(2S)-2-[[(1S)-1-carboxy-5-[[3-[3-[3-[3-[3-[[(2S)-1-[[(1S)-1-carboxy-5-[[2-(4-iodophenyl)acetyl]amino]pentyl]amino]-1-oxo-6-[[4-[[1,4,7,10-tetrakis(carboxymethyl)-1,4,7,10-tetrazacyclododec-2-yl]methyl]phenyl]carbamothioylamino]hexan-2-yl]amino]-3-oxopropoxy]propoxy]propyl]triazol-4-yl]phenyl]carbamoylamino]pentyl]carbamoylamino]pentanedioic acid

C74H105IN16O23S — CID 164711264

About (2S)-2-[[(1S)-1-carboxy-5-[[3-[3-[3-[3-[3-[[(2S)-1-[[(1S)-1-carboxy-5-[[2-(4-iodophenyl)acetyl]amino]pentyl]amino]-1-oxo-6-[[4-[[1,4,7,10-tetrakis(carboxymethyl)-1,4,7,10-tetrazacyclododec-2-yl]methyl]phenyl]carbamothioylamino]hexan-2-yl]amino]-3-oxopropoxy]propoxy]propyl]triazol-4-yl]phenyl]carbamoylamino]pentyl]carbamoylamino]pentanedioic acid

(2S)-2-[[(1S)-1-carboxy-5-[[3-[3-[3-[3-[3-[[(2S)-1-[[(1S)-1-carboxy-5-[[2-(4-iodophenyl)acetyl]amino]pentyl]amino]-1-oxo-6-[[4-[[1,4,7,10-tetrakis(carboxymethyl)-1,4,7,10-tetrazacyclododec-2-yl]methyl]phenyl]carbamothioylamino]hexan-2-yl]amino]-3-oxopropoxy]propoxy]propyl]triazol-4-yl]phenyl]carbamoylamino]pentyl]carbamoylamino]pentanedioic acid (PubChem CID 164711264) has the molecular formula C74H105IN16O23S and a molecular weight of 1745.71 g/mol. Its IUPAC name is (2S)-2-[[(1S)-1-carboxy-5-[[3-[3-[3-[3-[3-[[(2S)-1-[[(1S)-1-carboxy-5-[[2-(4-iodophenyl)acetyl]amino]pentyl]amino]-1-oxo-6-[[4-[[1,4,7,10-tetrakis(carboxymethyl)-1,4,7,10-tetrazacyclododec-2-yl]methyl]phenyl]carbamothioylamino]hexan-2-yl]amino]-3-oxopropoxy]propoxy]propyl]triazol-4-yl]phenyl]carbamoylamino]pentyl]carbamoylamino]pentanedioic acid.

Molecular Properties

• Compound Name: (2S)-2-[[(1S)-1-carboxy-5-[[3-[3-[3-[3-[3-[[(2S)-1-[[(1S)-1-carboxy-5-[[2-(4-iodophenyl)acetyl]amino]pentyl]amino]-1-oxo-6-[[4-[[1,4,7,10-tetrakis(carboxymethyl)-1,4,7,10-tetrazacyclododec-2-yl]methyl]phenyl]carbamothioylamino]hexan-2-yl]amino]-3-oxopropoxy]propoxy]propyl]triazol-4-yl]phenyl]carbamoylamino]pentyl]carbamoylamino]pentanedioic acid
• PubChem CID: 164711264
• Molecular Formula: C74H105IN16O23S
• Molecular Weight: 1745.71 g/mol
• Exact Mass: 1744.63
• IUPAC Name: (2S)-2-[[(1S)-1-carboxy-5-[[3-[3-[3-[3-[3-[[(2S)-1-[[(1S)-1-carboxy-5-[[2-(4-iodophenyl)acetyl]amino]pentyl]amino]-1-oxo-6-[[4-[[1,4,7,10-tetrakis(carboxymethyl)-1,4,7,10-tetrazacyclododec-2-yl]methyl]phenyl]carbamothioylamino]hexan-2-yl]amino]-3-oxopropoxy]propoxy]propyl]triazol-4-yl]phenyl]carbamoylamino]pentyl]carbamoylamino]pentanedioic acid
• SMILES: O=C(O)CC[C@H](NC(=O)N[C@@H](CCCCNC(=O)Nc1cccc(-c2cnnn2CCCOCCCOCCC(=O)N[C@@H](CCCCNC(=S)Nc2ccc(CC3CN(CC(=O)O)CCN(CC(=O)O)CCN(CC(=O)O)CCN3CC(=O)O)cc2)C(=O)N[C@@H](CCCCNC(=O)Cc2ccc(I)cc2)C(=O)O)c1)C(=O)O)C(=O)O
• InChI: InChI=1S/C74H105IN16O23S/c75-52-19-15-50(16-20-52)41-62(93)76-26-4-2-13-57(69(105)106)83-68(104)56(12-1-6-28-78-74(115)81-53-21-17-49(18-22-53)40-55-44-89(47-66(100)101)33-32-87(45-64(96)97)30-31-88(46-65(98)99)34-35-90(55)48-67(102)103)82-61(92)25-39-114-38-9-37-113-36-8-29-91-60(43-79-86-91)51-10-7-11-54(42-51)80-72(111)77-27-5-3-14-58(70(107)108)84-73(112)85-59(71(109)110)23-24-63(94)95/h7,10-11,15-22,42-43,55-59H,1-6,8-9,12-14,23-41,44-48H2,(H,76,93)(H,82,92)(H,83,104)(H,94,95)(H,96,97)(H,98,99)(H,100,101)(H,102,103)(H,105,106)(H,107,108)(H,109,110)(H2,77,80,111)(H2,78,81,115)(H2,84,85,112)/t55?,56-,57-,58-,59-/m0/s1
• InChIKey: FXOKWLBCZSTBEY-UKLOYLEXSA-N
• XLogP: 2.33
• TPSA: 554.15 Ų
• H-Bond Donors: 17
• H-Bond Acceptors: 23
• Rotatable Bonds: 52
• Heavy Atoms: 115
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1745.71
LogP ≤ 5	2.33
H-Bond Donors ≤ 5	17
H-Bond Acceptors ≤ 10	23

