2-[[1-carboxy-5-[[3-[1-[2-[2-[2-[3-[[1-[2-[2-[2-[2-[2-[2-[2-[2-[3-[[1-carboxy-5-[4-(4-iodophenyl)butanoylamino]pentyl]amino]-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethylamino]-1-oxo-6-[[4-[[1,4,7,10-tetrakis(2-amino-2-oxoethyl)-1,4,7,10-tetrazacyclododec-2-yl]methyl]phenyl]carbamothioylamino]hexan-2-yl]amino]-3-oxopropoxy]ethoxy]ethoxy]ethyl]triazol-4-yl]phenyl]carbamoylamino]pentyl]carbamoylamino]pentanedioic acid

C95H150IN21O29S — CID 146608547

About 2-[[1-carboxy-5-[[3-[1-[2-[2-[2-[3-[[1-[2-[2-[2-[2-[2-[2-[2-[2-[3-[[1-carboxy-5-[4-(4-iodophenyl)butanoylamino]pentyl]amino]-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethylamino]-1-oxo-6-[[4-[[1,4,7,10-tetrakis(2-amino-2-oxoethyl)-1,4,7,10-tetrazacyclododec-2-yl]methyl]phenyl]carbamothioylamino]hexan-2-yl]amino]-3-oxopropoxy]ethoxy]ethoxy]ethyl]triazol-4-yl]phenyl]carbamoylamino]pentyl]carbamoylamino]pentanedioic acid

2-[[1-carboxy-5-[[3-[1-[2-[2-[2-[3-[[1-[2-[2-[2-[2-[2-[2-[2-[2-[3-[[1-carboxy-5-[4-(4-iodophenyl)butanoylamino]pentyl]amino]-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethylamino]-1-oxo-6-[[4-[[1,4,7,10-tetrakis(2-amino-2-oxoethyl)-1,4,7,10-tetrazacyclododec-2-yl]methyl]phenyl]carbamothioylamino]hexan-2-yl]amino]-3-oxopropoxy]ethoxy]ethoxy]ethyl]triazol-4-yl]phenyl]carbamoylamino]pentyl]carbamoylamino]pentanedioic acid (PubChem CID 146608547) has the molecular formula C95H150IN21O29S and a molecular weight of 2209.33 g/mol. Its IUPAC name is 2-[[1-carboxy-5-[[3-[1-[2-[2-[2-[3-[[1-[2-[2-[2-[2-[2-[2-[2-[2-[3-[[1-carboxy-5-[4-(4-iodophenyl)butanoylamino]pentyl]amino]-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethylamino]-1-oxo-6-[[4-[[1,4,7,10-tetrakis(2-amino-2-oxoethyl)-1,4,7,10-tetrazacyclododec-2-yl]methyl]phenyl]carbamothioylamino]hexan-2-yl]amino]-3-oxopropoxy]ethoxy]ethoxy]ethyl]triazol-4-yl]phenyl]carbamoylamino]pentyl]carbamoylamino]pentanedioic acid.

Molecular Properties

• Compound Name: 2-[[1-carboxy-5-[[3-[1-[2-[2-[2-[3-[[1-[2-[2-[2-[2-[2-[2-[2-[2-[3-[[1-carboxy-5-[4-(4-iodophenyl)butanoylamino]pentyl]amino]-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethylamino]-1-oxo-6-[[4-[[1,4,7,10-tetrakis(2-amino-2-oxoethyl)-1,4,7,10-tetrazacyclododec-2-yl]methyl]phenyl]carbamothioylamino]hexan-2-yl]amino]-3-oxopropoxy]ethoxy]ethoxy]ethyl]triazol-4-yl]phenyl]carbamoylamino]pentyl]carbamoylamino]pentanedioic acid
• PubChem CID: 146608547
• Molecular Formula: C95H150IN21O29S
• Molecular Weight: 2209.33 g/mol
• Exact Mass: 2207.97
• IUPAC Name: 2-[[1-carboxy-5-[[3-[1-[2-[2-[2-[3-[[1-[2-[2-[2-[2-[2-[2-[2-[2-[3-[[1-carboxy-5-[4-(4-iodophenyl)butanoylamino]pentyl]amino]-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethylamino]-1-oxo-6-[[4-[[1,4,7,10-tetrakis(2-amino-2-oxoethyl)-1,4,7,10-tetrazacyclododec-2-yl]methyl]phenyl]carbamothioylamino]hexan-2-yl]amino]-3-oxopropoxy]ethoxy]ethoxy]ethyl]triazol-4-yl]phenyl]carbamoylamino]pentyl]carbamoylamino]pentanedioic acid
• SMILES: NC(=O)CN1CCN(CC(N)=O)CCN(CC(N)=O)C(Cc2ccc(NC(=S)NCCCCC(NC(=O)CCOCCOCCOCCn3cc(-c4cccc(NC(=O)NCCCCC(NC(=O)NC(CCC(=O)O)C(=O)O)C(=O)O)c4)nn3)C(=O)NCCOCCOCCOCCOCCOCCOCCOCCOCCC(=O)NC(CCCCNC(=O)CCCc3ccc(I)cc3)C(=O)O)cc2)CN(CC(N)=O)CC1
• InChI: InChI=1S/C95H150IN21O29S/c96-72-20-16-69(17-21-72)9-7-15-85(122)101-28-4-2-13-77(90(128)129)108-87(124)27-40-137-44-48-141-51-53-143-55-57-145-59-60-146-58-56-144-54-52-142-49-45-138-41-31-102-89(127)76(12-1-6-30-104-95(147)106-73-22-18-70(19-23-73)61-75-63-115(67-83(99)120)35-34-113(65-81(97)118)32-33-114(66-82(98)119)36-37-116(75)68-84(100)121)107-86(123)26-39-136-43-47-140-50-46-139-42-38-117-64-80(111-112-117)71-10-8-11-74(62-71)105-93(134)103-29-5-3-14-78(91(130)131)109-94(135)110-79(92(132)133)24-25-88(125)126/h8,10-11,16-23,62,64,75-79H,1-7,9,12-15,24-61,63,65-68H2,(H2,97,118)(H2,98,119)(H2,99,120)(H2,100,121)(H,101,122)(H,102,127)(H,107,123)(H,108,124)(H,125,126)(H,128,129)(H,130,131)(H,132,133)(H2,103,105,134)(H2,104,106,147)(H2,109,110,135)
• InChIKey: IYDOUMLZJLXGKM-UHFFFAOYSA-N
• XLogP: -0.41
• TPSA: 689.48 Ų
• H-Bond Donors: 18
• H-Bond Acceptors: 33
• Rotatable Bonds: 82
• Heavy Atoms: 147
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2209.33
LogP ≤ 5	-0.41
H-Bond Donors ≤ 5	18
H-Bond Acceptors ≤ 10	33

