18-[[(1S)-1-carboxy-4-[[4-(hydroxymethyl)-5-[[4-(hydroxymethyl)-5-[(6-methyl-2,5-dioxoheptyl)amino]-2,5-dioxopentyl]amino]-2,5-dioxopentyl]amino]-4-oxobutyl]amino]-18-oxooctadecanoic acid;21-[2-[2-[2-[2-[(4R)-4-carboxy-8-methyl-2,7-dioxononoxy]ethoxy]ethylamino]-2-oxoethoxy]ethoxy]-18-oxohenicosanoic acid;14-[[(1S)-1-carboxy-4-[2-[2-[2-[2-[2-[2-[2-(3-methyl-2-oxobutoxy)ethoxy]ethoxy]ethylamino]-2-oxoethoxy]ethoxy]ethoxy]ethylamino]-4-oxobutyl]amino]-14-oxotetradecanoic acid;18-[[(2S)-1-[[(2S)-6-[2-[2-[2-[2-(3-methyl-2-oxobutoxy)ethoxy]ethylamino]-2-oxoethoxy]ethoxy]-3-oxohexan-2-yl]amino]-1-oxopropan-2-yl]amino]-18-oxooctadecanoic acid

C161H285N11O51 — CID 163569500

About 18-[[(1S)-1-carboxy-4-[[4-(hydroxymethyl)-5-[[4-(hydroxymethyl)-5-[(6-methyl-2,5-dioxoheptyl)amino]-2,5-dioxopentyl]amino]-2,5-dioxopentyl]amino]-4-oxobutyl]amino]-18-oxooctadecanoic acid;21-[2-[2-[2-[2-[(4R)-4-carboxy-8-methyl-2,7-dioxononoxy]ethoxy]ethylamino]-2-oxoethoxy]ethoxy]-18-oxohenicosanoic acid;14-[[(1S)-1-carboxy-4-[2-[2-[2-[2-[2-[2-[2-(3-methyl-2-oxobutoxy)ethoxy]ethoxy]ethylamino]-2-oxoethoxy]ethoxy]ethoxy]ethylamino]-4-oxobutyl]amino]-14-oxotetradecanoic acid;18-[[(2S)-1-[[(2S)-6-[2-[2-[2-[2-(3-methyl-2-oxobutoxy)ethoxy]ethylamino]-2-oxoethoxy]ethoxy]-3-oxohexan-2-yl]amino]-1-oxopropan-2-yl]amino]-18-oxooctadecanoic acid

18-[[(1S)-1-carboxy-4-[[4-(hydroxymethyl)-5-[[4-(hydroxymethyl)-5-[(6-methyl-2,5-dioxoheptyl)amino]-2,5-dioxopentyl]amino]-2,5-dioxopentyl]amino]-4-oxobutyl]amino]-18-oxooctadecanoic acid;21-[2-[2-[2-[2-[(4R)-4-carboxy-8-methyl-2,7-dioxononoxy]ethoxy]ethylamino]-2-oxoethoxy]ethoxy]-18-oxohenicosanoic acid;14-[[(1S)-1-carboxy-4-[2-[2-[2-[2-[2-[2-[2-(3-methyl-2-oxobutoxy)ethoxy]ethoxy]ethylamino]-2-oxoethoxy]ethoxy]ethoxy]ethylamino]-4-oxobutyl]amino]-14-oxotetradecanoic acid;18-[[(2S)-1-[[(2S)-6-[2-[2-[2-[2-(3-methyl-2-oxobutoxy)ethoxy]ethylamino]-2-oxoethoxy]ethoxy]-3-oxohexan-2-yl]amino]-1-oxopropan-2-yl]amino]-18-oxooctadecanoic acid (PubChem CID 163569500) has the molecular formula C161H285N11O51 and a molecular weight of 3191.08 g/mol. Its IUPAC name is 18-[[(1S)-1-carboxy-4-[[4-(hydroxymethyl)-5-[[4-(hydroxymethyl)-5-[(6-methyl-2,5-dioxoheptyl)amino]-2,5-dioxopentyl]amino]-2,5-dioxopentyl]amino]-4-oxobutyl]amino]-18-oxooctadecanoic acid;21-[2-[2-[2-[2-[(4R)-4-carboxy-8-methyl-2,7-dioxononoxy]ethoxy]ethylamino]-2-oxoethoxy]ethoxy]-18-oxohenicosanoic acid;14-[[(1S)-1-carboxy-4-[2-[2-[2-[2-[2-[2-[2-(3-methyl-2-oxobutoxy)ethoxy]ethoxy]ethylamino]-2-oxoethoxy]ethoxy]ethoxy]ethylamino]-4-oxobutyl]amino]-14-oxotetradecanoic acid;18-[[(2S)-1-[[(2S)-6-[2-[2-[2-[2-(3-methyl-2-oxobutoxy)ethoxy]ethylamino]-2-oxoethoxy]ethoxy]-3-oxohexan-2-yl]amino]-1-oxopropan-2-yl]amino]-18-oxooctadecanoic acid.