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'}

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[(1S)-1-carboxy-5-[[3-[3-[3-[3-[3-[[(2S)-1-[[(1S)-1-carboxy-5-[[2-(4-iodophenyl)acetyl]amino]pentyl]amino]-1-oxo-6-[[4-[[1,4,7,10-tetrakis(carboxymethyl)-1,4,7,10-tetrazacyclododec-2-yl]methyl]phenyl]carbamothioylamino]hexan-2-yl]amino]-3-oxopropoxy]propoxy]propyl]triazol-4-yl]phenyl]carbamoylamino]pentyl]carbamoylamino]pentanedioic acid?

The IUPAC name of (2S)-2-[[(1S)-1-carboxy-5-[[3-[3-[3-[3-[3-[[(2S)-1-[[(1S)-1-carboxy-5-[[2-(4-iodophenyl)acetyl]amino]pentyl]amino]-1-oxo-6-[[4-[[1,4,7,10-tetrakis(carboxymethyl)-1,4,7,10-tetrazacyclododec-2-yl]methyl]phenyl]carbamothioylamino]hexan-2-yl]amino]-3-oxopropoxy]propoxy]propyl]triazol-4-yl]phenyl]carbamoylamino]pentyl]carbamoylamino]pentanedioic acid (CID 164711264) is (2S)-2-[[(1S)-1-carboxy-5-[[3-[3-[3-[3-[3-[[(2S)-1-[[(1S)-1-carboxy-5-[[2-(4-iodophenyl)acetyl]amino]pentyl]amino]-1-oxo-6-[[4-[[1,4,7,10-tetrakis(carboxymethyl)-1,4,7,10-tetrazacyclododec-2-yl]methyl]phenyl]carbamothioylamino]hexan-2-yl]amino]-3-oxopropoxy]propoxy]propyl]triazol-4-yl]phenyl]carbamoylamino]pentyl]carbamoylamino]pentanedioic acid.

What is the SMILES notation for (2S)-2-[[(1S)-1-carboxy-5-[[3-[3-[3-[3-[3-[[(2S)-1-[[(1S)-1-carboxy-5-[[2-(4-iodophenyl)acetyl]amino]pentyl]amino]-1-oxo-6-[[4-[[1,4,7,10-tetrakis(carboxymethyl)-1,4,7,10-tetrazacyclododec-2-yl]methyl]phenyl]carbamothioylamino]hexan-2-yl]amino]-3-oxopropoxy]propoxy]propyl]triazol-4-yl]phenyl]carbamoylamino]pentyl]carbamoylamino]pentanedioic acid?

