6-amino-2-[[4-oxo-6-phenyl-5-[[4-[[1,4,7-tris(carboxymethyl)-10-(2-methylpropyl)-1,4,7,10-tetrazacyclododec-2-yl]methyl]benzoyl]amino]hexanoyl]amino]hexanoic acid

C44H65N7O11 — CID 158193761

About 6-amino-2-[[4-oxo-6-phenyl-5-[[4-[[1,4,7-tris(carboxymethyl)-10-(2-methylpropyl)-1,4,7,10-tetrazacyclododec-2-yl]methyl]benzoyl]amino]hexanoyl]amino]hexanoic acid

6-amino-2-[[4-oxo-6-phenyl-5-[[4-[[1,4,7-tris(carboxymethyl)-10-(2-methylpropyl)-1,4,7,10-tetrazacyclododec-2-yl]methyl]benzoyl]amino]hexanoyl]amino]hexanoic acid (PubChem CID 158193761) has the molecular formula C44H65N7O11 and a molecular weight of 868.04 g/mol. Its IUPAC name is 6-amino-2-[[4-oxo-6-phenyl-5-[[4-[[1,4,7-tris(carboxymethyl)-10-(2-methylpropyl)-1,4,7,10-tetrazacyclododec-2-yl]methyl]benzoyl]amino]hexanoyl]amino]hexanoic acid.

Molecular Properties

• Compound Name: 6-amino-2-[[4-oxo-6-phenyl-5-[[4-[[1,4,7-tris(carboxymethyl)-10-(2-methylpropyl)-1,4,7,10-tetrazacyclododec-2-yl]methyl]benzoyl]amino]hexanoyl]amino]hexanoic acid
• PubChem CID: 158193761
• Molecular Formula: C44H65N7O11
• Molecular Weight: 868.04 g/mol
• Exact Mass: 867.47
• IUPAC Name: 6-amino-2-[[4-oxo-6-phenyl-5-[[4-[[1,4,7-tris(carboxymethyl)-10-(2-methylpropyl)-1,4,7,10-tetrazacyclododec-2-yl]methyl]benzoyl]amino]hexanoyl]amino]hexanoic acid
• SMILES: CC(C)CN1CCN(CC(=O)O)CCN(CC(=O)O)CC(Cc2ccc(C(=O)NC(Cc3ccccc3)C(=O)CCC(=O)NC(CCCCN)C(=O)O)cc2)N(CC(=O)O)CC1
• InChI: InChI=1S/C44H65N7O11/c1-31(2)26-48-18-19-49(28-40(54)55)20-21-50(29-41(56)57)27-35(51(23-22-48)30-42(58)59)24-33-11-13-34(14-12-33)43(60)47-37(25-32-8-4-3-5-9-32)38(52)15-16-39(53)46-36(44(61)62)10-6-7-17-45/h3-5,8-9,11-14,31,35-37H,6-7,10,15-30,45H2,1-2H3,(H,46,53)(H,47,60)(H,54,55)(H,56,57)(H,58,59)(H,61,62)
• InChIKey: KYZRZXZTIXWQRV-UHFFFAOYSA-N
• XLogP: 1.12
• TPSA: 263.45 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 12
• Rotatable Bonds: 24
• Heavy Atoms: 62
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	868.04
LogP ≤ 5	1.12
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 6-amino-2-[[4-oxo-6-phenyl-5-[[4-[[1,4,7-tris(carboxymethyl)-10-(2-methylpropyl)-1,4,7,10-tetrazacyclododec-2-yl]methyl]benzoyl]amino]hexanoyl]amino]hexanoic acid?

The IUPAC name of 6-amino-2-[[4-oxo-6-phenyl-5-[[4-[[1,4,7-tris(carboxymethyl)-10-(2-methylpropyl)-1,4,7,10-tetrazacyclododec-2-yl]methyl]benzoyl]amino]hexanoyl]amino]hexanoic acid (CID 158193761) is 6-amino-2-[[4-oxo-6-phenyl-5-[[4-[[1,4,7-tris(carboxymethyl)-10-(2-methylpropyl)-1,4,7,10-tetrazacyclododec-2-yl]methyl]benzoyl]amino]hexanoyl]amino]hexanoic acid.

What is the SMILES notation for 6-amino-2-[[4-oxo-6-phenyl-5-[[4-[[1,4,7-tris(carboxymethyl)-10-(2-methylpropyl)-1,4,7,10-tetrazacyclododec-2-yl]methyl]benzoyl]amino]hexanoyl]amino]hexanoic acid?

The canonical SMILES for 6-amino-2-[[4-oxo-6-phenyl-5-[[4-[[1,4,7-tris(carboxymethyl)-10-(2-methylpropyl)-1,4,7,10-tetrazacyclododec-2-yl]methyl]benzoyl]amino]hexanoyl]amino]hexanoic acid is CC(C)CN1CCN(CC(=O)O)CCN(CC(=O)O)CC(Cc2ccc(C(=O)NC(Cc3ccccc3)C(=O)CCC(=O)NC(CCCCN)C(=O)O)cc2)N(CC(=O)O)CC1.

What is the InChIKey of 6-amino-2-[[4-oxo-6-phenyl-5-[[4-[[1,4,7-tris(carboxymethyl)-10-(2-methylpropyl)-1,4,7,10-tetrazacyclododec-2-yl]methyl]benzoyl]amino]hexanoyl]amino]hexanoic acid?

The InChIKey is KYZRZXZTIXWQRV-UHFFFAOYSA-N. The full InChI is InChI=1S/C44H65N7O11/c1-31(2)26-48-18-19-49(28-40(54)55)20-21-50(29-41(56)57)27-35(51(23-22-48)30-42(58)59)24-33-11-13-34(14-12-33)43(60)47-37(25-32-8-4-3-5-9-32)38(52)15-16-39(53)46-36(44(61)62)10-6-7-17-45/h3-5,8-9,11-14,31,35-37H,6-7,10,15-30,45H2,1-2H3,(H,46,53)(H,47,60)(H,54,55)(H,56,57)(H,58,59)(H,61,62).

What are the key properties of 6-amino-2-[[4-oxo-6-phenyl-5-[[4-[[1,4,7-tris(carboxymethyl)-10-(2-methylpropyl)-1,4,7,10-tetrazacyclododec-2-yl]methyl]benzoyl]amino]hexanoyl]amino]hexanoic acid?

6-amino-2-[[4-oxo-6-phenyl-5-[[4-[[1,4,7-tris(carboxymethyl)-10-(2-methylpropyl)-1,4,7,10-tetrazacyclododec-2-yl]methyl]benzoyl]amino]hexanoyl]amino]hexanoic acid has a molecular weight of 868.04 g/mol, XLogP of 1.12, 24 rotatable bonds, 7 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 6-amino-2-[[4-oxo-6-phenyl-5-[[4-[[1,4,7-tris(carboxymethyl)-10-(2-methylpropyl)-1,4,7,10-tetrazacyclododec-2-yl]methyl]benzoyl]amino]hexanoyl]amino]hexanoic acid is sourced from PubChem (CID 158193761), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).