6-[[6-[2-[2-[[6-[[11-[[11-[(3-azido-1-carboxypropyl)amino]-11-oxoundecyl]amino]-11-oxoundecyl]amino]-5-[[2-[2-[6-carboxy-5-[[6-carboxy-2-(carboxymethyl)-5-[[2-(carboxymethyl)-4-oxopentanoyl]amino]-4-oxohexanoyl]amino]-4-oxohexoxy]ethoxy]acetyl]amino]-6-oxohexyl]amino]-2-oxoethoxy]ethoxy]-1-carboxy-3-oxohexan-2-yl]carbamoyl]-3-[[2-(carboxymethyl)-4-oxopentanoyl]amino]-4-oxooctanedioic acid

C86H134N12O37 — CID 162182268

About 6-[[6-[2-[2-[[6-[[11-[[11-[(3-azido-1-carboxypropyl)amino]-11-oxoundecyl]amino]-11-oxoundecyl]amino]-5-[[2-[2-[6-carboxy-5-[[6-carboxy-2-(carboxymethyl)-5-[[2-(carboxymethyl)-4-oxopentanoyl]amino]-4-oxohexanoyl]amino]-4-oxohexoxy]ethoxy]acetyl]amino]-6-oxohexyl]amino]-2-oxoethoxy]ethoxy]-1-carboxy-3-oxohexan-2-yl]carbamoyl]-3-[[2-(carboxymethyl)-4-oxopentanoyl]amino]-4-oxooctanedioic acid

6-[[6-[2-[2-[[6-[[11-[[11-[(3-azido-1-carboxypropyl)amino]-11-oxoundecyl]amino]-11-oxoundecyl]amino]-5-[[2-[2-[6-carboxy-5-[[6-carboxy-2-(carboxymethyl)-5-[[2-(carboxymethyl)-4-oxopentanoyl]amino]-4-oxohexanoyl]amino]-4-oxohexoxy]ethoxy]acetyl]amino]-6-oxohexyl]amino]-2-oxoethoxy]ethoxy]-1-carboxy-3-oxohexan-2-yl]carbamoyl]-3-[[2-(carboxymethyl)-4-oxopentanoyl]amino]-4-oxooctanedioic acid (PubChem CID 162182268) has the molecular formula C86H134N12O37 and a molecular weight of 1928.06 g/mol. Its IUPAC name is 6-[[6-[2-[2-[[6-[[11-[[11-[(3-azido-1-carboxypropyl)amino]-11-oxoundecyl]amino]-11-oxoundecyl]amino]-5-[[2-[2-[6-carboxy-5-[[6-carboxy-2-(carboxymethyl)-5-[[2-(carboxymethyl)-4-oxopentanoyl]amino]-4-oxohexanoyl]amino]-4-oxohexoxy]ethoxy]acetyl]amino]-6-oxohexyl]amino]-2-oxoethoxy]ethoxy]-1-carboxy-3-oxohexan-2-yl]carbamoyl]-3-[[2-(carboxymethyl)-4-oxopentanoyl]amino]-4-oxooctanedioic acid.

