2-[[(1R)-1-carboxy-5-[[4-[[[4-carboxy-4-[2-(carboxymethylamino)ethyl-[2-[carboxymethyl-[2-(carboxymethylamino)ethyl]amino]ethyl]amino]butanoyl]amino]methyl]benzoyl]-[(4-iodophenyl)methyl]amino]pentyl]carbamoylamino]pentanedioic acid

C44H61IN8O17 — CID 145374588

About 2-[[(1R)-1-carboxy-5-[[4-[[[4-carboxy-4-[2-(carboxymethylamino)ethyl-[2-[carboxymethyl-[2-(carboxymethylamino)ethyl]amino]ethyl]amino]butanoyl]amino]methyl]benzoyl]-[(4-iodophenyl)methyl]amino]pentyl]carbamoylamino]pentanedioic acid

2-[[(1R)-1-carboxy-5-[[4-[[[4-carboxy-4-[2-(carboxymethylamino)ethyl-[2-[carboxymethyl-[2-(carboxymethylamino)ethyl]amino]ethyl]amino]butanoyl]amino]methyl]benzoyl]-[(4-iodophenyl)methyl]amino]pentyl]carbamoylamino]pentanedioic acid (PubChem CID 145374588) has the molecular formula C44H61IN8O17 and a molecular weight of 1100.91 g/mol. Its IUPAC name is 2-[[(1R)-1-carboxy-5-[[4-[[[4-carboxy-4-[2-(carboxymethylamino)ethyl-[2-[carboxymethyl-[2-(carboxymethylamino)ethyl]amino]ethyl]amino]butanoyl]amino]methyl]benzoyl]-[(4-iodophenyl)methyl]amino]pentyl]carbamoylamino]pentanedioic acid.

Molecular Properties

• Compound Name: 2-[[(1R)-1-carboxy-5-[[4-[[[4-carboxy-4-[2-(carboxymethylamino)ethyl-[2-[carboxymethyl-[2-(carboxymethylamino)ethyl]amino]ethyl]amino]butanoyl]amino]methyl]benzoyl]-[(4-iodophenyl)methyl]amino]pentyl]carbamoylamino]pentanedioic acid
• PubChem CID: 145374588
• Molecular Formula: C44H61IN8O17
• Molecular Weight: 1100.91 g/mol
• Exact Mass: 1100.32
• IUPAC Name: 2-[[(1R)-1-carboxy-5-[[4-[[[4-carboxy-4-[2-(carboxymethylamino)ethyl-[2-[carboxymethyl-[2-(carboxymethylamino)ethyl]amino]ethyl]amino]butanoyl]amino]methyl]benzoyl]-[(4-iodophenyl)methyl]amino]pentyl]carbamoylamino]pentanedioic acid
• SMILES: O=C(O)CCC(NC(=O)N[C@H](CCCCN(Cc1ccc(I)cc1)C(=O)c1ccc(CNC(=O)CCC(C(=O)O)N(CCNCC(=O)O)CCN(CCNCC(=O)O)CC(=O)O)cc1)C(=O)O)C(=O)O
• InChI: InChI=1S/C44H61IN8O17/c45-31-10-6-29(7-11-31)26-53(18-2-1-3-32(41(64)65)49-44(70)50-33(42(66)67)12-15-36(55)56)40(63)30-8-4-28(5-9-30)23-48-35(54)14-13-34(43(68)69)52(20-17-47-25-38(59)60)22-21-51(27-39(61)62)19-16-46-24-37(57)58/h4-11,32-34,46-47H,1-3,12-27H2,(H,48,54)(H,55,56)(H,57,58)(H,59,60)(H,61,62)(H,64,65)(H,66,67)(H,68,69)(H2,49,50,70)/t32-,33?,34?/m1/s1
• InChIKey: AQHOIVNJHSZLRO-XQTVSKJUSA-N
• XLogP: 0.06
• TPSA: 382.18 Ų
• H-Bond Donors: 12
• H-Bond Acceptors: 14
• Rotatable Bonds: 37
• Heavy Atoms: 70
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1100.91
LogP ≤ 5	0.06
H-Bond Donors ≤ 5	12
H-Bond Acceptors ≤ 10	14

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[[(1R)-1-carboxy-5-[[4-[[[4-carboxy-4-[2-(carboxymethylamino)ethyl-[2-[carboxymethyl-[2-(carboxymethylamino)ethyl]amino]ethyl]amino]butanoyl]amino]methyl]benzoyl]-[(4-iodophenyl)methyl]amino]pentyl]carbamoylamino]pentanedioic acid?

