(2S)-2-[[(1S)-1-carboxy-5-[[3-[1-[2-[2-[2-[2-[2-[2-[2-[2-[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]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]triazol-4-yl]phenyl]carbamoylamino]pentyl]carbamoylamino]pentanedioic acid

C84H125IN16O29S — CID 135353406

IUPAC(2S)-2-[[(1S)-1-carboxy-5-[[3-[1-[2-[2-[2-[2-[2-[2-[2-[2-[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]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]triazol-4-yl]phenyl]carbamoylamino]pentyl]carbamoylamino]pentanedioic acid
SMILESO=C(O)CC[C@H](NC(=O)N[C@@H](CCCCNC(=O)Nc1cccc(-c2cn(CCOCCOCCOCCOCCOCCOCCOCCOCCC(=O)N[C@@H](CCCCNC(=S)Nc3ccc(CC4CN(CC(=O)O)CCN(CC(=O)O)CCN(CC(=O)O)CCN4CC(=O)O)cc3)C(=O)N[C@@H](CCCCNC(=O)Cc3ccc(I)cc3)C(=O)O)nn2)c1)C(=O)O)C(=O)O
InChIInChI=1S/C84H125IN16O29S/c85-62-17-13-60(14-18-62)51-72(103)86-24-4-2-11-67(79(115)116)92-78(114)66(10-1-6-26-88-84(131)90-63-19-15-59(16-20-63)50-65-53-99(57-76(110)111)30-29-97(55-74(106)107)27-28-98(56-75(108)109)31-32-100(65)58-77(112)113)91-71(102)23-34-123-36-38-125-40-42-127-44-46-129-48-49-130-47-45-128-43-41-126-39-37-124-35-33-101-54-70(95-96-101)61-8-7-9-64(52-61)89-82(121)87-25-5-3-12-68(80(117)118)93-83(122)94-69(81(119)120)21-22-73(104)105/h7-9,13-20,52,54,65-69H,1-6,10-12,21-51,53,55-58H2,(H,86,103)(H,91,102)(H,92,114)(H,104,105)(H,106,107)(H,108,109)(H,110,111)(H,112,113)(H,115,116)(H,117,118)(H,119,120)(H2,87,89,121)(H2,88,90,131)(H2,93,94,122)/t65?,66-,67-,68-,69-/m0/s1
InChIKeyJLNRYAWPJIUHBV-IMRIINLMSA-N
MW1981.98 g/mol
LogP1.65
Rot. Bonds68

About (2S)-2-[[(1S)-1-carboxy-5-[[3-[1-[2-[2-[2-[2-[2-[2-[2-[2-[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]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]triazol-4-yl]phenyl]carbamoylamino]pentyl]carbamoylamino]pentanedioic acid

(2S)-2-[[(1S)-1-carboxy-5-[[3-[1-[2-[2-[2-[2-[2-[2-[2-[2-[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]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]triazol-4-yl]phenyl]carbamoylamino]pentyl]carbamoylamino]pentanedioic acid (PubChem CID 135353406) has the molecular formula C84H125IN16O29S and a molecular weight of 1981.98 g/mol. Its IUPAC name is (2S)-2-[[(1S)-1-carboxy-5-[[3-[1-[2-[2-[2-[2-[2-[2-[2-[2-[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]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]triazol-4-yl]phenyl]carbamoylamino]pentyl]carbamoylamino]pentanedioic acid.

Molecular Properties

Compound Name(2S)-2-[[(1S)-1-carboxy-5-[[3-[1-[2-[2-[2-[2-[2-[2-[2-[2-[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]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]triazol-4-yl]phenyl]carbamoylamino]pentyl]carbamoylamino]pentanedioic acid
PubChem CID135353406
Molecular FormulaC84H125IN16O29S
Molecular Weight1981.98 g/mol
Exact Mass1980.76
IUPAC Name(2S)-2-[[(1S)-1-carboxy-5-[[3-[1-[2-[2-[2-[2-[2-[2-[2-[2-[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]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]triazol-4-yl]phenyl]carbamoylamino]pentyl]carbamoylamino]pentanedioic acid
SMILESO=C(O)CC[C@H](NC(=O)N[C@@H](CCCCNC(=O)Nc1cccc(-c2cn(CCOCCOCCOCCOCCOCCOCCOCCOCCC(=O)N[C@@H](CCCCNC(=S)Nc3ccc(CC4CN(CC(=O)O)CCN(CC(=O)O)CCN(CC(=O)O)CCN4CC(=O)O)cc3)C(=O)N[C@@H](CCCCNC(=O)Cc3ccc(I)cc3)C(=O)O)nn2)c1)C(=O)O)C(=O)O
InChIInChI=1S/C84H125IN16O29S/c85-62-17-13-60(14-18-62)51-72(103)86-24-4-2-11-67(79(115)116)92-78(114)66(10-1-6-26-88-84(131)90-63-19-15-59(16-20-63)50-65-53-99(57-76(110)111)30-29-97(55-74(106)107)27-28-98(56-75(108)109)31-32-100(65)58-77(112)113)91-71(102)23-34-123-36-38-125-40-42-127-44-46-129-48-49-130-47-45-128-43-41-126-39-37-124-35-33-101-54-70(95-96-101)61-8-7-9-64(52-61)89-82(121)87-25-5-3-12-68(80(117)118)93-83(122)94-69(81(119)120)21-22-73(104)105/h7-9,13-20,52,54,65-69H,1-6,10-12,21-51,53,55-58H2,(H,86,103)(H,91,102)(H,92,114)(H,104,105)(H,106,107)(H,108,109)(H,110,111)(H,112,113)(H,115,116)(H,117,118)(H,119,120)(H2,87,89,121)(H2,88,90,131)(H2,93,94,122)/t65?,66-,67-,68-,69-/m0/s1
InChIKeyJLNRYAWPJIUHBV-IMRIINLMSA-N
XLogP1.65
TPSA609.53 Ų
H-Bond Donors17
H-Bond Acceptors29
Rotatable Bonds68
Heavy Atoms131
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001981.98
LogP ≤ 51.65
H-Bond Donors ≤ 517
H-Bond Acceptors ≤ 1029

