amino-3-methylbutan-2-one;bis(14-[[(1S)-1-carboxy-7-[2-[2-[2-[2-[2-[[(5S)-5-methyl-6-oxoheptyl]amino]-2-oxoethoxy]ethoxy]ethylamino]-2-oxoethoxy]ethoxy]-4-oxoheptyl]amino]-14-oxotetradecanoic acid);14-[[(1S)-1-carboxy-4-[2-[2-[5-[2-[2-[[(5S)-5-methyl-6-oxoheptyl]amino]-2-oxoethoxy]ethoxy]-2-oxopentoxy]ethoxy]ethylamino]-4-oxobutyl]amino]-14-oxotetradecanoic acid;14-[[(1S)-1-carboxy-4-[2-[2-[5-[2-[2-[[(5S)-5-methyl-6-oxoheptyl]amino]-2-oxoethoxy]ethoxy]-2-oxopentoxy]ethoxy]ethylamino]-4-oxobutyl]amino]pentadec-14-enoic acid;methane
• PubChem CID: 158746895
• Molecular Formula: C170H313N13O52
• Molecular Weight: 3371.41 g/mol
• Exact Mass: 3369.22
• IUPAC Name: 3-amino-3-methylbutan-2-one;bis(14-[[(1S)-1-carboxy-7-[2-[2-[2-[2-[2-[[(5S)-5-methyl-6-oxoheptyl]amino]-2-oxoethoxy]ethoxy]ethylamino]-2-oxoethoxy]ethoxy]-4-oxoheptyl]amino]-14-oxotetradecanoic acid);14-[[(1S)-1-carboxy-4-[2-[2-[5-[2-[2-[[(5S)-5-methyl-6-oxoheptyl]amino]-2-oxoethoxy]ethoxy]-2-oxopentoxy]ethoxy]ethylamino]-4-oxobutyl]amino]-14-oxotetradecanoic acid;14-[[(1S)-1-carboxy-4-[2-[2-[5-[2-[2-[[(5S)-5-methyl-6-oxoheptyl]amino]-2-oxoethoxy]ethoxy]-2-oxopentoxy]ethoxy]ethylamino]-4-oxobutyl]amino]pentadec-14-enoic acid;methane
• SMILES: C.C.C.C.C=C(CCCCCCCCCCCCC(=O)O)N[C@@H](CCC(=O)NCCOCCOCC(=O)CCCOCCOCC(=O)NCCCC[C@H](C)C(C)=O)C(=O)O.CC(=O)C(C)(C)N.CC(=O)[C@@H](C)CCCCNC(=O)COCCOCCCC(=O)COCCOCCNC(=O)CC[C@H](NC(=O)CCCCCCCCCCCCC(=O)O)C(=O)O.CC(=O)[C@@H](C)CCCCNC(=O)COCCOCCNC(=O)COCCOCCCC(=O)CC[C@H](NC(=O)CCCCCCCCCCCCC(=O)O)C(=O)O.CC(=O)[C@@H](C)CCCCNC(=O)COCCOCCNC(=O)COCCOCCCC(=O)CC[C@H](NC(=O)CCCCCCCCCCCCC(=O)O)C(=O)O
• InChI: InChI=1S/C41H73N3O12.3C40H71N3O13.C5H11NO.4CH4/c1-33(35(3)45)17-14-15-23-42-39(48)32-56-30-27-53-25-16-19-36(46)31-55-29-28-54-26-24-43-38(47)22-21-37(41(51)52)44-34(2)18-12-10-8-6-4-5-7-9-11-13-20-40(49)50;1-32(33(2)44)16-13-14-22-41-38(48)31-56-29-26-53-24-15-17-34(45)30-55-28-27-54-25-23-42-36(46)21-20-35(40(51)52)43-37(47)18-11-9-7-5-3-4-6-8-10-12-19-39(49)50;2*1-32(33(2)44)16-13-14-22-41-37(47)30-56-29-27-54-25-23-42-38(48)31-55-28-26-53-24-15-17-34(45)20-21-35(40(51)52)43-36(46)18-11-9-7-5-3-4-6-8-10-12-19-39(49)50;1-4(7)5(2,3)6;;;;/h33,37,44H,2,4-32H2,1,3H3,(H,42,48)(H,43,47)(H,49,50)(H,51,52);32,35H,3-31H2,1-2H3,(H,41,48)(H,42,46)(H,43,47)(H,49,50)(H,51,52);2*32,35H,3-31H2,1-2H3,(H,41,47)(H,42,48)(H,43,46)(H,49,50)(H,51,52);6H2,1-3H3;4*1H4/t33-,37-;3*32-,35-;;;;;/m0000...../s1
• InChIKey: IMZOEGHDRQQLIL-CNVDCMNTSA-N
• XLogP: 20.43
• TPSA: 957.86 Ų
• H-Bond Donors: 21
• H-Bond Acceptors: 46
• Rotatable Bonds: 166
• Heavy Atoms: 235
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	3371.41
LogP ≤ 5	20.43
H-Bond Donors ≤ 5	21
H-Bond Acceptors ≤ 10	46