The IUPAC name of 2-[[(1R)-1-carboxy-5-[[4-[[[4-carboxy-4-[2-(carboxymethylamino)ethyl-[2-[carboxymethyl-[2-(carboxymethylamino)ethyl]amino]ethyl]amino]butanoyl]amino]methyl]benzoyl]-[(4-iodophenyl)methyl]amino]pentyl]carbamoylamino]pentanedioic acid (CID 145374588) is 2-[[(1R)-1-carboxy-5-[[4-[[[4-carboxy-4-[2-(carboxymethylamino)ethyl-[2-[carboxymethyl-[2-(carboxymethylamino)ethyl]amino]ethyl]amino]butanoyl]amino]methyl]benzoyl]-[(4-iodophenyl)methyl]amino]pentyl]carbamoylamino]pentanedioic acid.

What is the SMILES notation for 2-[[(1R)-1-carboxy-5-[[4-[[[4-carboxy-4-[2-(carboxymethylamino)ethyl-[2-[carboxymethyl-[2-(carboxymethylamino)ethyl]amino]ethyl]amino]butanoyl]amino]methyl]benzoyl]-[(4-iodophenyl)methyl]amino]pentyl]carbamoylamino]pentanedioic acid?

The canonical SMILES for 2-[[(1R)-1-carboxy-5-[[4-[[[4-carboxy-4-[2-(carboxymethylamino)ethyl-[2-[carboxymethyl-[2-(carboxymethylamino)ethyl]amino]ethyl]amino]butanoyl]amino]methyl]benzoyl]-[(4-iodophenyl)methyl]amino]pentyl]carbamoylamino]pentanedioic acid is O=C(O)CCC(NC(=O)N[C@H](CCCCN(Cc1ccc(I)cc1)C(=O)c1ccc(CNC(=O)CCC(C(=O)O)N(CCNCC(=O)O)CCN(CCNCC(=O)O)CC(=O)O)cc1)C(=O)O)C(=O)O.

What is the InChIKey of 2-[[(1R)-1-carboxy-5-[[4-[[[4-carboxy-4-[2-(carboxymethylamino)ethyl-[2-[carboxymethyl-[2-(carboxymethylamino)ethyl]amino]ethyl]amino]butanoyl]amino]methyl]benzoyl]-[(4-iodophenyl)methyl]amino]pentyl]carbamoylamino]pentanedioic acid?

The InChIKey is AQHOIVNJHSZLRO-XQTVSKJUSA-N. The full InChI is InChI=1S/C44H61IN8O17/c45-31-10-6-29(7-11-31)26-53(18-2-1-3-32(41(64)65)49-44(70)50-33(42(66)67)12-15-36(55)56)40(63)30-8-4-28(5-9-30)23-48-35(54)14-13-34(43(68)69)52(20-17-47-25-38(59)60)22-21-51(27-39(61)62)19-16-46-24-37(57)58/h4-11,32-34,46-47H,1-3,12-27H2,(H,48,54)(H,55,56)(H,57,58)(H,59,60)(H,61,62)(H,64,65)(H,66,67)(H,68,69)(H2,49,50,70)/t32-,33?,34?/m1/s1.

What are the key properties of 2-[[(1R)-1-carboxy-5-[[4-[[[4-carboxy-4-[2-(carboxymethylamino)ethyl-[2-[carboxymethyl-[2-(carboxymethylamino)ethyl]amino]ethyl]amino]butanoyl]amino]methyl]benzoyl]-[(4-iodophenyl)methyl]amino]pentyl]carbamoylamino]pentanedioic acid?

2-[[(1R)-1-carboxy-5-[[4-[[[4-carboxy-4-[2-(carboxymethylamino)ethyl-[2-[carboxymethyl-[2-(carboxymethylamino)ethyl]amino]ethyl]amino]butanoyl]amino]methyl]benzoyl]-[(4-iodophenyl)methyl]amino]pentyl]carbamoylamino]pentanedioic acid has a molecular weight of 1100.91 g/mol, XLogP of 0.06, 37 rotatable bonds, 12 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[(1R)-1-carboxy-5-[[4-[[[4-carboxy-4-[2-(carboxymethylamino)ethyl-[2-[carboxymethyl-[2-(carboxymethylamino)ethyl]amino]ethyl]amino]butanoyl]amino]methyl]benzoyl]-[(4-iodophenyl)methyl]amino]pentyl]carbamoylamino]pentanedioic acid is sourced from PubChem (CID 145374588), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).