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

C37H55N7O15 — CID 153294140

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

2-[[1-carboxy-5-[[4-[3-oxo-4-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]butyl]benzoyl]amino]pentyl]carbamoylamino]pentanedioic acid (PubChem CID 153294140) has the molecular formula C37H55N7O15 and a molecular weight of 837.88 g/mol. Its IUPAC name is 2-[[1-carboxy-5-[[4-[3-oxo-4-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]butyl]benzoyl]amino]pentyl]carbamoylamino]pentanedioic acid.

Molecular Properties

• Compound Name: 2-[[1-carboxy-5-[[4-[3-oxo-4-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]butyl]benzoyl]amino]pentyl]carbamoylamino]pentanedioic acid
• PubChem CID: 153294140
• Molecular Formula: C37H55N7O15
• Molecular Weight: 837.88 g/mol
• Exact Mass: 837.38
• IUPAC Name: 2-[[1-carboxy-5-[[4-[3-oxo-4-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]butyl]benzoyl]amino]pentyl]carbamoylamino]pentanedioic acid
• SMILES: O=C(O)CCC(NC(=O)NC(CCCCNC(=O)c1ccc(CCC(=O)CN2CCN(CC(=O)O)CCN(CC(=O)O)CCN(CC(=O)O)CC2)cc1)C(=O)O)C(=O)O
• InChI: InChI=1S/C37H55N7O15/c45-27(21-41-13-15-42(22-31(48)49)17-19-44(24-33(52)53)20-18-43(16-14-41)23-32(50)51)9-6-25-4-7-26(8-5-25)34(54)38-12-2-1-3-28(35(55)56)39-37(59)40-29(36(57)58)10-11-30(46)47/h4-5,7-8,28-29H,1-3,6,9-24H2,(H,38,54)(H,46,47)(H,48,49)(H,50,51)(H,52,53)(H,55,56)(H,57,58)(H2,39,40,59)
• InChIKey: AEPHFDIUBJIOQQ-UHFFFAOYSA-N
• XLogP: -1.37
• TPSA: 324.06 Ų
• H-Bond Donors: 9
• H-Bond Acceptors: 13
• Rotatable Bonds: 24
• Heavy Atoms: 59
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	837.88
LogP ≤ 5	-1.37
H-Bond Donors ≤ 5	9
H-Bond Acceptors ≤ 10	13

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-[3-oxo-4-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]butyl]benzoyl]amino]pentyl]carbamoylamino]pentanedioic acid?

The IUPAC name of 2-[[1-carboxy-5-[[4-[3-oxo-4-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]butyl]benzoyl]amino]pentyl]carbamoylamino]pentanedioic acid (CID 153294140) is 2-[[1-carboxy-5-[[4-[3-oxo-4-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]butyl]benzoyl]amino]pentyl]carbamoylamino]pentanedioic acid.

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

The canonical SMILES for 2-[[1-carboxy-5-[[4-[3-oxo-4-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]butyl]benzoyl]amino]pentyl]carbamoylamino]pentanedioic acid is O=C(O)CCC(NC(=O)NC(CCCCNC(=O)c1ccc(CCC(=O)CN2CCN(CC(=O)O)CCN(CC(=O)O)CCN(CC(=O)O)CC2)cc1)C(=O)O)C(=O)O.

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

The InChIKey is AEPHFDIUBJIOQQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H55N7O15/c45-27(21-41-13-15-42(22-31(48)49)17-19-44(24-33(52)53)20-18-43(16-14-41)23-32(50)51)9-6-25-4-7-26(8-5-25)34(54)38-12-2-1-3-28(35(55)56)39-37(59)40-29(36(57)58)10-11-30(46)47/h4-5,7-8,28-29H,1-3,6,9-24H2,(H,38,54)(H,46,47)(H,48,49)(H,50,51)(H,52,53)(H,55,56)(H,57,58)(H2,39,40,59).

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

2-[[1-carboxy-5-[[4-[3-oxo-4-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]butyl]benzoyl]amino]pentyl]carbamoylamino]pentanedioic acid has a molecular weight of 837.88 g/mol, XLogP of -1.37, 24 rotatable bonds, 9 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[1-carboxy-5-[[4-[3-oxo-4-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]butyl]benzoyl]amino]pentyl]carbamoylamino]pentanedioic acid is sourced from PubChem (CID 153294140), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).