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-amino-3-methylbutan-2-one;bis(14-[[(1S)-1-carboxy-7-[2-[2-[2-[2-[2-[[(5S)-5-methyl-6-oxoheptyl]amino]-2-oxoethoxy]ethoxy]ethylamino]-2-oxoethoxy]ethoxy]-4-oxoheptyl]amino]-14-oxotetradecanoic acid);14-[[(1S)-1-carboxy-4-[2-[2-[5-[2-[2-[[(5S)-5-methyl-6-oxoheptyl]amino]-2-oxoethoxy]ethoxy]-2-oxopentoxy]ethoxy]ethylamino]-4-oxobutyl]amino]-14-oxotetradecanoic acid;14-[[(1S)-1-carboxy-4-[2-[2-[5-[2-[2-[[(5S)-5-methyl-6-oxoheptyl]amino]-2-oxoethoxy]ethoxy]-2-oxopentoxy]ethoxy]ethylamino]-4-oxobutyl]amino]pentadec-14-enoic acid;methane?

The IUPAC name of 3-amino-3-methylbutan-2-one;bis(14-[[(1S)-1-carboxy-7-[2-[2-[2-[2-[2-[[(5S)-5-methyl-6-oxoheptyl]amino]-2-oxoethoxy]ethoxy]ethylamino]-2-oxoethoxy]ethoxy]-4-oxoheptyl]amino]-14-oxotetradecanoic acid);14-[[(1S)-1-carboxy-4-[2-[2-[5-[2-[2-[[(5S)-5-methyl-6-oxoheptyl]amino]-2-oxoethoxy]ethoxy]-2-oxopentoxy]ethoxy]ethylamino]-4-oxobutyl]amino]-14-oxotetradecanoic acid;14-[[(1S)-1-carboxy-4-[2-[2-[5-[2-[2-[[(5S)-5-methyl-6-oxoheptyl]amino]-2-oxoethoxy]ethoxy]-2-oxopentoxy]ethoxy]ethylamino]-4-oxobutyl]amino]pentadec-14-enoic acid;methane (CID 158746895) is 3-amino-3-methylbutan-2-one;bis(14-[[(1S)-1-carboxy-7-[2-[2-[2-[2-[2-[[(5S)-5-methyl-6-oxoheptyl]amino]-2-oxoethoxy]ethoxy]ethylamino]-2-oxoethoxy]ethoxy]-4-oxoheptyl]amino]-14-oxotetradecanoic acid);14-[[(1S)-1-carboxy-4-[2-[2-[5-[2-[2-[[(5S)-5-methyl-6-oxoheptyl]amino]-2-oxoethoxy]ethoxy]-2-oxopentoxy]ethoxy]ethylamino]-4-oxobutyl]amino]-14-oxotetradecanoic acid;14-[[(1S)-1-carboxy-4-[2-[2-[5-[2-[2-[[(5S)-5-methyl-6-oxoheptyl]amino]-2-oxoethoxy]ethoxy]-2-oxopentoxy]ethoxy]ethylamino]-4-oxobutyl]amino]pentadec-14-enoic acid;methane.

