5-[[3-[2-[[5-(3-bromo-2,4,6-trimethylanilino)-2-(hexanoylamino)-5-oxopentanoyl]amino]-2-methylpropoxy]-2,2-dimethylpropyl]amino]-5-oxo-2-[3,6,9-tris(carboxymethyl)-1,3,6,9-tetrazacycloundec-1-yl]pentanoic acid

C47H77BrN8O13 — CID 170966543

About 5-[[3-[2-[[5-(3-bromo-2,4,6-trimethylanilino)-2-(hexanoylamino)-5-oxopentanoyl]amino]-2-methylpropoxy]-2,2-dimethylpropyl]amino]-5-oxo-2-[3,6,9-tris(carboxymethyl)-1,3,6,9-tetrazacycloundec-1-yl]pentanoic acid

5-[[3-[2-[[5-(3-bromo-2,4,6-trimethylanilino)-2-(hexanoylamino)-5-oxopentanoyl]amino]-2-methylpropoxy]-2,2-dimethylpropyl]amino]-5-oxo-2-[3,6,9-tris(carboxymethyl)-1,3,6,9-tetrazacycloundec-1-yl]pentanoic acid (PubChem CID 170966543) has the molecular formula C47H77BrN8O13 and a molecular weight of 1042.08 g/mol. Its IUPAC name is 5-[[3-[2-[[5-(3-bromo-2,4,6-trimethylanilino)-2-(hexanoylamino)-5-oxopentanoyl]amino]-2-methylpropoxy]-2,2-dimethylpropyl]amino]-5-oxo-2-[3,6,9-tris(carboxymethyl)-1,3,6,9-tetrazacycloundec-1-yl]pentanoic acid.

Molecular Properties

• Compound Name: 5-[[3-[2-[[5-(3-bromo-2,4,6-trimethylanilino)-2-(hexanoylamino)-5-oxopentanoyl]amino]-2-methylpropoxy]-2,2-dimethylpropyl]amino]-5-oxo-2-[3,6,9-tris(carboxymethyl)-1,3,6,9-tetrazacycloundec-1-yl]pentanoic acid
• PubChem CID: 170966543
• Molecular Formula: C47H77BrN8O13
• Molecular Weight: 1042.08 g/mol
• Exact Mass: 1040.48
• IUPAC Name: 5-[[3-[2-[[5-(3-bromo-2,4,6-trimethylanilino)-2-(hexanoylamino)-5-oxopentanoyl]amino]-2-methylpropoxy]-2,2-dimethylpropyl]amino]-5-oxo-2-[3,6,9-tris(carboxymethyl)-1,3,6,9-tetrazacycloundec-1-yl]pentanoic acid
• SMILES: CCCCCC(=O)NC(CCC(=O)Nc1c(C)cc(C)c(Br)c1C)C(=O)NC(C)(C)COCC(C)(C)CNC(=O)CCC(C(=O)O)N1CCN(CC(=O)O)CCN(CC(=O)O)CCN(CC(=O)O)C1
• InChI: InChI=1S/C47H77BrN8O13/c1-9-10-11-12-37(58)50-34(13-15-38(59)51-43-32(3)23-31(2)42(48)33(43)4)44(66)52-47(7,8)29-69-28-46(5,6)27-49-36(57)16-14-35(45(67)68)56-22-21-54(25-40(62)63)18-17-53(24-39(60)61)19-20-55(30-56)26-41(64)65/h23,34-35H,9-22,24-30H2,1-8H3,(H,49,57)(H,50,58)(H,51,59)(H,52,66)(H,60,61)(H,62,63)(H,64,65)(H,67,68)
• InChIKey: DNGKFBQCHIHGTI-UHFFFAOYSA-N
• XLogP: 2.88
• TPSA: 287.79 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 13
• Rotatable Bonds: 28
• Heavy Atoms: 69
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1042.08
LogP ≤ 5	2.88
H-Bond Donors ≤ 5	8
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 5-[[3-[2-[[5-(3-bromo-2,4,6-trimethylanilino)-2-(hexanoylamino)-5-oxopentanoyl]amino]-2-methylpropoxy]-2,2-dimethylpropyl]amino]-5-oxo-2-[3,6,9-tris(carboxymethyl)-1,3,6,9-tetrazacycloundec-1-yl]pentanoic acid?