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 2-[[1-carboxy-5-[[3-[1-[2-[2-[2-[3-[[1-[2-[2-[2-[2-[2-[2-[2-[2-[3-[[1-carboxy-5-[4-(4-iodophenyl)butanoylamino]pentyl]amino]-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethylamino]-1-oxo-6-[[4-[[1,4,7,10-tetrakis(2-amino-2-oxoethyl)-1,4,7,10-tetrazacyclododec-2-yl]methyl]phenyl]carbamothioylamino]hexan-2-yl]amino]-3-oxopropoxy]ethoxy]ethoxy]ethyl]triazol-4-yl]phenyl]carbamoylamino]pentyl]carbamoylamino]pentanedioic acid?

The IUPAC name of 2-[[1-carboxy-5-[[3-[1-[2-[2-[2-[3-[[1-[2-[2-[2-[2-[2-[2-[2-[2-[3-[[1-carboxy-5-[4-(4-iodophenyl)butanoylamino]pentyl]amino]-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethylamino]-1-oxo-6-[[4-[[1,4,7,10-tetrakis(2-amino-2-oxoethyl)-1,4,7,10-tetrazacyclododec-2-yl]methyl]phenyl]carbamothioylamino]hexan-2-yl]amino]-3-oxopropoxy]ethoxy]ethoxy]ethyl]triazol-4-yl]phenyl]carbamoylamino]pentyl]carbamoylamino]pentanedioic acid (CID 146608547) is 2-[[1-carboxy-5-[[3-[1-[2-[2-[2-[3-[[1-[2-[2-[2-[2-[2-[2-[2-[2-[3-[[1-carboxy-5-[4-(4-iodophenyl)butanoylamino]pentyl]amino]-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethylamino]-1-oxo-6-[[4-[[1,4,7,10-tetrakis(2-amino-2-oxoethyl)-1,4,7,10-tetrazacyclododec-2-yl]methyl]phenyl]carbamothioylamino]hexan-2-yl]amino]-3-oxopropoxy]ethoxy]ethoxy]ethyl]triazol-4-yl]phenyl]carbamoylamino]pentyl]carbamoylamino]pentanedioic acid.

What is the SMILES notation for 2-[[1-carboxy-5-[[3-[1-[2-[2-[2-[3-[[1-[2-[2-[2-[2-[2-[2-[2-[2-[3-[[1-carboxy-5-[4-(4-iodophenyl)butanoylamino]pentyl]amino]-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethylamino]-1-oxo-6-[[4-[[1,4,7,10-tetrakis(2-amino-2-oxoethyl)-1,4,7,10-tetrazacyclododec-2-yl]methyl]phenyl]carbamothioylamino]hexan-2-yl]amino]-3-oxopropoxy]ethoxy]ethoxy]ethyl]triazol-4-yl]phenyl]carbamoylamino]pentyl]carbamoylamino]pentanedioic acid?

