2-[[1-carboxy-5-[[4-[[[4-[[[4-[3-oxo-3-[4-[[[2-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetyl]amino]methyl]phenyl]propyl]benzoyl]amino]methyl]benzoyl]amino]methyl]benzoyl]amino]pentyl]carbamoylamino]pentanedioic acid

C61H76N10O18 — CID 147156295

About 2-[[1-carboxy-5-[[4-[[[4-[[[4-[3-oxo-3-[4-[[[2-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetyl]amino]methyl]phenyl]propyl]benzoyl]amino]methyl]benzoyl]amino]methyl]benzoyl]amino]pentyl]carbamoylamino]pentanedioic acid

2-[[1-carboxy-5-[[4-[[[4-[[[4-[3-oxo-3-[4-[[[2-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetyl]amino]methyl]phenyl]propyl]benzoyl]amino]methyl]benzoyl]amino]methyl]benzoyl]amino]pentyl]carbamoylamino]pentanedioic acid (PubChem CID 147156295) has the molecular formula C61H76N10O18 and a molecular weight of 1237.33 g/mol. Its IUPAC name is 2-[[1-carboxy-5-[[4-[[[4-[[[4-[3-oxo-3-[4-[[[2-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetyl]amino]methyl]phenyl]propyl]benzoyl]amino]methyl]benzoyl]amino]methyl]benzoyl]amino]pentyl]carbamoylamino]pentanedioic acid.

Molecular Properties

• Compound Name: 2-[[1-carboxy-5-[[4-[[[4-[[[4-[3-oxo-3-[4-[[[2-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetyl]amino]methyl]phenyl]propyl]benzoyl]amino]methyl]benzoyl]amino]methyl]benzoyl]amino]pentyl]carbamoylamino]pentanedioic acid
• PubChem CID: 147156295
• Molecular Formula: C61H76N10O18
• Molecular Weight: 1237.33 g/mol
• Exact Mass: 1236.53
• IUPAC Name: 2-[[1-carboxy-5-[[4-[[[4-[[[4-[3-oxo-3-[4-[[[2-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetyl]amino]methyl]phenyl]propyl]benzoyl]amino]methyl]benzoyl]amino]methyl]benzoyl]amino]pentyl]carbamoylamino]pentanedioic acid
• SMILES: O=C(O)CCC(NC(=O)NC(CCCCNC(=O)c1ccc(CNC(=O)c2ccc(CNC(=O)c3ccc(CCC(=O)c4ccc(CNC(=O)CN5CCN(CC(=O)O)CCN(CC(=O)O)CCN(CC(=O)O)CC5)cc4)cc3)cc2)cc1)C(=O)O)C(=O)O
• InChI: InChI=1S/C61H76N10O18/c72-50(44-13-6-41(7-14-44)33-63-51(73)36-68-25-27-69(37-53(76)77)29-31-71(39-55(80)81)32-30-70(28-26-68)38-54(78)79)22-12-40-4-15-46(16-5-40)57(83)64-35-43-10-19-47(20-11-43)58(84)65-34-42-8-17-45(18-9-42)56(82)62-24-2-1-3-48(59(85)86)66-61(89)67-49(60(87)88)21-23-52(74)75/h4-11,13-20,48-49H,1-3,12,21-39H2,(H,62,82)(H,63,73)(H,64,83)(H,65,84)(H,74,75)(H,76,77)(H,78,79)(H,80,81)(H,85,86)(H,87,88)(H2,66,67,89)
• InChIKey: BUYWONLPHQAHDP-UHFFFAOYSA-N
• XLogP: 1.42
• TPSA: 411.36 Ų
• H-Bond Donors: 12
• H-Bond Acceptors: 16
• Rotatable Bonds: 33
• Heavy Atoms: 89
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1237.33
LogP ≤ 5	1.42
H-Bond Donors ≤ 5	12
H-Bond Acceptors ≤ 10	16

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[[1-carboxy-5-[[4-[[[4-[[[4-[3-oxo-3-[4-[[[2-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetyl]amino]methyl]phenyl]propyl]benzoyl]amino]methyl]benzoyl]amino]methyl]benzoyl]amino]pentyl]carbamoylamino]pentanedioic acid?