Molecular Properties

• Compound Name: 18-[[(1S)-1-carboxy-4-[[4-(hydroxymethyl)-5-[[4-(hydroxymethyl)-5-[(6-methyl-2,5-dioxoheptyl)amino]-2,5-dioxopentyl]amino]-2,5-dioxopentyl]amino]-4-oxobutyl]amino]-18-oxooctadecanoic acid;21-[2-[2-[2-[2-[(4R)-4-carboxy-8-methyl-2,7-dioxononoxy]ethoxy]ethylamino]-2-oxoethoxy]ethoxy]-18-oxohenicosanoic acid;14-[[(1S)-1-carboxy-4-[2-[2-[2-[2-[2-[2-[2-(3-methyl-2-oxobutoxy)ethoxy]ethoxy]ethylamino]-2-oxoethoxy]ethoxy]ethoxy]ethylamino]-4-oxobutyl]amino]-14-oxotetradecanoic acid;18-[[(2S)-1-[[(2S)-6-[2-[2-[2-[2-(3-methyl-2-oxobutoxy)ethoxy]ethylamino]-2-oxoethoxy]ethoxy]-3-oxohexan-2-yl]amino]-1-oxopropan-2-yl]amino]-18-oxooctadecanoic acid
• PubChem CID: 163569500
• Molecular Formula: C161H285N11O51
• Molecular Weight: 3191.08 g/mol
• Exact Mass: 3189.00
• IUPAC Name: 18-[[(1S)-1-carboxy-4-[[4-(hydroxymethyl)-5-[[4-(hydroxymethyl)-5-[(6-methyl-2,5-dioxoheptyl)amino]-2,5-dioxopentyl]amino]-2,5-dioxopentyl]amino]-4-oxobutyl]amino]-18-oxooctadecanoic acid;21-[2-[2-[2-[2-[(4R)-4-carboxy-8-methyl-2,7-dioxononoxy]ethoxy]ethylamino]-2-oxoethoxy]ethoxy]-18-oxohenicosanoic acid;14-[[(1S)-1-carboxy-4-[2-[2-[2-[2-[2-[2-[2-(3-methyl-2-oxobutoxy)ethoxy]ethoxy]ethylamino]-2-oxoethoxy]ethoxy]ethoxy]ethylamino]-4-oxobutyl]amino]-14-oxotetradecanoic acid;18-[[(2S)-1-[[(2S)-6-[2-[2-[2-[2-(3-methyl-2-oxobutoxy)ethoxy]ethylamino]-2-oxoethoxy]ethoxy]-3-oxohexan-2-yl]amino]-1-oxopropan-2-yl]amino]-18-oxooctadecanoic acid
