(2S)-2-[3-[2-[2-[[(2R)-6-[2-[2-[5-[3-[[(5S)-5-carboxy-5-(3-carboxypropylcarbamoylamino)pentyl]carbamoylamino]phenyl]triazol-1-yl]ethoxy]ethoxy]-4-oxo-2-[4-[[4-[[1,4,7,10-tetrakis(carboxymethyl)-1,4,7,10-tetrazacyclododec-2-yl]methyl]phenyl]carbamothioylamino]butyl]hexanoyl]amino]ethoxy]ethoxy]propanoylamino]-6-[4-(4-iodophenyl)butanoylamino]hexanoic acid

C81H119IN16O24S — CID 160986246

IUPAC(2S)-2-[3-[2-[2-[[(2R)-6-[2-[2-[5-[3-[[(5S)-5-carboxy-5-(3-carboxypropylcarbamoylamino)pentyl]carbamoylamino]phenyl]triazol-1-yl]ethoxy]ethoxy]-4-oxo-2-[4-[[4-[[1,4,7,10-tetrakis(carboxymethyl)-1,4,7,10-tetrazacyclododec-2-yl]methyl]phenyl]carbamothioylamino]butyl]hexanoyl]amino]ethoxy]ethoxy]propanoylamino]-6-[4-(4-iodophenyl)butanoylamino]hexanoic acid
SMILESO=C(O)CCCNC(=O)N[C@@H](CCCCNC(=O)Nc1cccc(-c2cnnn2CCOCCOCCC(=O)C[C@@H](CCCCNC(=S)Nc2ccc(CC3CN(CC(=O)O)CCN(CC(=O)O)CCN(CC(=O)O)CCN3CC(=O)O)cc2)C(=O)NCCOCCOCCC(=O)N[C@@H](CCCCNC(=O)CCCc2ccc(I)cc2)C(=O)O)c1)C(=O)O
InChIInChI=1S/C81H119IN16O24S/c82-61-22-18-57(19-23-61)10-7-16-69(100)83-28-5-2-14-66(77(113)114)91-70(101)27-41-120-44-46-121-42-32-84-76(112)60(11-1-4-30-87-81(123)90-62-24-20-58(21-25-62)48-64-52-96(55-74(108)109)36-35-94(53-72(104)105)33-34-95(54-73(106)107)37-38-97(64)56-75(110)111)50-65(99)26-40-119-45-47-122-43-39-98-68(51-88-93-98)59-12-8-13-63(49-59)89-79(117)85-29-6-3-15-67(78(115)116)92-80(118)86-31-9-17-71(102)103/h8,12-13,18-25,49,51,60,64,66-67H,1-7,9-11,14-17,26-48,50,52-56H2,(H,83,100)(H,84,112)(H,91,101)(H,102,103)(H,104,105)(H,106,107)(H,108,109)(H,110,111)(H,113,114)(H,115,116)(H2,85,89,117)(H2,86,92,118)(H2,87,90,123)/t60-,64?,66+,67+/m1/s1
InChIKeyOPYOMPIZHZJLRN-UAHPJPKWSA-N
MW1859.90 g/mol
LogP3.50
Rot. Bonds61

About (2S)-2-[3-[2-[2-[[(2R)-6-[2-[2-[5-[3-[[(5S)-5-carboxy-5-(3-carboxypropylcarbamoylamino)pentyl]carbamoylamino]phenyl]triazol-1-yl]ethoxy]ethoxy]-4-oxo-2-[4-[[4-[[1,4,7,10-tetrakis(carboxymethyl)-1,4,7,10-tetrazacyclododec-2-yl]methyl]phenyl]carbamothioylamino]butyl]hexanoyl]amino]ethoxy]ethoxy]propanoylamino]-6-[4-(4-iodophenyl)butanoylamino]hexanoic acid