Molecular Properties

• Compound Name: 6-[[6-[2-[2-[[6-[[11-[[11-[(3-azido-1-carboxypropyl)amino]-11-oxoundecyl]amino]-11-oxoundecyl]amino]-5-[[2-[2-[6-carboxy-5-[[6-carboxy-2-(carboxymethyl)-5-[[2-(carboxymethyl)-4-oxopentanoyl]amino]-4-oxohexanoyl]amino]-4-oxohexoxy]ethoxy]acetyl]amino]-6-oxohexyl]amino]-2-oxoethoxy]ethoxy]-1-carboxy-3-oxohexan-2-yl]carbamoyl]-3-[[2-(carboxymethyl)-4-oxopentanoyl]amino]-4-oxooctanedioic acid
• PubChem CID: 162182268
• Molecular Formula: C86H134N12O37
• Molecular Weight: 1928.06 g/mol
• Exact Mass: 1926.90
• IUPAC Name: 6-[[6-[2-[2-[[6-[[11-[[11-[(3-azido-1-carboxypropyl)amino]-11-oxoundecyl]amino]-11-oxoundecyl]amino]-5-[[2-[2-[6-carboxy-5-[[6-carboxy-2-(carboxymethyl)-5-[[2-(carboxymethyl)-4-oxopentanoyl]amino]-4-oxohexanoyl]amino]-4-oxohexoxy]ethoxy]acetyl]amino]-6-oxohexyl]amino]-2-oxoethoxy]ethoxy]-1-carboxy-3-oxohexan-2-yl]carbamoyl]-3-[[2-(carboxymethyl)-4-oxopentanoyl]amino]-4-oxooctanedioic acid
• SMILES: CC(=O)CC(CC(=O)O)C(=O)NC(CC(=O)O)C(=O)CC(CC(=O)O)C(=O)NC(CC(=O)O)C(=O)CCCOCCOCC(=O)NCCCCC(NC(=O)COCCOCCCC(=O)C(CC(=O)O)NC(=O)C(CC(=O)O)CC(=O)C(CC(=O)O)NC(=O)C(CC(C)=O)CC(=O)O)C(=O)NCCCCCCCCCCC(=O)NCCCCCCCCCCC(=O)NC(CCN=[N+]=[N-])C(=O)O
• InChI: InChI=1S/C86H134N12O37/c1-53(99)39-55(43-73(109)110)81(125)96-63(49-79(121)122)67(103)41-57(45-75(113)114)83(127)94-61(47-77(117)118)65(101)24-21-33-132-35-37-134-51-71(107)89-30-20-17-23-59(85(129)90-31-19-14-10-6-3-7-11-15-26-69(105)88-29-18-13-9-5-4-8-12-16-27-70(106)93-60(86(130)131)28-32-91-98-87)92-72(108)52-135-38-36-133-34-22-25-66(102)62(48-78(119)120)95-84(128)58(46-76(115)116)42-68(104)64(50-80(123)124)97-82(126)56(40-54(2)100)44-74(111)112/h55-64H,3-52H2,1-2H3,(H,88,105)(H,89,107)(H,90,129)(H,92,108)(H,93,106)(H,94,127)(H,95,128)(H,96,125)(H,97,126)(H,109,110)(H,111,112)(H,113,114)(H,115,116)(H,117,118)(H,119,120)(H,121,122)(H,123,124)(H,130,131)
• InChIKey: ZPENRHAWCADBIX-UHFFFAOYSA-N
• XLogP: 2.12
• TPSA: 785.70 Ų
• H-Bond Donors: 18
• H-Bond Acceptors: 29
• Rotatable Bonds: 88
• Heavy Atoms: 135
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1928.06
LogP ≤ 5	2.12
H-Bond Donors ≤ 5	18
H-Bond Acceptors ≤ 10	29

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Azido_group', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_3', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 6-[[6-[2-[2-[[6-[[11-[[11-[(3-azido-1-carboxypropyl)amino]-11-oxoundecyl]amino]-11-oxoundecyl]amino]-5-[[2-[2-[6-carboxy-5-[[6-carboxy-2-(carboxymethyl)-5-[[2-(carboxymethyl)-4-oxopentanoyl]amino]-4-oxohexanoyl]amino]-4-oxohexoxy]ethoxy]acetyl]amino]-6-oxohexyl]amino]-2-oxoethoxy]ethoxy]-1-carboxy-3-oxohexan-2-yl]carbamoyl]-3-[[2-(carboxymethyl)-4-oxopentanoyl]amino]-4-oxooctanedioic acid?

