2-[[2-[3-[2-[2-[2-[2-[[4-[3-[3-[[2-[2-[2-[2-aminoethyl(carboxymethyl)amino]ethyl-(carboxymethyl)amino]ethyl-ethylamino]acetyl]amino]propyl]-3,4,5,13-tetrazatetracyclo[13.4.0.02,6.07,12]nonadeca-1(19),4,7,9,11,15,17-heptaen-13-yl]-4-oxobutanoyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]-5-[[6-[[4-[4-[amino(hydroxy)phosphoryl]oxybutylamino]-4-oxobutyl]amino]-6-oxohexyl]amino]-5-oxopentanoyl]amino]-6-[4-(4-iodophenyl)butanoylamino]hexanoic acid

C82H129IN17O22P — CID 139575065

About 2-[[2-[3-[2-[2-[2-[2-[[4-[3-[3-[[2-[2-[2-[2-aminoethyl(carboxymethyl)amino]ethyl-(carboxymethyl)amino]ethyl-ethylamino]acetyl]amino]propyl]-3,4,5,13-tetrazatetracyclo[13.4.0.02,6.07,12]nonadeca-1(19),4,7,9,11,15,17-heptaen-13-yl]-4-oxobutanoyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]-5-[[6-[[4-[4-[amino(hydroxy)phosphoryl]oxybutylamino]-4-oxobutyl]amino]-6-oxohexyl]amino]-5-oxopentanoyl]amino]-6-[4-(4-iodophenyl)butanoylamino]hexanoic acid

2-[[2-[3-[2-[2-[2-[2-[[4-[3-[3-[[2-[2-[2-[2-aminoethyl(carboxymethyl)amino]ethyl-(carboxymethyl)amino]ethyl-ethylamino]acetyl]amino]propyl]-3,4,5,13-tetrazatetracyclo[13.4.0.02,6.07,12]nonadeca-1(19),4,7,9,11,15,17-heptaen-13-yl]-4-oxobutanoyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]-5-[[6-[[4-[4-[amino(hydroxy)phosphoryl]oxybutylamino]-4-oxobutyl]amino]-6-oxohexyl]amino]-5-oxopentanoyl]amino]-6-[4-(4-iodophenyl)butanoylamino]hexanoic acid (PubChem CID 139575065) has the molecular formula C82H129IN17O22P and a molecular weight of 1862.91 g/mol. Its IUPAC name is 2-[[2-[3-[2-[2-[2-[2-[[4-[3-[3-[[2-[2-[2-[2-aminoethyl(carboxymethyl)amino]ethyl-(carboxymethyl)amino]ethyl-ethylamino]acetyl]amino]propyl]-3,4,5,13-tetrazatetracyclo[13.4.0.02,6.07,12]nonadeca-1(19),4,7,9,11,15,17-heptaen-13-yl]-4-oxobutanoyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]-5-[[6-[[4-[4-[amino(hydroxy)phosphoryl]oxybutylamino]-4-oxobutyl]amino]-6-oxohexyl]amino]-5-oxopentanoyl]amino]-6-[4-(4-iodophenyl)butanoylamino]hexanoic acid.

Molecular Properties

• Compound Name: 2-[[2-[3-[2-[2-[2-[2-[[4-[3-[3-[[2-[2-[2-[2-aminoethyl(carboxymethyl)amino]ethyl-(carboxymethyl)amino]ethyl-ethylamino]acetyl]amino]propyl]-3,4,5,13-tetrazatetracyclo[13.4.0.02,6.07,12]nonadeca-1(19),4,7,9,11,15,17-heptaen-13-yl]-4-oxobutanoyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]-5-[[6-[[4-[4-[amino(hydroxy)phosphoryl]oxybutylamino]-4-oxobutyl]amino]-6-oxohexyl]amino]-5-oxopentanoyl]amino]-6-[4-(4-iodophenyl)butanoylamino]hexanoic acid
• PubChem CID: 139575065
• Molecular Formula: C82H129IN17O22P
• Molecular Weight: 1862.91 g/mol
• Exact Mass: 1861.83
• IUPAC Name: 2-[[2-[3-[2-[2-[2-[2-[[4-[3-[3-[[2-[2-[2-[2-aminoethyl(carboxymethyl)amino]ethyl-(carboxymethyl)amino]ethyl-ethylamino]acetyl]amino]propyl]-3,4,5,13-tetrazatetracyclo[13.4.0.02,6.07,12]nonadeca-1(19),4,7,9,11,15,17-heptaen-13-yl]-4-oxobutanoyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]-5-[[6-[[4-[4-[amino(hydroxy)phosphoryl]oxybutylamino]-4-oxobutyl]amino]-6-oxohexyl]amino]-5-oxopentanoyl]amino]-6-[4-(4-iodophenyl)butanoylamino]hexanoic acid
• SMILES: CCN(CCN(CCN(CCN)CC(=O)O)CC(=O)O)CC(=O)NCCCN1N=NC2c3ccccc3N(C(=O)CCC(=O)NCCOCCOCCOCCOCCC(=O)NC(CCC(=O)NCCCCCC(=O)NCCCC(=O)NCCCCOP(N)(=O)O)C(=O)NC(CCCCNC(=O)CCCc3ccc(I)cc3)C(=O)O)Cc3ccccc3C21
• InChI: InChI=1S/C82H129IN17O22P/c1-2-96(44-45-98(60-78(111)112)47-46-97(43-35-84)59-77(109)110)58-75(107)90-40-16-42-100-80-64-19-6-5-18-62(64)57-99(68-22-8-7-20-65(68)79(80)94-95-100)76(108)33-32-73(105)91-41-50-119-52-54-121-56-55-120-53-51-118-49-34-74(106)92-66(81(113)93-67(82(114)115)21-9-11-37-86-70(102)24-14-17-61-26-28-63(83)29-27-61)30-31-72(104)88-36-10-3-4-23-69(101)89-39-15-25-71(103)87-38-12-13-48-122-123(85,116)117/h5-8,18-20,22,26-29,66-67,79-80H,2-4,9-17,21,23-25,30-60,84H2,1H3,(H,86,102)(H,87,103)(H,88,104)(H,89,101)(H,90,107)(H,91,105)(H,92,106)(H,93,113)(H,109,110)(H,111,112)(H,114,115)(H3,85,116,117)
• InChIKey: SFGJXSYBCOQCFW-UHFFFAOYSA-N
• XLogP: 3.20
• TPSA: 538.18 Ų
• H-Bond Donors: 14
• H-Bond Acceptors: 25
• Rotatable Bonds: 69
• Heavy Atoms: 123
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1862.91
LogP ≤ 5	3.20
H-Bond Donors ≤ 5	14
H-Bond Acceptors ≤ 10	25