(2S)-2-[3-[2-[2-[[(2R)-6-[2-[2-[5-[3-[[(5S)-5-carboxy-5-(3-carboxypropylcarbamoylamino)pentyl]carbamoylamino]phenyl]triazol-1-yl]ethoxy]ethoxy]-4-oxo-2-[4-[[4-[[1,4,7,10-tetrakis(carboxymethyl)-1,4,7,10-tetrazacyclododec-2-yl]methyl]phenyl]carbamothioylamino]butyl]hexanoyl]amino]ethoxy]ethoxy]propanoylamino]-6-[4-(4-iodophenyl)butanoylamino]hexanoic acid (PubChem CID 160986246) has the molecular formula C81H119IN16O24S and a molecular weight of 1859.90 g/mol. Its IUPAC name is (2S)-2-[3-[2-[2-[[(2R)-6-[2-[2-[5-[3-[[(5S)-5-carboxy-5-(3-carboxypropylcarbamoylamino)pentyl]carbamoylamino]phenyl]triazol-1-yl]ethoxy]ethoxy]-4-oxo-2-[4-[[4-[[1,4,7,10-tetrakis(carboxymethyl)-1,4,7,10-tetrazacyclododec-2-yl]methyl]phenyl]carbamothioylamino]butyl]hexanoyl]amino]ethoxy]ethoxy]propanoylamino]-6-[4-(4-iodophenyl)butanoylamino]hexanoic acid.

Molecular Properties

Compound Name(2S)-2-[3-[2-[2-[[(2R)-6-[2-[2-[5-[3-[[(5S)-5-carboxy-5-(3-carboxypropylcarbamoylamino)pentyl]carbamoylamino]phenyl]triazol-1-yl]ethoxy]ethoxy]-4-oxo-2-[4-[[4-[[1,4,7,10-tetrakis(carboxymethyl)-1,4,7,10-tetrazacyclododec-2-yl]methyl]phenyl]carbamothioylamino]butyl]hexanoyl]amino]ethoxy]ethoxy]propanoylamino]-6-[4-(4-iodophenyl)butanoylamino]hexanoic acid
PubChem CID160986246
Molecular FormulaC81H119IN16O24S
Molecular Weight1859.90 g/mol
Exact Mass1858.73
IUPAC Name(2S)-2-[3-[2-[2-[[(2R)-6-[2-[2-[5-[3-[[(5S)-5-carboxy-5-(3-carboxypropylcarbamoylamino)pentyl]carbamoylamino]phenyl]triazol-1-yl]ethoxy]ethoxy]-4-oxo-2-[4-[[4-[[1,4,7,10-tetrakis(carboxymethyl)-1,4,7,10-tetrazacyclododec-2-yl]methyl]phenyl]carbamothioylamino]butyl]hexanoyl]amino]ethoxy]ethoxy]propanoylamino]-6-[4-(4-iodophenyl)butanoylamino]hexanoic acid
SMILESO=C(O)CCCNC(=O)N[C@@H](CCCCNC(=O)Nc1cccc(-c2cnnn2CCOCCOCCC(=O)C[C@@H](CCCCNC(=S)Nc2ccc(CC3CN(CC(=O)O)CCN(CC(=O)O)CCN(CC(=O)O)CCN3CC(=O)O)cc2)C(=O)NCCOCCOCCC(=O)N[C@@H](CCCCNC(=O)CCCc2ccc(I)cc2)C(=O)O)c1)C(=O)O
InChIInChI=1S/C81H119IN16O24S/c82-61-22-18-57(19-23-61)10-7-16-69(100)83-28-5-2-14-66(77(113)114)91-70(101)27-41-120-44-46-121-42-32-84-76(112)60(11-1-4-30-87-81(123)90-62-24-20-58(21-25-62)48-64-52-96(55-74(108)109)36-35-94(53-72(104)105)33-34-95(54-73(106)107)37-38-97(64)56-75(110)111)50-65(99)26-40-119-45-47-122-43-39-98-68(51-88-93-98)59-12-8-13-63(49-59)89-79(117)85-29-6-3-15-67(78(115)116)92-80(118)86-31-9-17-71(102)103/h8,12-13,18-25,49,51,60,64,66-67H,1-7,9-11,14-17,26-48,50,52-56H2,(H,83,100)(H,84,112)(H,91,101)(H,102,103)(H,104,105)(H,106,107)(H,108,109)(H,110,111)(H,113,114)(H,115,116)(H2,85,89,117)(H2,86,92,118)(H2,87,90,123)/t60-,64?,66+,67+/m1/s1
InChIKeyOPYOMPIZHZJLRN-UAHPJPKWSA-N
XLogP3.50
TPSA552.38 Ų
H-Bond Donors16
H-Bond Acceptors25
Rotatable Bonds61
Heavy Atoms123
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001859.90
LogP ≤ 53.50
H-Bond Donors ≤ 516
H-Bond Acceptors ≤ 1025