The IUPAC name of 6-[[6-[2-[2-[[6-[[11-[[11-[(3-azido-1-carboxypropyl)amino]-11-oxoundecyl]amino]-11-oxoundecyl]amino]-5-[[2-[2-[6-carboxy-5-[[6-carboxy-2-(carboxymethyl)-5-[[2-(carboxymethyl)-4-oxopentanoyl]amino]-4-oxohexanoyl]amino]-4-oxohexoxy]ethoxy]acetyl]amino]-6-oxohexyl]amino]-2-oxoethoxy]ethoxy]-1-carboxy-3-oxohexan-2-yl]carbamoyl]-3-[[2-(carboxymethyl)-4-oxopentanoyl]amino]-4-oxooctanedioic acid (CID 162182268) is 6-[[6-[2-[2-[[6-[[11-[[11-[(3-azido-1-carboxypropyl)amino]-11-oxoundecyl]amino]-11-oxoundecyl]amino]-5-[[2-[2-[6-carboxy-5-[[6-carboxy-2-(carboxymethyl)-5-[[2-(carboxymethyl)-4-oxopentanoyl]amino]-4-oxohexanoyl]amino]-4-oxohexoxy]ethoxy]acetyl]amino]-6-oxohexyl]amino]-2-oxoethoxy]ethoxy]-1-carboxy-3-oxohexan-2-yl]carbamoyl]-3-[[2-(carboxymethyl)-4-oxopentanoyl]amino]-4-oxooctanedioic acid.

What is the SMILES notation for 6-[[6-[2-[2-[[6-[[11-[[11-[(3-azido-1-carboxypropyl)amino]-11-oxoundecyl]amino]-11-oxoundecyl]amino]-5-[[2-[2-[6-carboxy-5-[[6-carboxy-2-(carboxymethyl)-5-[[2-(carboxymethyl)-4-oxopentanoyl]amino]-4-oxohexanoyl]amino]-4-oxohexoxy]ethoxy]acetyl]amino]-6-oxohexyl]amino]-2-oxoethoxy]ethoxy]-1-carboxy-3-oxohexan-2-yl]carbamoyl]-3-[[2-(carboxymethyl)-4-oxopentanoyl]amino]-4-oxooctanedioic acid?

The canonical SMILES for 6-[[6-[2-[2-[[6-[[11-[[11-[(3-azido-1-carboxypropyl)amino]-11-oxoundecyl]amino]-11-oxoundecyl]amino]-5-[[2-[2-[6-carboxy-5-[[6-carboxy-2-(carboxymethyl)-5-[[2-(carboxymethyl)-4-oxopentanoyl]amino]-4-oxohexanoyl]amino]-4-oxohexoxy]ethoxy]acetyl]amino]-6-oxohexyl]amino]-2-oxoethoxy]ethoxy]-1-carboxy-3-oxohexan-2-yl]carbamoyl]-3-[[2-(carboxymethyl)-4-oxopentanoyl]amino]-4-oxooctanedioic acid is CC(=O)CC(CC(=O)O)C(=O)NC(CC(=O)O)C(=O)CC(CC(=O)O)C(=O)NC(CC(=O)O)C(=O)CCCOCCOCC(=O)NCCCCC(NC(=O)COCCOCCCC(=O)C(CC(=O)O)NC(=O)C(CC(=O)O)CC(=O)C(CC(=O)O)NC(=O)C(CC(C)=O)CC(=O)O)C(=O)NCCCCCCCCCCC(=O)NCCCCCCCCCCC(=O)NC(CCN=[N+]=[N-])C(=O)O.

What is the InChIKey of 6-[[6-[2-[2-[[6-[[11-[[11-[(3-azido-1-carboxypropyl)amino]-11-oxoundecyl]amino]-11-oxoundecyl]amino]-5-[[2-[2-[6-carboxy-5-[[6-carboxy-2-(carboxymethyl)-5-[[2-(carboxymethyl)-4-oxopentanoyl]amino]-4-oxohexanoyl]amino]-4-oxohexoxy]ethoxy]acetyl]amino]-6-oxohexyl]amino]-2-oxoethoxy]ethoxy]-1-carboxy-3-oxohexan-2-yl]carbamoyl]-3-[[2-(carboxymethyl)-4-oxopentanoyl]amino]-4-oxooctanedioic acid?

