2-[[5-[(4-bromophenyl)methyl-[5-[[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododecene-2-carbonyl]amino]pentanoyl]amino]-1-carboxypentyl]carbamoylamino]pentanedioic acid

C39H57BrN8O15 — CID 170288335

About 2-[[5-[(4-bromophenyl)methyl-[5-[[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododecene-2-carbonyl]amino]pentanoyl]amino]-1-carboxypentyl]carbamoylamino]pentanedioic acid

2-[[5-[(4-bromophenyl)methyl-[5-[[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododecene-2-carbonyl]amino]pentanoyl]amino]-1-carboxypentyl]carbamoylamino]pentanedioic acid (PubChem CID 170288335) has the molecular formula C39H57BrN8O15 and a molecular weight of 957.83 g/mol. Its IUPAC name is 2-[[5-[(4-bromophenyl)methyl-[5-[[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododecene-2-carbonyl]amino]pentanoyl]amino]-1-carboxypentyl]carbamoylamino]pentanedioic acid.

Molecular Properties

• Compound Name: 2-[[5-[(4-bromophenyl)methyl-[5-[[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododecene-2-carbonyl]amino]pentanoyl]amino]-1-carboxypentyl]carbamoylamino]pentanedioic acid
• PubChem CID: 170288335
• Molecular Formula: C39H57BrN8O15
• Molecular Weight: 957.83 g/mol
• Exact Mass: 956.31
• IUPAC Name: 2-[[5-[(4-bromophenyl)methyl-[5-[[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododecene-2-carbonyl]amino]pentanoyl]amino]-1-carboxypentyl]carbamoylamino]pentanedioic acid
• SMILES: O=C(O)CCC(NC(=O)NC(CCCCN(Cc1ccc(Br)cc1)C(=O)CCCCNC(=O)/C1=N\CCN(CC(=O)O)CCN(CC(=O)O)CCN(CC(=O)O)C1)C(=O)O)C(=O)O
• InChI: InChI=1S/C39H57BrN8O15/c40-27-9-7-26(8-10-27)21-48(15-4-2-5-28(37(59)60)43-39(63)44-29(38(61)62)11-12-32(50)51)31(49)6-1-3-13-42-36(58)30-22-47(25-35(56)57)20-19-46(24-34(54)55)18-17-45(16-14-41-30)23-33(52)53/h7-10,28-29H,1-6,11-25H2,(H,42,58)(H,50,51)(H,52,53)(H,54,55)(H,56,57)(H,59,60)(H,61,62)(H2,43,44,63)/b41-30-
• InChIKey: LGCWXIDRHHCWRK-CTYAKMLPSA-N
• XLogP: -0.08
• TPSA: 336.42 Ų
• H-Bond Donors: 9
• H-Bond Acceptors: 13
• Rotatable Bonds: 26
• Heavy Atoms: 63
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	957.83
LogP ≤ 5	-0.08
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-[[5-[(4-bromophenyl)methyl-[5-[[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododecene-2-carbonyl]amino]pentanoyl]amino]-1-carboxypentyl]carbamoylamino]pentanedioic acid?

The IUPAC name of 2-[[5-[(4-bromophenyl)methyl-[5-[[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododecene-2-carbonyl]amino]pentanoyl]amino]-1-carboxypentyl]carbamoylamino]pentanedioic acid (CID 170288335) is 2-[[5-[(4-bromophenyl)methyl-[5-[[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododecene-2-carbonyl]amino]pentanoyl]amino]-1-carboxypentyl]carbamoylamino]pentanedioic acid.

What is the SMILES notation for 2-[[5-[(4-bromophenyl)methyl-[5-[[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododecene-2-carbonyl]amino]pentanoyl]amino]-1-carboxypentyl]carbamoylamino]pentanedioic acid?

The canonical SMILES for 2-[[5-[(4-bromophenyl)methyl-[5-[[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododecene-2-carbonyl]amino]pentanoyl]amino]-1-carboxypentyl]carbamoylamino]pentanedioic acid is O=C(O)CCC(NC(=O)NC(CCCCN(Cc1ccc(Br)cc1)C(=O)CCCCNC(=O)/C1=N\CCN(CC(=O)O)CCN(CC(=O)O)CCN(CC(=O)O)C1)C(=O)O)C(=O)O.

What is the InChIKey of 2-[[5-[(4-bromophenyl)methyl-[5-[[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododecene-2-carbonyl]amino]pentanoyl]amino]-1-carboxypentyl]carbamoylamino]pentanedioic acid?

The InChIKey is LGCWXIDRHHCWRK-CTYAKMLPSA-N. The full InChI is InChI=1S/C39H57BrN8O15/c40-27-9-7-26(8-10-27)21-48(15-4-2-5-28(37(59)60)43-39(63)44-29(38(61)62)11-12-32(50)51)31(49)6-1-3-13-42-36(58)30-22-47(25-35(56)57)20-19-46(24-34(54)55)18-17-45(16-14-41-30)23-33(52)53/h7-10,28-29H,1-6,11-25H2,(H,42,58)(H,50,51)(H,52,53)(H,54,55)(H,56,57)(H,59,60)(H,61,62)(H2,43,44,63)/b41-30-.

What are the key properties of 2-[[5-[(4-bromophenyl)methyl-[5-[[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododecene-2-carbonyl]amino]pentanoyl]amino]-1-carboxypentyl]carbamoylamino]pentanedioic acid?

2-[[5-[(4-bromophenyl)methyl-[5-[[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododecene-2-carbonyl]amino]pentanoyl]amino]-1-carboxypentyl]carbamoylamino]pentanedioic acid has a molecular weight of 957.83 g/mol, XLogP of -0.08, 26 rotatable bonds, 9 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[5-[(4-bromophenyl)methyl-[5-[[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododecene-2-carbonyl]amino]pentanoyl]amino]-1-carboxypentyl]carbamoylamino]pentanedioic acid is sourced from PubChem (CID 170288335), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).