Computed Properties (RDKit)

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

Analyze (2S)-2-[3-[2-[2-[[(2R)-6-[2-[2-[5-[3-[[(5S)-5-carboxy-5-(3-carboxypropylcarbamoylamino)pentyl]carbamoylamino]phenyl]triazol-1-yl]ethoxy]ethoxy]-4-oxo-2-[4-[[4-[[1,4,7,10-tetrakis(carboxymethyl)-1,4,7,10-tetrazacyclododec-2-yl]methyl]phenyl]carbamothioylamino]butyl]hexanoyl]amino]ethoxy]ethoxy]propanoylamino]-6-[4-(4-iodophenyl)butanoylamino]hexanoic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-[3-[2-[2-[[(2R)-6-[2-[2-[5-[3-[[(5S)-5-carboxy-5-(3-carboxypropylcarbamoylamino)pentyl]carbamoylamino]phenyl]triazol-1-yl]ethoxy]ethoxy]-4-oxo-2-[4-[[4-[[1,4,7,10-tetrakis(carboxymethyl)-1,4,7,10-tetrazacyclododec-2-yl]methyl]phenyl]carbamothioylamino]butyl]hexanoyl]amino]ethoxy]ethoxy]propanoylamino]-6-[4-(4-iodophenyl)butanoylamino]hexanoic acid?
The IUPAC name of (2S)-2-[3-[2-[2-[[(2R)-6-[2-[2-[5-[3-[[(5S)-5-carboxy-5-(3-carboxypropylcarbamoylamino)pentyl]carbamoylamino]phenyl]triazol-1-yl]ethoxy]ethoxy]-4-oxo-2-[4-[[4-[[1,4,7,10-tetrakis(carboxymethyl)-1,4,7,10-tetrazacyclododec-2-yl]methyl]phenyl]carbamothioylamino]butyl]hexanoyl]amino]ethoxy]ethoxy]propanoylamino]-6-[4-(4-iodophenyl)butanoylamino]hexanoic acid (CID 160986246) is (2S)-2-[3-[2-[2-[[(2R)-6-[2-[2-[5-[3-[[(5S)-5-carboxy-5-(3-carboxypropylcarbamoylamino)pentyl]carbamoylamino]phenyl]triazol-1-yl]ethoxy]ethoxy]-4-oxo-2-[4-[[4-[[1,4,7,10-tetrakis(carboxymethyl)-1,4,7,10-tetrazacyclododec-2-yl]methyl]phenyl]carbamothioylamino]butyl]hexanoyl]amino]ethoxy]ethoxy]propanoylamino]-6-[4-(4-iodophenyl)butanoylamino]hexanoic acid.
What is the SMILES notation for (2S)-2-[3-[2-[2-[[(2R)-6-[2-[2-[5-[3-[[(5S)-5-carboxy-5-(3-carboxypropylcarbamoylamino)pentyl]carbamoylamino]phenyl]triazol-1-yl]ethoxy]ethoxy]-4-oxo-2-[4-[[4-[[1,4,7,10-tetrakis(carboxymethyl)-1,4,7,10-tetrazacyclododec-2-yl]methyl]phenyl]carbamothioylamino]butyl]hexanoyl]amino]ethoxy]ethoxy]propanoylamino]-6-[4-(4-iodophenyl)butanoylamino]hexanoic acid?
The canonical SMILES for (2S)-2-[3-[2-[2-[[(2R)-6-[2-[2-[5-[3-[[(5S)-5-carboxy-5-(3-carboxypropylcarbamoylamino)pentyl]carbamoylamino]phenyl]triazol-1-yl]ethoxy]ethoxy]-4-oxo-2-[4-[[4-[[1,4,7,10-tetrakis(carboxymethyl)-1,4,7,10-tetrazacyclododec-2-yl]methyl]phenyl]carbamothioylamino]butyl]hexanoyl]amino]ethoxy]ethoxy]propanoylamino]-6-[4-(4-iodophenyl)butanoylamino]hexanoic acid is O=C(O)CCCNC(=O)N[C@@H](CCCCNC(=O)Nc1cccc(-c2cnnn2CCOCCOCCC(=O)C[C@@H](CCCCNC(=S)Nc2ccc(CC3CN(CC(=O)O)CCN(CC(=O)O)CCN(CC(=O)O)CCN3CC(=O)O)cc2)C(=O)NCCOCCOCCC(=O)N[C@@H](CCCCNC(=O)CCCc2ccc(I)cc2)C(=O)O)c1)C(=O)O.