What is the SMILES notation for 3-amino-3-methylbutan-2-one;bis(14-[[(1S)-1-carboxy-7-[2-[2-[2-[2-[2-[[(5S)-5-methyl-6-oxoheptyl]amino]-2-oxoethoxy]ethoxy]ethylamino]-2-oxoethoxy]ethoxy]-4-oxoheptyl]amino]-14-oxotetradecanoic acid);14-[[(1S)-1-carboxy-4-[2-[2-[5-[2-[2-[[(5S)-5-methyl-6-oxoheptyl]amino]-2-oxoethoxy]ethoxy]-2-oxopentoxy]ethoxy]ethylamino]-4-oxobutyl]amino]-14-oxotetradecanoic acid;14-[[(1S)-1-carboxy-4-[2-[2-[5-[2-[2-[[(5S)-5-methyl-6-oxoheptyl]amino]-2-oxoethoxy]ethoxy]-2-oxopentoxy]ethoxy]ethylamino]-4-oxobutyl]amino]pentadec-14-enoic acid;methane?

The canonical SMILES for 3-amino-3-methylbutan-2-one;bis(14-[[(1S)-1-carboxy-7-[2-[2-[2-[2-[2-[[(5S)-5-methyl-6-oxoheptyl]amino]-2-oxoethoxy]ethoxy]ethylamino]-2-oxoethoxy]ethoxy]-4-oxoheptyl]amino]-14-oxotetradecanoic acid);14-[[(1S)-1-carboxy-4-[2-[2-[5-[2-[2-[[(5S)-5-methyl-6-oxoheptyl]amino]-2-oxoethoxy]ethoxy]-2-oxopentoxy]ethoxy]ethylamino]-4-oxobutyl]amino]-14-oxotetradecanoic acid;14-[[(1S)-1-carboxy-4-[2-[2-[5-[2-[2-[[(5S)-5-methyl-6-oxoheptyl]amino]-2-oxoethoxy]ethoxy]-2-oxopentoxy]ethoxy]ethylamino]-4-oxobutyl]amino]pentadec-14-enoic acid;methane is C.C.C.C.C=C(CCCCCCCCCCCCC(=O)O)N[C@@H](CCC(=O)NCCOCCOCC(=O)CCCOCCOCC(=O)NCCCC[C@H](C)C(C)=O)C(=O)O.CC(=O)C(C)(C)N.CC(=O)[C@@H](C)CCCCNC(=O)COCCOCCCC(=O)COCCOCCNC(=O)CC[C@H](NC(=O)CCCCCCCCCCCCC(=O)O)C(=O)O.CC(=O)[C@@H](C)CCCCNC(=O)COCCOCCNC(=O)COCCOCCCC(=O)CC[C@H](NC(=O)CCCCCCCCCCCCC(=O)O)C(=O)O.CC(=O)[C@@H](C)CCCCNC(=O)COCCOCCNC(=O)COCCOCCCC(=O)CC[C@H](NC(=O)CCCCCCCCCCCCC(=O)O)C(=O)O.

What is the InChIKey of 3-amino-3-methylbutan-2-one;bis(14-[[(1S)-1-carboxy-7-[2-[2-[2-[2-[2-[[(5S)-5-methyl-6-oxoheptyl]amino]-2-oxoethoxy]ethoxy]ethylamino]-2-oxoethoxy]ethoxy]-4-oxoheptyl]amino]-14-oxotetradecanoic acid);14-[[(1S)-1-carboxy-4-[2-[2-[5-[2-[2-[[(5S)-5-methyl-6-oxoheptyl]amino]-2-oxoethoxy]ethoxy]-2-oxopentoxy]ethoxy]ethylamino]-4-oxobutyl]amino]-14-oxotetradecanoic acid;14-[[(1S)-1-carboxy-4-[2-[2-[5-[2-[2-[[(5S)-5-methyl-6-oxoheptyl]amino]-2-oxoethoxy]ethoxy]-2-oxopentoxy]ethoxy]ethylamino]-4-oxobutyl]amino]pentadec-14-enoic acid;methane?