The IUPAC name of 5-[[3-[2-[[5-(3-bromo-2,4,6-trimethylanilino)-2-(hexanoylamino)-5-oxopentanoyl]amino]-2-methylpropoxy]-2,2-dimethylpropyl]amino]-5-oxo-2-[3,6,9-tris(carboxymethyl)-1,3,6,9-tetrazacycloundec-1-yl]pentanoic acid (CID 170966543) is 5-[[3-[2-[[5-(3-bromo-2,4,6-trimethylanilino)-2-(hexanoylamino)-5-oxopentanoyl]amino]-2-methylpropoxy]-2,2-dimethylpropyl]amino]-5-oxo-2-[3,6,9-tris(carboxymethyl)-1,3,6,9-tetrazacycloundec-1-yl]pentanoic acid.

What is the SMILES notation for 5-[[3-[2-[[5-(3-bromo-2,4,6-trimethylanilino)-2-(hexanoylamino)-5-oxopentanoyl]amino]-2-methylpropoxy]-2,2-dimethylpropyl]amino]-5-oxo-2-[3,6,9-tris(carboxymethyl)-1,3,6,9-tetrazacycloundec-1-yl]pentanoic acid?

The canonical SMILES for 5-[[3-[2-[[5-(3-bromo-2,4,6-trimethylanilino)-2-(hexanoylamino)-5-oxopentanoyl]amino]-2-methylpropoxy]-2,2-dimethylpropyl]amino]-5-oxo-2-[3,6,9-tris(carboxymethyl)-1,3,6,9-tetrazacycloundec-1-yl]pentanoic acid is CCCCCC(=O)NC(CCC(=O)Nc1c(C)cc(C)c(Br)c1C)C(=O)NC(C)(C)COCC(C)(C)CNC(=O)CCC(C(=O)O)N1CCN(CC(=O)O)CCN(CC(=O)O)CCN(CC(=O)O)C1.

What is the InChIKey of 5-[[3-[2-[[5-(3-bromo-2,4,6-trimethylanilino)-2-(hexanoylamino)-5-oxopentanoyl]amino]-2-methylpropoxy]-2,2-dimethylpropyl]amino]-5-oxo-2-[3,6,9-tris(carboxymethyl)-1,3,6,9-tetrazacycloundec-1-yl]pentanoic acid?

The InChIKey is DNGKFBQCHIHGTI-UHFFFAOYSA-N. The full InChI is InChI=1S/C47H77BrN8O13/c1-9-10-11-12-37(58)50-34(13-15-38(59)51-43-32(3)23-31(2)42(48)33(43)4)44(66)52-47(7,8)29-69-28-46(5,6)27-49-36(57)16-14-35(45(67)68)56-22-21-54(25-40(62)63)18-17-53(24-39(60)61)19-20-55(30-56)26-41(64)65/h23,34-35H,9-22,24-30H2,1-8H3,(H,49,57)(H,50,58)(H,51,59)(H,52,66)(H,60,61)(H,62,63)(H,64,65)(H,67,68).

What are the key properties of 5-[[3-[2-[[5-(3-bromo-2,4,6-trimethylanilino)-2-(hexanoylamino)-5-oxopentanoyl]amino]-2-methylpropoxy]-2,2-dimethylpropyl]amino]-5-oxo-2-[3,6,9-tris(carboxymethyl)-1,3,6,9-tetrazacycloundec-1-yl]pentanoic acid?

5-[[3-[2-[[5-(3-bromo-2,4,6-trimethylanilino)-2-(hexanoylamino)-5-oxopentanoyl]amino]-2-methylpropoxy]-2,2-dimethylpropyl]amino]-5-oxo-2-[3,6,9-tris(carboxymethyl)-1,3,6,9-tetrazacycloundec-1-yl]pentanoic acid has a molecular weight of 1042.08 g/mol, XLogP of 2.88, 28 rotatable bonds, 8 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[[3-[2-[[5-(3-bromo-2,4,6-trimethylanilino)-2-(hexanoylamino)-5-oxopentanoyl]amino]-2-methylpropoxy]-2,2-dimethylpropyl]amino]-5-oxo-2-[3,6,9-tris(carboxymethyl)-1,3,6,9-tetrazacycloundec-1-yl]pentanoic acid is sourced from PubChem (CID 170966543), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).