2-[[5-[[3-[(Z)-2-amino-1-[[2-[[1-[[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]-2-oxoethyl]amino]ethenyl]phenyl]carbamoylamino]-1-carboxypentyl]carbamoylamino]pentanedioic acid

C67H94IN15O21S — CID 137418090

About 2-[[5-[[3-[(Z)-2-amino-1-[[2-[[1-[[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]-2-oxoethyl]amino]ethenyl]phenyl]carbamoylamino]-1-carboxypentyl]carbamoylamino]pentanedioic acid

2-[[5-[[3-[(Z)-2-amino-1-[[2-[[1-[[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]-2-oxoethyl]amino]ethenyl]phenyl]carbamoylamino]-1-carboxypentyl]carbamoylamino]pentanedioic acid (PubChem CID 137418090) has the molecular formula C67H94IN15O21S and a molecular weight of 1604.54 g/mol. Its IUPAC name is 2-[[5-[[3-[(Z)-2-amino-1-[[2-[[1-[[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]-2-oxoethyl]amino]ethenyl]phenyl]carbamoylamino]-1-carboxypentyl]carbamoylamino]pentanedioic acid.

Molecular Properties

• Compound Name: 2-[[5-[[3-[(Z)-2-amino-1-[[2-[[1-[[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]-2-oxoethyl]amino]ethenyl]phenyl]carbamoylamino]-1-carboxypentyl]carbamoylamino]pentanedioic acid
• PubChem CID: 137418090
• Molecular Formula: C67H94IN15O21S
• Molecular Weight: 1604.54 g/mol
• Exact Mass: 1603.55
• IUPAC Name: 2-[[5-[[3-[(Z)-2-amino-1-[[2-[[1-[[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]-2-oxoethyl]amino]ethenyl]phenyl]carbamoylamino]-1-carboxypentyl]carbamoylamino]pentanedioic acid
• SMILES: N/C=C(\NCC(=O)NC(CCCCNC(=S)Nc1ccc(CC2CN(CC(=O)O)CCN(CC(=O)O)CCN(CC(=O)O)CCN2CC(=O)O)cc1)C(=O)NC(CCCCNC(=O)Cc1ccc(I)cc1)C(=O)O)c1cccc(NC(=O)NCCCCC(NC(=O)NC(CCC(=O)O)C(=O)O)C(=O)O)c1
• InChI: InChI=1S/C67H94IN15O21S/c68-45-17-13-43(14-18-45)33-54(84)70-23-4-2-11-50(62(97)98)77-61(96)49(76-55(85)36-73-53(35-69)44-8-7-9-47(34-44)74-65(103)71-24-5-3-12-51(63(99)100)78-66(104)79-52(64(101)102)21-22-56(86)87)10-1-6-25-72-67(105)75-46-19-15-42(16-20-46)32-48-37-82(40-59(92)93)29-28-80(38-57(88)89)26-27-81(39-58(90)91)30-31-83(48)41-60(94)95/h7-9,13-20,34-35,48-52,73H,1-6,10-12,21-33,36-41,69H2,(H,70,84)(H,76,85)(H,77,96)(H,86,87)(H,88,89)(H,90,91)(H,92,93)(H,94,95)(H,97,98)(H,99,100)(H,101,102)(H2,71,74,103)(H2,72,75,105)(H2,78,79,104)/b53-35-
• InChIKey: HORKPBYPVQXCAY-GGTPDCIFSA-N
• XLogP: 0.71
• TPSA: 543.03 Ų
• H-Bond Donors: 19
• H-Bond Acceptors: 20
• Rotatable Bonds: 44
• Heavy Atoms: 105
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1604.54
LogP ≤ 5	0.71
H-Bond Donors ≤ 5	19
H-Bond Acceptors ≤ 10	20

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-[[5-[[3-[(Z)-2-amino-1-[[2-[[1-[[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]-2-oxoethyl]amino]ethenyl]phenyl]carbamoylamino]-1-carboxypentyl]carbamoylamino]pentanedioic acid?

