6-[(6-bromo-3-pyridinyl)methyl-[4-[[5-[[4-carboxy-4-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]butanoyl]amino]pentanoylamino]methyl]benzoyl]amino]-2-(ethylcarbamoylamino)hexanoic acid

C47H69BrN10O14 — CID 166895084

About 6-[(6-bromo-3-pyridinyl)methyl-[4-[[5-[[4-carboxy-4-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]butanoyl]amino]pentanoylamino]methyl]benzoyl]amino]-2-(ethylcarbamoylamino)hexanoic acid

6-[(6-bromo-3-pyridinyl)methyl-[4-[[5-[[4-carboxy-4-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]butanoyl]amino]pentanoylamino]methyl]benzoyl]amino]-2-(ethylcarbamoylamino)hexanoic acid (PubChem CID 166895084) has the molecular formula C47H69BrN10O14 and a molecular weight of 1078.03 g/mol. Its IUPAC name is 6-[(6-bromo-3-pyridinyl)methyl-[4-[[5-[[4-carboxy-4-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]butanoyl]amino]pentanoylamino]methyl]benzoyl]amino]-2-(ethylcarbamoylamino)hexanoic acid.

Molecular Properties

• Compound Name: 6-[(6-bromo-3-pyridinyl)methyl-[4-[[5-[[4-carboxy-4-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]butanoyl]amino]pentanoylamino]methyl]benzoyl]amino]-2-(ethylcarbamoylamino)hexanoic acid
• PubChem CID: 166895084
• Molecular Formula: C47H69BrN10O14
• Molecular Weight: 1078.03 g/mol
• Exact Mass: 1076.42
• IUPAC Name: 6-[(6-bromo-3-pyridinyl)methyl-[4-[[5-[[4-carboxy-4-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]butanoyl]amino]pentanoylamino]methyl]benzoyl]amino]-2-(ethylcarbamoylamino)hexanoic acid
• SMILES: CCNC(=O)NC(CCCCN(Cc1ccc(Br)nc1)C(=O)c1ccc(CNC(=O)CCCCNC(=O)CCC(C(=O)O)N2CCN(CC(=O)O)CCN(CC(=O)O)CCN(CC(=O)O)CC2)cc1)C(=O)O
• InChI: InChI=1S/C47H69BrN10O14/c1-2-49-47(72)53-36(45(68)69)7-4-6-18-58(29-34-11-15-38(48)51-28-34)44(67)35-12-9-33(10-13-35)27-52-39(59)8-3-5-17-50-40(60)16-14-37(46(70)71)57-25-23-55(31-42(63)64)21-19-54(30-41(61)62)20-22-56(24-26-57)32-43(65)66/h9-13,15,28,36-37H,2-8,14,16-27,29-32H2,1H3,(H,50,60)(H,52,59)(H,61,62)(H,63,64)(H,65,66)(H,68,69)(H,70,71)(H2,49,53,72)
• InChIKey: LSCHXTGKDYPTPF-UHFFFAOYSA-N
• XLogP: 1.04
• TPSA: 331.99 Ų
• H-Bond Donors: 9
• H-Bond Acceptors: 14
• Rotatable Bonds: 29
• Heavy Atoms: 72
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1078.03
LogP ≤ 5	1.04
H-Bond Donors ≤ 5	9
H-Bond Acceptors ≤ 10	14

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 6-[(6-bromo-3-pyridinyl)methyl-[4-[[5-[[4-carboxy-4-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]butanoyl]amino]pentanoylamino]methyl]benzoyl]amino]-2-(ethylcarbamoylamino)hexanoic acid?

The IUPAC name of 6-[(6-bromo-3-pyridinyl)methyl-[4-[[5-[[4-carboxy-4-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]butanoyl]amino]pentanoylamino]methyl]benzoyl]amino]-2-(ethylcarbamoylamino)hexanoic acid (CID 166895084) is 6-[(6-bromo-3-pyridinyl)methyl-[4-[[5-[[4-carboxy-4-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]butanoyl]amino]pentanoylamino]methyl]benzoyl]amino]-2-(ethylcarbamoylamino)hexanoic acid.

What is the SMILES notation for 6-[(6-bromo-3-pyridinyl)methyl-[4-[[5-[[4-carboxy-4-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]butanoyl]amino]pentanoylamino]methyl]benzoyl]amino]-2-(ethylcarbamoylamino)hexanoic acid?

The canonical SMILES for 6-[(6-bromo-3-pyridinyl)methyl-[4-[[5-[[4-carboxy-4-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]butanoyl]amino]pentanoylamino]methyl]benzoyl]amino]-2-(ethylcarbamoylamino)hexanoic acid is CCNC(=O)NC(CCCCN(Cc1ccc(Br)nc1)C(=O)c1ccc(CNC(=O)CCCCNC(=O)CCC(C(=O)O)N2CCN(CC(=O)O)CCN(CC(=O)O)CCN(CC(=O)O)CC2)cc1)C(=O)O.

What is the InChIKey of 6-[(6-bromo-3-pyridinyl)methyl-[4-[[5-[[4-carboxy-4-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]butanoyl]amino]pentanoylamino]methyl]benzoyl]amino]-2-(ethylcarbamoylamino)hexanoic acid?

The InChIKey is LSCHXTGKDYPTPF-UHFFFAOYSA-N. The full InChI is InChI=1S/C47H69BrN10O14/c1-2-49-47(72)53-36(45(68)69)7-4-6-18-58(29-34-11-15-38(48)51-28-34)44(67)35-12-9-33(10-13-35)27-52-39(59)8-3-5-17-50-40(60)16-14-37(46(70)71)57-25-23-55(31-42(63)64)21-19-54(30-41(61)62)20-22-56(24-26-57)32-43(65)66/h9-13,15,28,36-37H,2-8,14,16-27,29-32H2,1H3,(H,50,60)(H,52,59)(H,61,62)(H,63,64)(H,65,66)(H,68,69)(H,70,71)(H2,49,53,72).

What are the key properties of 6-[(6-bromo-3-pyridinyl)methyl-[4-[[5-[[4-carboxy-4-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]butanoyl]amino]pentanoylamino]methyl]benzoyl]amino]-2-(ethylcarbamoylamino)hexanoic acid?

6-[(6-bromo-3-pyridinyl)methyl-[4-[[5-[[4-carboxy-4-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]butanoyl]amino]pentanoylamino]methyl]benzoyl]amino]-2-(ethylcarbamoylamino)hexanoic acid has a molecular weight of 1078.03 g/mol, XLogP of 1.04, 29 rotatable bonds, 9 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[(6-bromo-3-pyridinyl)methyl-[4-[[5-[[4-carboxy-4-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]butanoyl]amino]pentanoylamino]methyl]benzoyl]amino]-2-(ethylcarbamoylamino)hexanoic acid is sourced from PubChem (CID 166895084), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).