The canonical SMILES for 2-[[1-carboxy-5-[[3-[1-[2-[2-[2-[3-[[1-[2-[2-[2-[2-[2-[2-[2-[2-[3-[[1-carboxy-5-[4-(4-iodophenyl)butanoylamino]pentyl]amino]-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethylamino]-1-oxo-6-[[4-[[1,4,7,10-tetrakis(2-amino-2-oxoethyl)-1,4,7,10-tetrazacyclododec-2-yl]methyl]phenyl]carbamothioylamino]hexan-2-yl]amino]-3-oxopropoxy]ethoxy]ethoxy]ethyl]triazol-4-yl]phenyl]carbamoylamino]pentyl]carbamoylamino]pentanedioic acid is NC(=O)CN1CCN(CC(N)=O)CCN(CC(N)=O)C(Cc2ccc(NC(=S)NCCCCC(NC(=O)CCOCCOCCOCCn3cc(-c4cccc(NC(=O)NCCCCC(NC(=O)NC(CCC(=O)O)C(=O)O)C(=O)O)c4)nn3)C(=O)NCCOCCOCCOCCOCCOCCOCCOCCOCCC(=O)NC(CCCCNC(=O)CCCc3ccc(I)cc3)C(=O)O)cc2)CN(CC(N)=O)CC1.

What is the InChIKey of 2-[[1-carboxy-5-[[3-[1-[2-[2-[2-[3-[[1-[2-[2-[2-[2-[2-[2-[2-[2-[3-[[1-carboxy-5-[4-(4-iodophenyl)butanoylamino]pentyl]amino]-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethylamino]-1-oxo-6-[[4-[[1,4,7,10-tetrakis(2-amino-2-oxoethyl)-1,4,7,10-tetrazacyclododec-2-yl]methyl]phenyl]carbamothioylamino]hexan-2-yl]amino]-3-oxopropoxy]ethoxy]ethoxy]ethyl]triazol-4-yl]phenyl]carbamoylamino]pentyl]carbamoylamino]pentanedioic acid?

The InChIKey is IYDOUMLZJLXGKM-UHFFFAOYSA-N. The full InChI is InChI=1S/C95H150IN21O29S/c96-72-20-16-69(17-21-72)9-7-15-85(122)101-28-4-2-13-77(90(128)129)108-87(124)27-40-137-44-48-141-51-53-143-55-57-145-59-60-146-58-56-144-54-52-142-49-45-138-41-31-102-89(127)76(12-1-6-30-104-95(147)106-73-22-18-70(19-23-73)61-75-63-115(67-83(99)120)35-34-113(65-81(97)118)32-33-114(66-82(98)119)36-37-116(75)68-84(100)121)107-86(123)26-39-136-43-47-140-50-46-139-42-38-117-64-80(111-112-117)71-10-8-11-74(62-71)105-93(134)103-29-5-3-14-78(91(130)131)109-94(135)110-79(92(132)133)24-25-88(125)126/h8,10-11,16-23,62,64,75-79H,1-7,9,12-15,24-61,63,65-68H2,(H2,97,118)(H2,98,119)(H2,99,120)(H2,100,121)(H,101,122)(H,102,127)(H,107,123)(H,108,124)(H,125,126)(H,128,129)(H,130,131)(H,132,133)(H2,103,105,134)(H2,104,106,147)(H2,109,110,135).

What are the key properties of 2-[[1-carboxy-5-[[3-[1-[2-[2-[2-[3-[[1-[2-[2-[2-[2-[2-[2-[2-[2-[3-[[1-carboxy-5-[4-(4-iodophenyl)butanoylamino]pentyl]amino]-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethylamino]-1-oxo-6-[[4-[[1,4,7,10-tetrakis(2-amino-2-oxoethyl)-1,4,7,10-tetrazacyclododec-2-yl]methyl]phenyl]carbamothioylamino]hexan-2-yl]amino]-3-oxopropoxy]ethoxy]ethoxy]ethyl]triazol-4-yl]phenyl]carbamoylamino]pentyl]carbamoylamino]pentanedioic acid?

2-[[1-carboxy-5-[[3-[1-[2-[2-[2-[3-[[1-[2-[2-[2-[2-[2-[2-[2-[2-[3-[[1-carboxy-5-[4-(4-iodophenyl)butanoylamino]pentyl]amino]-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethylamino]-1-oxo-6-[[4-[[1,4,7,10-tetrakis(2-amino-2-oxoethyl)-1,4,7,10-tetrazacyclododec-2-yl]methyl]phenyl]carbamothioylamino]hexan-2-yl]amino]-3-oxopropoxy]ethoxy]ethoxy]ethyl]triazol-4-yl]phenyl]carbamoylamino]pentyl]carbamoylamino]pentanedioic acid has a molecular weight of 2209.33 g/mol, XLogP of -0.41, 82 rotatable bonds, 18 hydrogen bond donors, and 33 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[1-carboxy-5-[[3-[1-[2-[2-[2-[3-[[1-[2-[2-[2-[2-[2-[2-[2-[2-[3-[[1-carboxy-5-[4-(4-iodophenyl)butanoylamino]pentyl]amino]-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethylamino]-1-oxo-6-[[4-[[1,4,7,10-tetrakis(2-amino-2-oxoethyl)-1,4,7,10-tetrazacyclododec-2-yl]methyl]phenyl]carbamothioylamino]hexan-2-yl]amino]-3-oxopropoxy]ethoxy]ethoxy]ethyl]triazol-4-yl]phenyl]carbamoylamino]pentyl]carbamoylamino]pentanedioic acid is sourced from PubChem (CID 146608547), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).