The InChIKey is IMZOEGHDRQQLIL-CNVDCMNTSA-N. The full InChI is InChI=1S/C41H73N3O12.3C40H71N3O13.C5H11NO.4CH4/c1-33(35(3)45)17-14-15-23-42-39(48)32-56-30-27-53-25-16-19-36(46)31-55-29-28-54-26-24-43-38(47)22-21-37(41(51)52)44-34(2)18-12-10-8-6-4-5-7-9-11-13-20-40(49)50;1-32(33(2)44)16-13-14-22-41-38(48)31-56-29-26-53-24-15-17-34(45)30-55-28-27-54-25-23-42-36(46)21-20-35(40(51)52)43-37(47)18-11-9-7-5-3-4-6-8-10-12-19-39(49)50;2*1-32(33(2)44)16-13-14-22-41-37(47)30-56-29-27-54-25-23-42-38(48)31-55-28-26-53-24-15-17-34(45)20-21-35(40(51)52)43-36(46)18-11-9-7-5-3-4-6-8-10-12-19-39(49)50;1-4(7)5(2,3)6;;;;/h33,37,44H,2,4-32H2,1,3H3,(H,42,48)(H,43,47)(H,49,50)(H,51,52);32,35H,3-31H2,1-2H3,(H,41,48)(H,42,46)(H,43,47)(H,49,50)(H,51,52);2*32,35H,3-31H2,1-2H3,(H,41,47)(H,42,48)(H,43,46)(H,49,50)(H,51,52);6H2,1-3H3;4*1H4/t33-,37-;3*32-,35-;;;;;/m0000...../s1.

What are the key properties of 3-amino-3-methylbutan-2-one;bis(14-[[(1S)-1-carboxy-7-[2-[2-[2-[2-[2-[[(5S)-5-methyl-6-oxoheptyl]amino]-2-oxoethoxy]ethoxy]ethylamino]-2-oxoethoxy]ethoxy]-4-oxoheptyl]amino]-14-oxotetradecanoic acid);14-[[(1S)-1-carboxy-4-[2-[2-[5-[2-[2-[[(5S)-5-methyl-6-oxoheptyl]amino]-2-oxoethoxy]ethoxy]-2-oxopentoxy]ethoxy]ethylamino]-4-oxobutyl]amino]-14-oxotetradecanoic acid;14-[[(1S)-1-carboxy-4-[2-[2-[5-[2-[2-[[(5S)-5-methyl-6-oxoheptyl]amino]-2-oxoethoxy]ethoxy]-2-oxopentoxy]ethoxy]ethylamino]-4-oxobutyl]amino]pentadec-14-enoic acid;methane?

3-amino-3-methylbutan-2-one;bis(14-[[(1S)-1-carboxy-7-[2-[2-[2-[2-[2-[[(5S)-5-methyl-6-oxoheptyl]amino]-2-oxoethoxy]ethoxy]ethylamino]-2-oxoethoxy]ethoxy]-4-oxoheptyl]amino]-14-oxotetradecanoic acid);14-[[(1S)-1-carboxy-4-[2-[2-[5-[2-[2-[[(5S)-5-methyl-6-oxoheptyl]amino]-2-oxoethoxy]ethoxy]-2-oxopentoxy]ethoxy]ethylamino]-4-oxobutyl]amino]-14-oxotetradecanoic acid;14-[[(1S)-1-carboxy-4-[2-[2-[5-[2-[2-[[(5S)-5-methyl-6-oxoheptyl]amino]-2-oxoethoxy]ethoxy]-2-oxopentoxy]ethoxy]ethylamino]-4-oxobutyl]amino]pentadec-14-enoic acid;methane has a molecular weight of 3371.41 g/mol, XLogP of 20.43, 166 rotatable bonds, 21 hydrogen bond donors, and 46 hydrogen bond acceptors.

Where does this data come from?

All data for 3-amino-3-methylbutan-2-one;bis(14-[[(1S)-1-carboxy-7-[2-[2-[2-[2-[2-[[(5S)-5-methyl-6-oxoheptyl]amino]-2-oxoethoxy]ethoxy]ethylamino]-2-oxoethoxy]ethoxy]-4-oxoheptyl]amino]-14-oxotetradecanoic acid);14-[[(1S)-1-carboxy-4-[2-[2-[5-[2-[2-[[(5S)-5-methyl-6-oxoheptyl]amino]-2-oxoethoxy]ethoxy]-2-oxopentoxy]ethoxy]ethylamino]-4-oxobutyl]amino]-14-oxotetradecanoic acid;14-[[(1S)-1-carboxy-4-[2-[2-[5-[2-[2-[[(5S)-5-methyl-6-oxoheptyl]amino]-2-oxoethoxy]ethoxy]-2-oxopentoxy]ethoxy]ethylamino]-4-oxobutyl]amino]pentadec-14-enoic acid;methane is sourced from PubChem (CID 158746895), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).