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[[2-[3-[2-[2-[2-[2-[[4-[3-[3-[[2-[2-[2-[2-aminoethyl(carboxymethyl)amino]ethyl-(carboxymethyl)amino]ethyl-ethylamino]acetyl]amino]propyl]-3,4,5,13-tetrazatetracyclo[13.4.0.02,6.07,12]nonadeca-1(19),4,7,9,11,15,17-heptaen-13-yl]-4-oxobutanoyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]-5-[[6-[[4-[4-[amino(hydroxy)phosphoryl]oxybutylamino]-4-oxobutyl]amino]-6-oxohexyl]amino]-5-oxopentanoyl]amino]-6-[4-(4-iodophenyl)butanoylamino]hexanoic acid?

The IUPAC name of 2-[[2-[3-[2-[2-[2-[2-[[4-[3-[3-[[2-[2-[2-[2-aminoethyl(carboxymethyl)amino]ethyl-(carboxymethyl)amino]ethyl-ethylamino]acetyl]amino]propyl]-3,4,5,13-tetrazatetracyclo[13.4.0.02,6.07,12]nonadeca-1(19),4,7,9,11,15,17-heptaen-13-yl]-4-oxobutanoyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]-5-[[6-[[4-[4-[amino(hydroxy)phosphoryl]oxybutylamino]-4-oxobutyl]amino]-6-oxohexyl]amino]-5-oxopentanoyl]amino]-6-[4-(4-iodophenyl)butanoylamino]hexanoic acid (CID 139575065) is 2-[[2-[3-[2-[2-[2-[2-[[4-[3-[3-[[2-[2-[2-[2-aminoethyl(carboxymethyl)amino]ethyl-(carboxymethyl)amino]ethyl-ethylamino]acetyl]amino]propyl]-3,4,5,13-tetrazatetracyclo[13.4.0.02,6.07,12]nonadeca-1(19),4,7,9,11,15,17-heptaen-13-yl]-4-oxobutanoyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]-5-[[6-[[4-[4-[amino(hydroxy)phosphoryl]oxybutylamino]-4-oxobutyl]amino]-6-oxohexyl]amino]-5-oxopentanoyl]amino]-6-[4-(4-iodophenyl)butanoylamino]hexanoic acid.

What is the SMILES notation for 2-[[2-[3-[2-[2-[2-[2-[[4-[3-[3-[[2-[2-[2-[2-aminoethyl(carboxymethyl)amino]ethyl-(carboxymethyl)amino]ethyl-ethylamino]acetyl]amino]propyl]-3,4,5,13-tetrazatetracyclo[13.4.0.02,6.07,12]nonadeca-1(19),4,7,9,11,15,17-heptaen-13-yl]-4-oxobutanoyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]-5-[[6-[[4-[4-[amino(hydroxy)phosphoryl]oxybutylamino]-4-oxobutyl]amino]-6-oxohexyl]amino]-5-oxopentanoyl]amino]-6-[4-(4-iodophenyl)butanoylamino]hexanoic acid?