The IUPAC name of 2-[[1-carboxy-5-[[4-[[[4-[[[4-[3-oxo-3-[4-[[[2-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetyl]amino]methyl]phenyl]propyl]benzoyl]amino]methyl]benzoyl]amino]methyl]benzoyl]amino]pentyl]carbamoylamino]pentanedioic acid (CID 147156295) is 2-[[1-carboxy-5-[[4-[[[4-[[[4-[3-oxo-3-[4-[[[2-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetyl]amino]methyl]phenyl]propyl]benzoyl]amino]methyl]benzoyl]amino]methyl]benzoyl]amino]pentyl]carbamoylamino]pentanedioic acid.

What is the SMILES notation for 2-[[1-carboxy-5-[[4-[[[4-[[[4-[3-oxo-3-[4-[[[2-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetyl]amino]methyl]phenyl]propyl]benzoyl]amino]methyl]benzoyl]amino]methyl]benzoyl]amino]pentyl]carbamoylamino]pentanedioic acid?

The canonical SMILES for 2-[[1-carboxy-5-[[4-[[[4-[[[4-[3-oxo-3-[4-[[[2-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetyl]amino]methyl]phenyl]propyl]benzoyl]amino]methyl]benzoyl]amino]methyl]benzoyl]amino]pentyl]carbamoylamino]pentanedioic acid is O=C(O)CCC(NC(=O)NC(CCCCNC(=O)c1ccc(CNC(=O)c2ccc(CNC(=O)c3ccc(CCC(=O)c4ccc(CNC(=O)CN5CCN(CC(=O)O)CCN(CC(=O)O)CCN(CC(=O)O)CC5)cc4)cc3)cc2)cc1)C(=O)O)C(=O)O.

What is the InChIKey of 2-[[1-carboxy-5-[[4-[[[4-[[[4-[3-oxo-3-[4-[[[2-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetyl]amino]methyl]phenyl]propyl]benzoyl]amino]methyl]benzoyl]amino]methyl]benzoyl]amino]pentyl]carbamoylamino]pentanedioic acid?

The InChIKey is BUYWONLPHQAHDP-UHFFFAOYSA-N. The full InChI is InChI=1S/C61H76N10O18/c72-50(44-13-6-41(7-14-44)33-63-51(73)36-68-25-27-69(37-53(76)77)29-31-71(39-55(80)81)32-30-70(28-26-68)38-54(78)79)22-12-40-4-15-46(16-5-40)57(83)64-35-43-10-19-47(20-11-43)58(84)65-34-42-8-17-45(18-9-42)56(82)62-24-2-1-3-48(59(85)86)66-61(89)67-49(60(87)88)21-23-52(74)75/h4-11,13-20,48-49H,1-3,12,21-39H2,(H,62,82)(H,63,73)(H,64,83)(H,65,84)(H,74,75)(H,76,77)(H,78,79)(H,80,81)(H,85,86)(H,87,88)(H2,66,67,89).

What are the key properties of 2-[[1-carboxy-5-[[4-[[[4-[[[4-[3-oxo-3-[4-[[[2-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetyl]amino]methyl]phenyl]propyl]benzoyl]amino]methyl]benzoyl]amino]methyl]benzoyl]amino]pentyl]carbamoylamino]pentanedioic acid?

2-[[1-carboxy-5-[[4-[[[4-[[[4-[3-oxo-3-[4-[[[2-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetyl]amino]methyl]phenyl]propyl]benzoyl]amino]methyl]benzoyl]amino]methyl]benzoyl]amino]pentyl]carbamoylamino]pentanedioic acid has a molecular weight of 1237.33 g/mol, XLogP of 1.42, 33 rotatable bonds, 12 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[1-carboxy-5-[[4-[[[4-[[[4-[3-oxo-3-[4-[[[2-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetyl]amino]methyl]phenyl]propyl]benzoyl]amino]methyl]benzoyl]amino]methyl]benzoyl]amino]pentyl]carbamoylamino]pentanedioic acid is sourced from PubChem (CID 147156295), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).