The InChIKey is ZPENRHAWCADBIX-UHFFFAOYSA-N. The full InChI is InChI=1S/C86H134N12O37/c1-53(99)39-55(43-73(109)110)81(125)96-63(49-79(121)122)67(103)41-57(45-75(113)114)83(127)94-61(47-77(117)118)65(101)24-21-33-132-35-37-134-51-71(107)89-30-20-17-23-59(85(129)90-31-19-14-10-6-3-7-11-15-26-69(105)88-29-18-13-9-5-4-8-12-16-27-70(106)93-60(86(130)131)28-32-91-98-87)92-72(108)52-135-38-36-133-34-22-25-66(102)62(48-78(119)120)95-84(128)58(46-76(115)116)42-68(104)64(50-80(123)124)97-82(126)56(40-54(2)100)44-74(111)112/h55-64H,3-52H2,1-2H3,(H,88,105)(H,89,107)(H,90,129)(H,92,108)(H,93,106)(H,94,127)(H,95,128)(H,96,125)(H,97,126)(H,109,110)(H,111,112)(H,113,114)(H,115,116)(H,117,118)(H,119,120)(H,121,122)(H,123,124)(H,130,131).

What are the key properties of 6-[[6-[2-[2-[[6-[[11-[[11-[(3-azido-1-carboxypropyl)amino]-11-oxoundecyl]amino]-11-oxoundecyl]amino]-5-[[2-[2-[6-carboxy-5-[[6-carboxy-2-(carboxymethyl)-5-[[2-(carboxymethyl)-4-oxopentanoyl]amino]-4-oxohexanoyl]amino]-4-oxohexoxy]ethoxy]acetyl]amino]-6-oxohexyl]amino]-2-oxoethoxy]ethoxy]-1-carboxy-3-oxohexan-2-yl]carbamoyl]-3-[[2-(carboxymethyl)-4-oxopentanoyl]amino]-4-oxooctanedioic acid?

6-[[6-[2-[2-[[6-[[11-[[11-[(3-azido-1-carboxypropyl)amino]-11-oxoundecyl]amino]-11-oxoundecyl]amino]-5-[[2-[2-[6-carboxy-5-[[6-carboxy-2-(carboxymethyl)-5-[[2-(carboxymethyl)-4-oxopentanoyl]amino]-4-oxohexanoyl]amino]-4-oxohexoxy]ethoxy]acetyl]amino]-6-oxohexyl]amino]-2-oxoethoxy]ethoxy]-1-carboxy-3-oxohexan-2-yl]carbamoyl]-3-[[2-(carboxymethyl)-4-oxopentanoyl]amino]-4-oxooctanedioic acid has a molecular weight of 1928.06 g/mol, XLogP of 2.12, 88 rotatable bonds, 18 hydrogen bond donors, and 29 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[[6-[2-[2-[[6-[[11-[[11-[(3-azido-1-carboxypropyl)amino]-11-oxoundecyl]amino]-11-oxoundecyl]amino]-5-[[2-[2-[6-carboxy-5-[[6-carboxy-2-(carboxymethyl)-5-[[2-(carboxymethyl)-4-oxopentanoyl]amino]-4-oxohexanoyl]amino]-4-oxohexoxy]ethoxy]acetyl]amino]-6-oxohexyl]amino]-2-oxoethoxy]ethoxy]-1-carboxy-3-oxohexan-2-yl]carbamoyl]-3-[[2-(carboxymethyl)-4-oxopentanoyl]amino]-4-oxooctanedioic acid is sourced from PubChem (CID 162182268), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).