• SMILES: CC(C)C(=O)CCC(=O)CNC(=O)C(CO)CC(=O)CNC(=O)C(CO)CC(=O)CNC(=O)CC[C@H](NC(=O)CCCCCCCCCCCCCCCCC(=O)O)C(=O)O.CC(C)C(=O)CC[C@H](CC(=O)COCCOCCNC(=O)COCCOCCCC(=O)CCCCCCCCCCCCCCCCC(=O)O)C(=O)O.CC(C)C(=O)COCCOCCNC(=O)COCCOCCCC(=O)[C@H](C)NC(=O)[C@H](C)NC(=O)CCCCCCCCCCCCCCCCC(=O)O.CC(C)C(=O)COCCOCCOCCNC(=O)COCCOCCOCCNC(=O)CC[C@H](NC(=O)CCCCCCCCCCCCC(=O)O)C(=O)O
• InChI: InChI=1S/C43H72N4O14.C40H73N3O11.C40H71NO12.C38H69N3O14/c1-30(2)37(53)21-19-33(50)25-45-41(58)32(29-49)24-35(52)27-46-42(59)31(28-48)23-34(51)26-44-38(54)22-20-36(43(60)61)47-39(55)17-15-13-11-9-7-5-3-4-6-8-10-12-14-16-18-40(56)57;1-32(2)36(45)30-53-28-27-52-25-23-41-38(47)31-54-29-26-51-24-19-20-35(44)33(3)43-40(50)34(4)42-37(46)21-17-15-13-11-9-7-5-6-8-10-12-14-16-18-22-39(48)49;1-33(2)37(44)22-21-34(40(48)49)30-36(43)31-52-28-27-51-25-23-41-38(45)32-53-29-26-50-24-17-19-35(42)18-15-13-11-9-7-5-3-4-6-8-10-12-14-16-20-39(46)47;1-31(2)33(42)29-54-27-25-52-23-22-51-20-18-40-36(45)30-55-28-26-53-24-21-50-19-17-39-34(43)16-15-32(38(48)49)41-35(44)13-11-9-7-5-3-4-6-8-10-12-14-37(46)47/h30-32,36,48-49H,3-29H2,1-2H3,(H,44,54)(H,45,58)(H,46,59)(H,47,55)(H,56,57)(H,60,61);32-34H,5-31H2,1-4H3,(H,41,47)(H,42,46)(H,43,50)(H,48,49);33-34H,3-32H2,1-2H3,(H,41,45)(H,46,47)(H,48,49);31-32H,3-30H2,1-2H3,(H,39,43)(H,40,45)(H,41,44)(H,46,47)(H,48,49)/t31?,32?,36-;33-,34-;34-;32-/m0010/s1
• InChIKey: FYBUZGRXGMXZRW-LGQVZZSCSA-N
• XLogP: 16.97
• TPSA: 921.58 Ų
• H-Bond Donors: 20
• H-Bond Acceptors: 44
• Rotatable Bonds: 161
• Heavy Atoms: 223
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	3191.08
LogP ≤ 5	16.97
H-Bond Donors ≤ 5	20
H-Bond Acceptors ≤ 10	44