The canonical SMILES for 2-[[2-[3-[2-[2-[2-[2-[[4-[3-[3-[[2-[2-[2-[2-aminoethyl(carboxymethyl)amino]ethyl-(carboxymethyl)amino]ethyl-ethylamino]acetyl]amino]propyl]-3,4,5,13-tetrazatetracyclo[13.4.0.02,6.07,12]nonadeca-1(19),4,7,9,11,15,17-heptaen-13-yl]-4-oxobutanoyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]-5-[[6-[[4-[4-[amino(hydroxy)phosphoryl]oxybutylamino]-4-oxobutyl]amino]-6-oxohexyl]amino]-5-oxopentanoyl]amino]-6-[4-(4-iodophenyl)butanoylamino]hexanoic acid is CCN(CCN(CCN(CCN)CC(=O)O)CC(=O)O)CC(=O)NCCCN1N=NC2c3ccccc3N(C(=O)CCC(=O)NCCOCCOCCOCCOCCC(=O)NC(CCC(=O)NCCCCCC(=O)NCCCC(=O)NCCCCOP(N)(=O)O)C(=O)NC(CCCCNC(=O)CCCc3ccc(I)cc3)C(=O)O)Cc3ccccc3C21.

What is the InChIKey of 2-[[2-[3-[2-[2-[2-[2-[[4-[3-[3-[[2-[2-[2-[2-aminoethyl(carboxymethyl)amino]ethyl-(carboxymethyl)amino]ethyl-ethylamino]acetyl]amino]propyl]-3,4,5,13-tetrazatetracyclo[13.4.0.02,6.07,12]nonadeca-1(19),4,7,9,11,15,17-heptaen-13-yl]-4-oxobutanoyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]-5-[[6-[[4-[4-[amino(hydroxy)phosphoryl]oxybutylamino]-4-oxobutyl]amino]-6-oxohexyl]amino]-5-oxopentanoyl]amino]-6-[4-(4-iodophenyl)butanoylamino]hexanoic acid?

The InChIKey is SFGJXSYBCOQCFW-UHFFFAOYSA-N. The full InChI is InChI=1S/C82H129IN17O22P/c1-2-96(44-45-98(60-78(111)112)47-46-97(43-35-84)59-77(109)110)58-75(107)90-40-16-42-100-80-64-19-6-5-18-62(64)57-99(68-22-8-7-20-65(68)79(80)94-95-100)76(108)33-32-73(105)91-41-50-119-52-54-121-56-55-120-53-51-118-49-34-74(106)92-66(81(113)93-67(82(114)115)21-9-11-37-86-70(102)24-14-17-61-26-28-63(83)29-27-61)30-31-72(104)88-36-10-3-4-23-69(101)89-39-15-25-71(103)87-38-12-13-48-122-123(85,116)117/h5-8,18-20,22,26-29,66-67,79-80H,2-4,9-17,21,23-25,30-60,84H2,1H3,(H,86,102)(H,87,103)(H,88,104)(H,89,101)(H,90,107)(H,91,105)(H,92,106)(H,93,113)(H,109,110)(H,111,112)(H,114,115)(H3,85,116,117).

What are the key properties of 2-[[2-[3-[2-[2-[2-[2-[[4-[3-[3-[[2-[2-[2-[2-aminoethyl(carboxymethyl)amino]ethyl-(carboxymethyl)amino]ethyl-ethylamino]acetyl]amino]propyl]-3,4,5,13-tetrazatetracyclo[13.4.0.02,6.07,12]nonadeca-1(19),4,7,9,11,15,17-heptaen-13-yl]-4-oxobutanoyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]-5-[[6-[[4-[4-[amino(hydroxy)phosphoryl]oxybutylamino]-4-oxobutyl]amino]-6-oxohexyl]amino]-5-oxopentanoyl]amino]-6-[4-(4-iodophenyl)butanoylamino]hexanoic acid?

2-[[2-[3-[2-[2-[2-[2-[[4-[3-[3-[[2-[2-[2-[2-aminoethyl(carboxymethyl)amino]ethyl-(carboxymethyl)amino]ethyl-ethylamino]acetyl]amino]propyl]-3,4,5,13-tetrazatetracyclo[13.4.0.02,6.07,12]nonadeca-1(19),4,7,9,11,15,17-heptaen-13-yl]-4-oxobutanoyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]-5-[[6-[[4-[4-[amino(hydroxy)phosphoryl]oxybutylamino]-4-oxobutyl]amino]-6-oxohexyl]amino]-5-oxopentanoyl]amino]-6-[4-(4-iodophenyl)butanoylamino]hexanoic acid has a molecular weight of 1862.91 g/mol, XLogP of 3.20, 69 rotatable bonds, 14 hydrogen bond donors, and 25 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[2-[3-[2-[2-[2-[2-[[4-[3-[3-[[2-[2-[2-[2-aminoethyl(carboxymethyl)amino]ethyl-(carboxymethyl)amino]ethyl-ethylamino]acetyl]amino]propyl]-3,4,5,13-tetrazatetracyclo[13.4.0.02,6.07,12]nonadeca-1(19),4,7,9,11,15,17-heptaen-13-yl]-4-oxobutanoyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]-5-[[6-[[4-[4-[amino(hydroxy)phosphoryl]oxybutylamino]-4-oxobutyl]amino]-6-oxohexyl]amino]-5-oxopentanoyl]amino]-6-[4-(4-iodophenyl)butanoylamino]hexanoic acid is sourced from PubChem (CID 139575065), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).