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-[[(1S)-1-carboxy-5-[[3-[1-[2-[2-[2-[2-[2-[2-[2-[2-[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]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]triazol-4-yl]phenyl]carbamoylamino]pentyl]carbamoylamino]pentanedioic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[(1S)-1-carboxy-5-[[3-[1-[2-[2-[2-[2-[2-[2-[2-[2-[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]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]triazol-4-yl]phenyl]carbamoylamino]pentyl]carbamoylamino]pentanedioic acid?
The IUPAC name of (2S)-2-[[(1S)-1-carboxy-5-[[3-[1-[2-[2-[2-[2-[2-[2-[2-[2-[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]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]triazol-4-yl]phenyl]carbamoylamino]pentyl]carbamoylamino]pentanedioic acid (CID 135353406) is (2S)-2-[[(1S)-1-carboxy-5-[[3-[1-[2-[2-[2-[2-[2-[2-[2-[2-[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]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]triazol-4-yl]phenyl]carbamoylamino]pentyl]carbamoylamino]pentanedioic acid.
What is the SMILES notation for (2S)-2-[[(1S)-1-carboxy-5-[[3-[1-[2-[2-[2-[2-[2-[2-[2-[2-[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]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]triazol-4-yl]phenyl]carbamoylamino]pentyl]carbamoylamino]pentanedioic acid?
The canonical SMILES for (2S)-2-[[(1S)-1-carboxy-5-[[3-[1-[2-[2-[2-[2-[2-[2-[2-[2-[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]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]triazol-4-yl]phenyl]carbamoylamino]pentyl]carbamoylamino]pentanedioic acid is O=C(O)CC[C@H](NC(=O)N[C@@H](CCCCNC(=O)Nc1cccc(-c2cn(CCOCCOCCOCCOCCOCCOCCOCCOCCC(=O)N[C@@H](CCCCNC(=S)Nc3ccc(CC4CN(CC(=O)O)CCN(CC(=O)O)CCN(CC(=O)O)CCN4CC(=O)O)cc3)C(=O)N[C@@H](CCCCNC(=O)Cc3ccc(I)cc3)C(=O)O)nn2)c1)C(=O)O)C(=O)O.
What is the InChIKey of (2S)-2-[[(1S)-1-carboxy-5-[[3-[1-[2-[2-[2-[2-[2-[2-[2-[2-[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]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]triazol-4-yl]phenyl]carbamoylamino]pentyl]carbamoylamino]pentanedioic acid?
The InChIKey is JLNRYAWPJIUHBV-IMRIINLMSA-N. The full InChI is InChI=1S/C84H125IN16O29S/c85-62-17-13-60(14-18-62)51-72(103)86-24-4-2-11-67(79(115)116)92-78(114)66(10-1-6-26-88-84(131)90-63-19-15-59(16-20-63)50-65-53-99(57-76(110)111)30-29-97(55-74(106)107)27-28-98(56-75(108)109)31-32-100(65)58-77(112)113)91-71(102)23-34-123-36-38-125-40-42-127-44-46-129-48-49-130-47-45-128-43-41-126-39-37-124-35-33-101-54-70(95-96-101)61-8-7-9-64(52-61)89-82(121)87-25-5-3-12-68(80(117)118)93-83(122)94-69(81(119)120)21-22-73(104)105/h7-9,13-20,52,54,65-69H,1-6,10-12,21-51,53,55-58H2,(H,86,103)(H,91,102)(H,92,114)(H,104,105)(H,106,107)(H,108,109)(H,110,111)(H,112,113)(H,115,116)(H,117,118)(H,119,120)(H2,87,89,121)(H2,88,90,131)(H2,93,94,122)/t65?,66-,67-,68-,69-/m0/s1.
What are the key properties of (2S)-2-[[(1S)-1-carboxy-5-[[3-[1-[2-[2-[2-[2-[2-[2-[2-[2-[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]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]triazol-4-yl]phenyl]carbamoylamino]pentyl]carbamoylamino]pentanedioic acid?
(2S)-2-[[(1S)-1-carboxy-5-[[3-[1-[2-[2-[2-[2-[2-[2-[2-[2-[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]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]triazol-4-yl]phenyl]carbamoylamino]pentyl]carbamoylamino]pentanedioic acid has a molecular weight of 1981.98 g/mol, XLogP of 1.65, 68 rotatable bonds, 17 hydrogen bond donors, and 29 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[(1S)-1-carboxy-5-[[3-[1-[2-[2-[2-[2-[2-[2-[2-[2-[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]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]triazol-4-yl]phenyl]carbamoylamino]pentyl]carbamoylamino]pentanedioic acid is sourced from PubChem (CID 135353406), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).