2-[5-[[12-[[1-carboxy-10-(4-iodophenyl)-7-oxodecyl]amino]-11-[3-[2-[2-[2-[2-[[4-[3-[6-[4-(carboxymethyl)-7,10-dimethyl-1,4,7,10-tetrazacyclododec-1-yl]-5-oxohexyl]-3,4,5,13-tetrazatetracyclo[13.4.0.02,6.07,12]nonadeca-1(19),2(6),4,7,9,11,15,17-octaen-13-yl]-4-oxobutanoyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]-8,12-dioxododecanoyl]amino]pentylcarbamoylamino]pentanedioic acid

C88H131IN14O21 — CID 160621106

About 2-[5-[[12-[[1-carboxy-10-(4-iodophenyl)-7-oxodecyl]amino]-11-[3-[2-[2-[2-[2-[[4-[3-[6-[4-(carboxymethyl)-7,10-dimethyl-1,4,7,10-tetrazacyclododec-1-yl]-5-oxohexyl]-3,4,5,13-tetrazatetracyclo[13.4.0.02,6.07,12]nonadeca-1(19),2(6),4,7,9,11,15,17-octaen-13-yl]-4-oxobutanoyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]-8,12-dioxododecanoyl]amino]pentylcarbamoylamino]pentanedioic acid

2-[5-[[12-[[1-carboxy-10-(4-iodophenyl)-7-oxodecyl]amino]-11-[3-[2-[2-[2-[2-[[4-[3-[6-[4-(carboxymethyl)-7,10-dimethyl-1,4,7,10-tetrazacyclododec-1-yl]-5-oxohexyl]-3,4,5,13-tetrazatetracyclo[13.4.0.02,6.07,12]nonadeca-1(19),2(6),4,7,9,11,15,17-octaen-13-yl]-4-oxobutanoyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]-8,12-dioxododecanoyl]amino]pentylcarbamoylamino]pentanedioic acid (PubChem CID 160621106) has the molecular formula C88H131IN14O21 and a molecular weight of 1848.00 g/mol. Its IUPAC name is 2-[5-[[12-[[1-carboxy-10-(4-iodophenyl)-7-oxodecyl]amino]-11-[3-[2-[2-[2-[2-[[4-[3-[6-[4-(carboxymethyl)-7,10-dimethyl-1,4,7,10-tetrazacyclododec-1-yl]-5-oxohexyl]-3,4,5,13-tetrazatetracyclo[13.4.0.02,6.07,12]nonadeca-1(19),2(6),4,7,9,11,15,17-octaen-13-yl]-4-oxobutanoyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]-8,12-dioxododecanoyl]amino]pentylcarbamoylamino]pentanedioic acid.

Molecular Properties

• Compound Name: 2-[5-[[12-[[1-carboxy-10-(4-iodophenyl)-7-oxodecyl]amino]-11-[3-[2-[2-[2-[2-[[4-[3-[6-[4-(carboxymethyl)-7,10-dimethyl-1,4,7,10-tetrazacyclododec-1-yl]-5-oxohexyl]-3,4,5,13-tetrazatetracyclo[13.4.0.02,6.07,12]nonadeca-1(19),2(6),4,7,9,11,15,17-octaen-13-yl]-4-oxobutanoyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]-8,12-dioxododecanoyl]amino]pentylcarbamoylamino]pentanedioic acid
• PubChem CID: 160621106
• Molecular Formula: C88H131IN14O21
• Molecular Weight: 1848.00 g/mol
• Exact Mass: 1846.87
• IUPAC Name: 2-[5-[[12-[[1-carboxy-10-(4-iodophenyl)-7-oxodecyl]amino]-11-[3-[2-[2-[2-[2-[[4-[3-[6-[4-(carboxymethyl)-7,10-dimethyl-1,4,7,10-tetrazacyclododec-1-yl]-5-oxohexyl]-3,4,5,13-tetrazatetracyclo[13.4.0.02,6.07,12]nonadeca-1(19),2(6),4,7,9,11,15,17-octaen-13-yl]-4-oxobutanoyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]-8,12-dioxododecanoyl]amino]pentylcarbamoylamino]pentanedioic acid
• SMILES: CN1CCN(C)CCN(CC(=O)CCCCn2nnc3c2-c2ccccc2CN(C(=O)CCC(=O)NCCOCCOCCOCCOCCC(=O)NC(CCC(=O)CCCCCCC(=O)NCCCCCNC(=O)NC(CCC(=O)O)C(=O)O)C(=O)NC(CCCCCC(=O)CCCc2ccc(I)cc2)C(=O)O)c2ccccc2-3)CCN(CC(=O)O)CC1
• InChI: InChI=1S/C88H131IN14O21/c1-98-46-47-99(2)49-51-101(64-82(113)114)53-52-100(50-48-98)63-70(106)24-15-18-45-103-84-71-26-12-11-21-66(71)62-102(76-29-14-13-27-72(76)83(84)96-97-103)80(110)39-38-78(108)91-44-55-122-57-59-124-61-60-123-58-56-121-54-41-79(109)93-73(85(115)94-74(86(116)117)28-9-5-8-22-68(104)25-19-20-65-31-33-67(89)34-32-65)36-35-69(105)23-7-3-4-10-30-77(107)90-42-16-6-17-43-92-88(120)95-75(87(118)119)37-40-81(111)112/h11-14,21,26-27,29,31-34,73-75H,3-10,15-20,22-25,28,30,35-64H2,1-2H3,(H,90,107)(H,91,108)(H,93,109)(H,94,115)(H,111,112)(H,113,114)(H,116,117)(H,118,119)(H2,92,95,120)
• InChIKey: UHDUXQZYKXIXMW-UHFFFAOYSA-N
• XLogP: 6.91
• TPSA: 458.84 Ų
• H-Bond Donors: 10
• H-Bond Acceptors: 24
• Rotatable Bonds: 62
• Heavy Atoms: 124
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1848.00
LogP ≤ 5	6.91
H-Bond Donors ≤ 5	10
H-Bond Acceptors ≤ 10	24