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 18-[[(1S)-1-carboxy-4-[[4-(hydroxymethyl)-5-[[4-(hydroxymethyl)-5-[(6-methyl-2,5-dioxoheptyl)amino]-2,5-dioxopentyl]amino]-2,5-dioxopentyl]amino]-4-oxobutyl]amino]-18-oxooctadecanoic acid;21-[2-[2-[2-[2-[(4R)-4-carboxy-8-methyl-2,7-dioxononoxy]ethoxy]ethylamino]-2-oxoethoxy]ethoxy]-18-oxohenicosanoic acid;14-[[(1S)-1-carboxy-4-[2-[2-[2-[2-[2-[2-[2-(3-methyl-2-oxobutoxy)ethoxy]ethoxy]ethylamino]-2-oxoethoxy]ethoxy]ethoxy]ethylamino]-4-oxobutyl]amino]-14-oxotetradecanoic acid;18-[[(2S)-1-[[(2S)-6-[2-[2-[2-[2-(3-methyl-2-oxobutoxy)ethoxy]ethylamino]-2-oxoethoxy]ethoxy]-3-oxohexan-2-yl]amino]-1-oxopropan-2-yl]amino]-18-oxooctadecanoic acid?

The IUPAC name of 18-[[(1S)-1-carboxy-4-[[4-(hydroxymethyl)-5-[[4-(hydroxymethyl)-5-[(6-methyl-2,5-dioxoheptyl)amino]-2,5-dioxopentyl]amino]-2,5-dioxopentyl]amino]-4-oxobutyl]amino]-18-oxooctadecanoic acid;21-[2-[2-[2-[2-[(4R)-4-carboxy-8-methyl-2,7-dioxononoxy]ethoxy]ethylamino]-2-oxoethoxy]ethoxy]-18-oxohenicosanoic acid;14-[[(1S)-1-carboxy-4-[2-[2-[2-[2-[2-[2-[2-(3-methyl-2-oxobutoxy)ethoxy]ethoxy]ethylamino]-2-oxoethoxy]ethoxy]ethoxy]ethylamino]-4-oxobutyl]amino]-14-oxotetradecanoic acid;18-[[(2S)-1-[[(2S)-6-[2-[2-[2-[2-(3-methyl-2-oxobutoxy)ethoxy]ethylamino]-2-oxoethoxy]ethoxy]-3-oxohexan-2-yl]amino]-1-oxopropan-2-yl]amino]-18-oxooctadecanoic acid (CID 163569500) is 18-[[(1S)-1-carboxy-4-[[4-(hydroxymethyl)-5-[[4-(hydroxymethyl)-5-[(6-methyl-2,5-dioxoheptyl)amino]-2,5-dioxopentyl]amino]-2,5-dioxopentyl]amino]-4-oxobutyl]amino]-18-oxooctadecanoic acid;21-[2-[2-[2-[2-[(4R)-4-carboxy-8-methyl-2,7-dioxononoxy]ethoxy]ethylamino]-2-oxoethoxy]ethoxy]-18-oxohenicosanoic acid;14-[[(1S)-1-carboxy-4-[2-[2-[2-[2-[2-[2-[2-(3-methyl-2-oxobutoxy)ethoxy]ethoxy]ethylamino]-2-oxoethoxy]ethoxy]ethoxy]ethylamino]-4-oxobutyl]amino]-14-oxotetradecanoic acid;18-[[(2S)-1-[[(2S)-6-[2-[2-[2-[2-(3-methyl-2-oxobutoxy)ethoxy]ethylamino]-2-oxoethoxy]ethoxy]-3-oxohexan-2-yl]amino]-1-oxopropan-2-yl]amino]-18-oxooctadecanoic acid.

What is the SMILES notation for 18-[[(1S)-1-carboxy-4-[[4-(hydroxymethyl)-5-[[4-(hydroxymethyl)-5-[(6-methyl-2,5-dioxoheptyl)amino]-2,5-dioxopentyl]amino]-2,5-dioxopentyl]amino]-4-oxobutyl]amino]-18-oxooctadecanoic acid;21-[2-[2-[2-[2-[(4R)-4-carboxy-8-methyl-2,7-dioxononoxy]ethoxy]ethylamino]-2-oxoethoxy]ethoxy]-18-oxohenicosanoic acid;14-[[(1S)-1-carboxy-4-[2-[2-[2-[2-[2-[2-[2-(3-methyl-2-oxobutoxy)ethoxy]ethoxy]ethylamino]-2-oxoethoxy]ethoxy]ethoxy]ethylamino]-4-oxobutyl]amino]-14-oxotetradecanoic acid;18-[[(2S)-1-[[(2S)-6-[2-[2-[2-[2-(3-methyl-2-oxobutoxy)ethoxy]ethylamino]-2-oxoethoxy]ethoxy]-3-oxohexan-2-yl]amino]-1-oxopropan-2-yl]amino]-18-oxooctadecanoic acid?