The canonical SMILES for (2S)-2-[[(1S)-1-carboxy-5-[[3-[3-[3-[3-[3-[[(2S)-1-[[(1S)-1-carboxy-5-[[2-(4-iodophenyl)acetyl]amino]pentyl]amino]-1-oxo-6-[[4-[[1,4,7,10-tetrakis(carboxymethyl)-1,4,7,10-tetrazacyclododec-2-yl]methyl]phenyl]carbamothioylamino]hexan-2-yl]amino]-3-oxopropoxy]propoxy]propyl]triazol-4-yl]phenyl]carbamoylamino]pentyl]carbamoylamino]pentanedioic acid is O=C(O)CC[C@H](NC(=O)N[C@@H](CCCCNC(=O)Nc1cccc(-c2cnnn2CCCOCCCOCCC(=O)N[C@@H](CCCCNC(=S)Nc2ccc(CC3CN(CC(=O)O)CCN(CC(=O)O)CCN(CC(=O)O)CCN3CC(=O)O)cc2)C(=O)N[C@@H](CCCCNC(=O)Cc2ccc(I)cc2)C(=O)O)c1)C(=O)O)C(=O)O.

What is the InChIKey of (2S)-2-[[(1S)-1-carboxy-5-[[3-[3-[3-[3-[3-[[(2S)-1-[[(1S)-1-carboxy-5-[[2-(4-iodophenyl)acetyl]amino]pentyl]amino]-1-oxo-6-[[4-[[1,4,7,10-tetrakis(carboxymethyl)-1,4,7,10-tetrazacyclododec-2-yl]methyl]phenyl]carbamothioylamino]hexan-2-yl]amino]-3-oxopropoxy]propoxy]propyl]triazol-4-yl]phenyl]carbamoylamino]pentyl]carbamoylamino]pentanedioic acid?

The InChIKey is FXOKWLBCZSTBEY-UKLOYLEXSA-N. The full InChI is InChI=1S/C74H105IN16O23S/c75-52-19-15-50(16-20-52)41-62(93)76-26-4-2-13-57(69(105)106)83-68(104)56(12-1-6-28-78-74(115)81-53-21-17-49(18-22-53)40-55-44-89(47-66(100)101)33-32-87(45-64(96)97)30-31-88(46-65(98)99)34-35-90(55)48-67(102)103)82-61(92)25-39-114-38-9-37-113-36-8-29-91-60(43-79-86-91)51-10-7-11-54(42-51)80-72(111)77-27-5-3-14-58(70(107)108)84-73(112)85-59(71(109)110)23-24-63(94)95/h7,10-11,15-22,42-43,55-59H,1-6,8-9,12-14,23-41,44-48H2,(H,76,93)(H,82,92)(H,83,104)(H,94,95)(H,96,97)(H,98,99)(H,100,101)(H,102,103)(H,105,106)(H,107,108)(H,109,110)(H2,77,80,111)(H2,78,81,115)(H2,84,85,112)/t55?,56-,57-,58-,59-/m0/s1.

What are the key properties of (2S)-2-[[(1S)-1-carboxy-5-[[3-[3-[3-[3-[3-[[(2S)-1-[[(1S)-1-carboxy-5-[[2-(4-iodophenyl)acetyl]amino]pentyl]amino]-1-oxo-6-[[4-[[1,4,7,10-tetrakis(carboxymethyl)-1,4,7,10-tetrazacyclododec-2-yl]methyl]phenyl]carbamothioylamino]hexan-2-yl]amino]-3-oxopropoxy]propoxy]propyl]triazol-4-yl]phenyl]carbamoylamino]pentyl]carbamoylamino]pentanedioic acid?

(2S)-2-[[(1S)-1-carboxy-5-[[3-[3-[3-[3-[3-[[(2S)-1-[[(1S)-1-carboxy-5-[[2-(4-iodophenyl)acetyl]amino]pentyl]amino]-1-oxo-6-[[4-[[1,4,7,10-tetrakis(carboxymethyl)-1,4,7,10-tetrazacyclododec-2-yl]methyl]phenyl]carbamothioylamino]hexan-2-yl]amino]-3-oxopropoxy]propoxy]propyl]triazol-4-yl]phenyl]carbamoylamino]pentyl]carbamoylamino]pentanedioic acid has a molecular weight of 1745.71 g/mol, XLogP of 2.33, 52 rotatable bonds, 17 hydrogen bond donors, and 23 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-[[(1S)-1-carboxy-5-[[3-[3-[3-[3-[3-[[(2S)-1-[[(1S)-1-carboxy-5-[[2-(4-iodophenyl)acetyl]amino]pentyl]amino]-1-oxo-6-[[4-[[1,4,7,10-tetrakis(carboxymethyl)-1,4,7,10-tetrazacyclododec-2-yl]methyl]phenyl]carbamothioylamino]hexan-2-yl]amino]-3-oxopropoxy]propoxy]propyl]triazol-4-yl]phenyl]carbamoylamino]pentyl]carbamoylamino]pentanedioic acid is sourced from PubChem (CID 164711264), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).