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[5-[[12-[[1-carboxy-10-(4-iodophenyl)-7-oxodecyl]amino]-11-[3-[2-[2-[2-[2-[[4-[3-[6-[4-(carboxymethyl)-7,10-dimethyl-1,4,7,10-tetrazacyclododec-1-yl]-5-oxohexyl]-3,4,5,13-tetrazatetracyclo[13.4.0.02,6.07,12]nonadeca-1(19),2(6),4,7,9,11,15,17-octaen-13-yl]-4-oxobutanoyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]-8,12-dioxododecanoyl]amino]pentylcarbamoylamino]pentanedioic acid?

The IUPAC name of 2-[5-[[12-[[1-carboxy-10-(4-iodophenyl)-7-oxodecyl]amino]-11-[3-[2-[2-[2-[2-[[4-[3-[6-[4-(carboxymethyl)-7,10-dimethyl-1,4,7,10-tetrazacyclododec-1-yl]-5-oxohexyl]-3,4,5,13-tetrazatetracyclo[13.4.0.02,6.07,12]nonadeca-1(19),2(6),4,7,9,11,15,17-octaen-13-yl]-4-oxobutanoyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]-8,12-dioxododecanoyl]amino]pentylcarbamoylamino]pentanedioic acid (CID 160621106) is 2-[5-[[12-[[1-carboxy-10-(4-iodophenyl)-7-oxodecyl]amino]-11-[3-[2-[2-[2-[2-[[4-[3-[6-[4-(carboxymethyl)-7,10-dimethyl-1,4,7,10-tetrazacyclododec-1-yl]-5-oxohexyl]-3,4,5,13-tetrazatetracyclo[13.4.0.02,6.07,12]nonadeca-1(19),2(6),4,7,9,11,15,17-octaen-13-yl]-4-oxobutanoyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]-8,12-dioxododecanoyl]amino]pentylcarbamoylamino]pentanedioic acid.

What is the SMILES notation for 2-[5-[[12-[[1-carboxy-10-(4-iodophenyl)-7-oxodecyl]amino]-11-[3-[2-[2-[2-[2-[[4-[3-[6-[4-(carboxymethyl)-7,10-dimethyl-1,4,7,10-tetrazacyclododec-1-yl]-5-oxohexyl]-3,4,5,13-tetrazatetracyclo[13.4.0.02,6.07,12]nonadeca-1(19),2(6),4,7,9,11,15,17-octaen-13-yl]-4-oxobutanoyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]-8,12-dioxododecanoyl]amino]pentylcarbamoylamino]pentanedioic acid?