The canonical SMILES for 18-[[(1S)-1-carboxy-4-[[4-(hydroxymethyl)-5-[[4-(hydroxymethyl)-5-[(6-methyl-2,5-dioxoheptyl)amino]-2,5-dioxopentyl]amino]-2,5-dioxopentyl]amino]-4-oxobutyl]amino]-18-oxooctadecanoic acid;21-[2-[2-[2-[2-[(4R)-4-carboxy-8-methyl-2,7-dioxononoxy]ethoxy]ethylamino]-2-oxoethoxy]ethoxy]-18-oxohenicosanoic acid;14-[[(1S)-1-carboxy-4-[2-[2-[2-[2-[2-[2-[2-(3-methyl-2-oxobutoxy)ethoxy]ethoxy]ethylamino]-2-oxoethoxy]ethoxy]ethoxy]ethylamino]-4-oxobutyl]amino]-14-oxotetradecanoic acid;18-[[(2S)-1-[[(2S)-6-[2-[2-[2-[2-(3-methyl-2-oxobutoxy)ethoxy]ethylamino]-2-oxoethoxy]ethoxy]-3-oxohexan-2-yl]amino]-1-oxopropan-2-yl]amino]-18-oxooctadecanoic acid is CC(C)C(=O)CCC(=O)CNC(=O)C(CO)CC(=O)CNC(=O)C(CO)CC(=O)CNC(=O)CC[C@H](NC(=O)CCCCCCCCCCCCCCCCC(=O)O)C(=O)O.CC(C)C(=O)CC[C@H](CC(=O)COCCOCCNC(=O)COCCOCCCC(=O)CCCCCCCCCCCCCCCCC(=O)O)C(=O)O.CC(C)C(=O)COCCOCCNC(=O)COCCOCCCC(=O)[C@H](C)NC(=O)[C@H](C)NC(=O)CCCCCCCCCCCCCCCCC(=O)O.CC(C)C(=O)COCCOCCOCCNC(=O)COCCOCCOCCNC(=O)CC[C@H](NC(=O)CCCCCCCCCCCCC(=O)O)C(=O)O.

What is the InChIKey of 18-[[(1S)-1-carboxy-4-[[4-(hydroxymethyl)-5-[[4-(hydroxymethyl)-5-[(6-methyl-2,5-dioxoheptyl)amino]-2,5-dioxopentyl]amino]-2,5-dioxopentyl]amino]-4-oxobutyl]amino]-18-oxooctadecanoic acid;21-[2-[2-[2-[2-[(4R)-4-carboxy-8-methyl-2,7-dioxononoxy]ethoxy]ethylamino]-2-oxoethoxy]ethoxy]-18-oxohenicosanoic acid;14-[[(1S)-1-carboxy-4-[2-[2-[2-[2-[2-[2-[2-(3-methyl-2-oxobutoxy)ethoxy]ethoxy]ethylamino]-2-oxoethoxy]ethoxy]ethoxy]ethylamino]-4-oxobutyl]amino]-14-oxotetradecanoic acid;18-[[(2S)-1-[[(2S)-6-[2-[2-[2-[2-(3-methyl-2-oxobutoxy)ethoxy]ethylamino]-2-oxoethoxy]ethoxy]-3-oxohexan-2-yl]amino]-1-oxopropan-2-yl]amino]-18-oxooctadecanoic acid?

The InChIKey is FYBUZGRXGMXZRW-LGQVZZSCSA-N. The full InChI is InChI=1S/C43H72N4O14.C40H73N3O11.C40H71NO12.C38H69N3O14/c1-30(2)37(53)21-19-33(50)25-45-41(58)32(29-49)24-35(52)27-46-42(59)31(28-48)23-34(51)26-44-38(54)22-20-36(43(60)61)47-39(55)17-15-13-11-9-7-5-3-4-6-8-10-12-14-16-18-40(56)57;1-32(2)36(45)30-53-28-27-52-25-23-41-38(47)31-54-29-26-51-24-19-20-35(44)33(3)43-40(50)34(4)42-37(46)21-17-15-13-11-9-7-5-6-8-10-12-14-16-18-22-39(48)49;1-33(2)37(44)22-21-34(40(48)49)30-36(43)31-52-28-27-51-25-23-41-38(45)32-53-29-26-50-24-17-19-35(42)18-15-13-11-9-7-5-3-4-6-8-10-12-14-16-20-39(46)47;1-31(2)33(42)29-54-27-25-52-23-22-51-20-18-40-36(45)30-55-28-26-53-24-21-50-19-17-39-34(43)16-15-32(38(48)49)41-35(44)13-11-9-7-5-3-4-6-8-10-12-14-37(46)47/h30-32,36,48-49H,3-29H2,1-2H3,(H,44,54)(H,45,58)(H,46,59)(H,47,55)(H,56,57)(H,60,61);32-34H,5-31H2,1-4H3,(H,41,47)(H,42,46)(H,43,50)(H,48,49);33-34H,3-32H2,1-2H3,(H,41,45)(H,46,47)(H,48,49);31-32H,3-30H2,1-2H3,(H,39,43)(H,40,45)(H,41,44)(H,46,47)(H,48,49)/t31?,32?,36-;33-,34-;34-;32-/m0010/s1.