What is the InChIKey of (2S)-2-[3-[2-[2-[[(2R)-6-[2-[2-[5-[3-[[(5S)-5-carboxy-5-(3-carboxypropylcarbamoylamino)pentyl]carbamoylamino]phenyl]triazol-1-yl]ethoxy]ethoxy]-4-oxo-2-[4-[[4-[[1,4,7,10-tetrakis(carboxymethyl)-1,4,7,10-tetrazacyclododec-2-yl]methyl]phenyl]carbamothioylamino]butyl]hexanoyl]amino]ethoxy]ethoxy]propanoylamino]-6-[4-(4-iodophenyl)butanoylamino]hexanoic acid?
The InChIKey is OPYOMPIZHZJLRN-UAHPJPKWSA-N. The full InChI is InChI=1S/C81H119IN16O24S/c82-61-22-18-57(19-23-61)10-7-16-69(100)83-28-5-2-14-66(77(113)114)91-70(101)27-41-120-44-46-121-42-32-84-76(112)60(11-1-4-30-87-81(123)90-62-24-20-58(21-25-62)48-64-52-96(55-74(108)109)36-35-94(53-72(104)105)33-34-95(54-73(106)107)37-38-97(64)56-75(110)111)50-65(99)26-40-119-45-47-122-43-39-98-68(51-88-93-98)59-12-8-13-63(49-59)89-79(117)85-29-6-3-15-67(78(115)116)92-80(118)86-31-9-17-71(102)103/h8,12-13,18-25,49,51,60,64,66-67H,1-7,9-11,14-17,26-48,50,52-56H2,(H,83,100)(H,84,112)(H,91,101)(H,102,103)(H,104,105)(H,106,107)(H,108,109)(H,110,111)(H,113,114)(H,115,116)(H2,85,89,117)(H2,86,92,118)(H2,87,90,123)/t60-,64?,66+,67+/m1/s1.
What are the key properties of (2S)-2-[3-[2-[2-[[(2R)-6-[2-[2-[5-[3-[[(5S)-5-carboxy-5-(3-carboxypropylcarbamoylamino)pentyl]carbamoylamino]phenyl]triazol-1-yl]ethoxy]ethoxy]-4-oxo-2-[4-[[4-[[1,4,7,10-tetrakis(carboxymethyl)-1,4,7,10-tetrazacyclododec-2-yl]methyl]phenyl]carbamothioylamino]butyl]hexanoyl]amino]ethoxy]ethoxy]propanoylamino]-6-[4-(4-iodophenyl)butanoylamino]hexanoic acid?
(2S)-2-[3-[2-[2-[[(2R)-6-[2-[2-[5-[3-[[(5S)-5-carboxy-5-(3-carboxypropylcarbamoylamino)pentyl]carbamoylamino]phenyl]triazol-1-yl]ethoxy]ethoxy]-4-oxo-2-[4-[[4-[[1,4,7,10-tetrakis(carboxymethyl)-1,4,7,10-tetrazacyclododec-2-yl]methyl]phenyl]carbamothioylamino]butyl]hexanoyl]amino]ethoxy]ethoxy]propanoylamino]-6-[4-(4-iodophenyl)butanoylamino]hexanoic acid has a molecular weight of 1859.90 g/mol, XLogP of 3.50, 61 rotatable bonds, 16 hydrogen bond donors, and 25 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[3-[2-[2-[[(2R)-6-[2-[2-[5-[3-[[(5S)-5-carboxy-5-(3-carboxypropylcarbamoylamino)pentyl]carbamoylamino]phenyl]triazol-1-yl]ethoxy]ethoxy]-4-oxo-2-[4-[[4-[[1,4,7,10-tetrakis(carboxymethyl)-1,4,7,10-tetrazacyclododec-2-yl]methyl]phenyl]carbamothioylamino]butyl]hexanoyl]amino]ethoxy]ethoxy]propanoylamino]-6-[4-(4-iodophenyl)butanoylamino]hexanoic acid is sourced from PubChem (CID 160986246), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).