The canonical SMILES for 2-[5-[[12-[[1-carboxy-10-(4-iodophenyl)-7-oxodecyl]amino]-11-[3-[2-[2-[2-[2-[[4-[3-[6-[4-(carboxymethyl)-7,10-dimethyl-1,4,7,10-tetrazacyclododec-1-yl]-5-oxohexyl]-3,4,5,13-tetrazatetracyclo[13.4.0.02,6.07,12]nonadeca-1(19),2(6),4,7,9,11,15,17-octaen-13-yl]-4-oxobutanoyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]-8,12-dioxododecanoyl]amino]pentylcarbamoylamino]pentanedioic acid is CN1CCN(C)CCN(CC(=O)CCCCn2nnc3c2-c2ccccc2CN(C(=O)CCC(=O)NCCOCCOCCOCCOCCC(=O)NC(CCC(=O)CCCCCCC(=O)NCCCCCNC(=O)NC(CCC(=O)O)C(=O)O)C(=O)NC(CCCCCC(=O)CCCc2ccc(I)cc2)C(=O)O)c2ccccc2-3)CCN(CC(=O)O)CC1.

What is the InChIKey of 2-[5-[[12-[[1-carboxy-10-(4-iodophenyl)-7-oxodecyl]amino]-11-[3-[2-[2-[2-[2-[[4-[3-[6-[4-(carboxymethyl)-7,10-dimethyl-1,4,7,10-tetrazacyclododec-1-yl]-5-oxohexyl]-3,4,5,13-tetrazatetracyclo[13.4.0.02,6.07,12]nonadeca-1(19),2(6),4,7,9,11,15,17-octaen-13-yl]-4-oxobutanoyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]-8,12-dioxododecanoyl]amino]pentylcarbamoylamino]pentanedioic acid?

The InChIKey is UHDUXQZYKXIXMW-UHFFFAOYSA-N. The full InChI is InChI=1S/C88H131IN14O21/c1-98-46-47-99(2)49-51-101(64-82(113)114)53-52-100(50-48-98)63-70(106)24-15-18-45-103-84-71-26-12-11-21-66(71)62-102(76-29-14-13-27-72(76)83(84)96-97-103)80(110)39-38-78(108)91-44-55-122-57-59-124-61-60-123-58-56-121-54-41-79(109)93-73(85(115)94-74(86(116)117)28-9-5-8-22-68(104)25-19-20-65-31-33-67(89)34-32-65)36-35-69(105)23-7-3-4-10-30-77(107)90-42-16-6-17-43-92-88(120)95-75(87(118)119)37-40-81(111)112/h11-14,21,26-27,29,31-34,73-75H,3-10,15-20,22-25,28,30,35-64H2,1-2H3,(H,90,107)(H,91,108)(H,93,109)(H,94,115)(H,111,112)(H,113,114)(H,116,117)(H,118,119)(H2,92,95,120).

What are the key properties of 2-[5-[[12-[[1-carboxy-10-(4-iodophenyl)-7-oxodecyl]amino]-11-[3-[2-[2-[2-[2-[[4-[3-[6-[4-(carboxymethyl)-7,10-dimethyl-1,4,7,10-tetrazacyclododec-1-yl]-5-oxohexyl]-3,4,5,13-tetrazatetracyclo[13.4.0.02,6.07,12]nonadeca-1(19),2(6),4,7,9,11,15,17-octaen-13-yl]-4-oxobutanoyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]-8,12-dioxododecanoyl]amino]pentylcarbamoylamino]pentanedioic acid?

2-[5-[[12-[[1-carboxy-10-(4-iodophenyl)-7-oxodecyl]amino]-11-[3-[2-[2-[2-[2-[[4-[3-[6-[4-(carboxymethyl)-7,10-dimethyl-1,4,7,10-tetrazacyclododec-1-yl]-5-oxohexyl]-3,4,5,13-tetrazatetracyclo[13.4.0.02,6.07,12]nonadeca-1(19),2(6),4,7,9,11,15,17-octaen-13-yl]-4-oxobutanoyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]-8,12-dioxododecanoyl]amino]pentylcarbamoylamino]pentanedioic acid has a molecular weight of 1848.00 g/mol, XLogP of 6.91, 62 rotatable bonds, 10 hydrogen bond donors, and 24 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[5-[[12-[[1-carboxy-10-(4-iodophenyl)-7-oxodecyl]amino]-11-[3-[2-[2-[2-[2-[[4-[3-[6-[4-(carboxymethyl)-7,10-dimethyl-1,4,7,10-tetrazacyclododec-1-yl]-5-oxohexyl]-3,4,5,13-tetrazatetracyclo[13.4.0.02,6.07,12]nonadeca-1(19),2(6),4,7,9,11,15,17-octaen-13-yl]-4-oxobutanoyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]-8,12-dioxododecanoyl]amino]pentylcarbamoylamino]pentanedioic acid is sourced from PubChem (CID 160621106), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).