What are the key properties of 18-[[(1S)-1-carboxy-4-[[4-(hydroxymethyl)-5-[[4-(hydroxymethyl)-5-[(6-methyl-2,5-dioxoheptyl)amino]-2,5-dioxopentyl]amino]-2,5-dioxopentyl]amino]-4-oxobutyl]amino]-18-oxooctadecanoic acid;21-[2-[2-[2-[2-[(4R)-4-carboxy-8-methyl-2,7-dioxononoxy]ethoxy]ethylamino]-2-oxoethoxy]ethoxy]-18-oxohenicosanoic acid;14-[[(1S)-1-carboxy-4-[2-[2-[2-[2-[2-[2-[2-(3-methyl-2-oxobutoxy)ethoxy]ethoxy]ethylamino]-2-oxoethoxy]ethoxy]ethoxy]ethylamino]-4-oxobutyl]amino]-14-oxotetradecanoic acid;18-[[(2S)-1-[[(2S)-6-[2-[2-[2-[2-(3-methyl-2-oxobutoxy)ethoxy]ethylamino]-2-oxoethoxy]ethoxy]-3-oxohexan-2-yl]amino]-1-oxopropan-2-yl]amino]-18-oxooctadecanoic acid?

18-[[(1S)-1-carboxy-4-[[4-(hydroxymethyl)-5-[[4-(hydroxymethyl)-5-[(6-methyl-2,5-dioxoheptyl)amino]-2,5-dioxopentyl]amino]-2,5-dioxopentyl]amino]-4-oxobutyl]amino]-18-oxooctadecanoic acid;21-[2-[2-[2-[2-[(4R)-4-carboxy-8-methyl-2,7-dioxononoxy]ethoxy]ethylamino]-2-oxoethoxy]ethoxy]-18-oxohenicosanoic acid;14-[[(1S)-1-carboxy-4-[2-[2-[2-[2-[2-[2-[2-(3-methyl-2-oxobutoxy)ethoxy]ethoxy]ethylamino]-2-oxoethoxy]ethoxy]ethoxy]ethylamino]-4-oxobutyl]amino]-14-oxotetradecanoic acid;18-[[(2S)-1-[[(2S)-6-[2-[2-[2-[2-(3-methyl-2-oxobutoxy)ethoxy]ethylamino]-2-oxoethoxy]ethoxy]-3-oxohexan-2-yl]amino]-1-oxopropan-2-yl]amino]-18-oxooctadecanoic acid has a molecular weight of 3191.08 g/mol, XLogP of 16.97, 161 rotatable bonds, 20 hydrogen bond donors, and 44 hydrogen bond acceptors.

Where does this data come from?

All data for 18-[[(1S)-1-carboxy-4-[[4-(hydroxymethyl)-5-[[4-(hydroxymethyl)-5-[(6-methyl-2,5-dioxoheptyl)amino]-2,5-dioxopentyl]amino]-2,5-dioxopentyl]amino]-4-oxobutyl]amino]-18-oxooctadecanoic acid;21-[2-[2-[2-[2-[(4R)-4-carboxy-8-methyl-2,7-dioxononoxy]ethoxy]ethylamino]-2-oxoethoxy]ethoxy]-18-oxohenicosanoic acid;14-[[(1S)-1-carboxy-4-[2-[2-[2-[2-[2-[2-[2-(3-methyl-2-oxobutoxy)ethoxy]ethoxy]ethylamino]-2-oxoethoxy]ethoxy]ethoxy]ethylamino]-4-oxobutyl]amino]-14-oxotetradecanoic acid;18-[[(2S)-1-[[(2S)-6-[2-[2-[2-[2-(3-methyl-2-oxobutoxy)ethoxy]ethylamino]-2-oxoethoxy]ethoxy]-3-oxohexan-2-yl]amino]-1-oxopropan-2-yl]amino]-18-oxooctadecanoic acid is sourced from PubChem (CID 163569500), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).