The IUPAC name of 2-[[5-[[3-[(Z)-2-amino-1-[[2-[[1-[[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]-2-oxoethyl]amino]ethenyl]phenyl]carbamoylamino]-1-carboxypentyl]carbamoylamino]pentanedioic acid (CID 137418090) is 2-[[5-[[3-[(Z)-2-amino-1-[[2-[[1-[[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]-2-oxoethyl]amino]ethenyl]phenyl]carbamoylamino]-1-carboxypentyl]carbamoylamino]pentanedioic acid.

What is the SMILES notation for 2-[[5-[[3-[(Z)-2-amino-1-[[2-[[1-[[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]-2-oxoethyl]amino]ethenyl]phenyl]carbamoylamino]-1-carboxypentyl]carbamoylamino]pentanedioic acid?

The canonical SMILES for 2-[[5-[[3-[(Z)-2-amino-1-[[2-[[1-[[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]-2-oxoethyl]amino]ethenyl]phenyl]carbamoylamino]-1-carboxypentyl]carbamoylamino]pentanedioic acid is N/C=C(\NCC(=O)NC(CCCCNC(=S)Nc1ccc(CC2CN(CC(=O)O)CCN(CC(=O)O)CCN(CC(=O)O)CCN2CC(=O)O)cc1)C(=O)NC(CCCCNC(=O)Cc1ccc(I)cc1)C(=O)O)c1cccc(NC(=O)NCCCCC(NC(=O)NC(CCC(=O)O)C(=O)O)C(=O)O)c1.

What is the InChIKey of 2-[[5-[[3-[(Z)-2-amino-1-[[2-[[1-[[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]-2-oxoethyl]amino]ethenyl]phenyl]carbamoylamino]-1-carboxypentyl]carbamoylamino]pentanedioic acid?

The InChIKey is HORKPBYPVQXCAY-GGTPDCIFSA-N. The full InChI is InChI=1S/C67H94IN15O21S/c68-45-17-13-43(14-18-45)33-54(84)70-23-4-2-11-50(62(97)98)77-61(96)49(76-55(85)36-73-53(35-69)44-8-7-9-47(34-44)74-65(103)71-24-5-3-12-51(63(99)100)78-66(104)79-52(64(101)102)21-22-56(86)87)10-1-6-25-72-67(105)75-46-19-15-42(16-20-46)32-48-37-82(40-59(92)93)29-28-80(38-57(88)89)26-27-81(39-58(90)91)30-31-83(48)41-60(94)95/h7-9,13-20,34-35,48-52,73H,1-6,10-12,21-33,36-41,69H2,(H,70,84)(H,76,85)(H,77,96)(H,86,87)(H,88,89)(H,90,91)(H,92,93)(H,94,95)(H,97,98)(H,99,100)(H,101,102)(H2,71,74,103)(H2,72,75,105)(H2,78,79,104)/b53-35-.

What are the key properties of 2-[[5-[[3-[(Z)-2-amino-1-[[2-[[1-[[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]-2-oxoethyl]amino]ethenyl]phenyl]carbamoylamino]-1-carboxypentyl]carbamoylamino]pentanedioic acid?

2-[[5-[[3-[(Z)-2-amino-1-[[2-[[1-[[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]-2-oxoethyl]amino]ethenyl]phenyl]carbamoylamino]-1-carboxypentyl]carbamoylamino]pentanedioic acid has a molecular weight of 1604.54 g/mol, XLogP of 0.71, 44 rotatable bonds, 19 hydrogen bond donors, and 20 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[5-[[3-[(Z)-2-amino-1-[[2-[[1-[[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]-2-oxoethyl]amino]ethenyl]phenyl]carbamoylamino]-1-carboxypentyl]carbamoylamino]pentanedioic acid is sourced from PubChem (CID 137418090), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).