6-[6-[[2-[[2-amino-6-[[2-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetyl]amino]hexanoyl]amino]-6-[bis[[1-(carboxymethyl)imidazol-2-yl]methyl]amino]hexanoyl]amino]hexanoylamino]-2-(carboxymethylcarbamoylamino)hexanoic acid

C55H90N16O19 — CID 138740124

About 6-[6-[[2-[[2-amino-6-[[2-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetyl]amino]hexanoyl]amino]-6-[bis[[1-(carboxymethyl)imidazol-2-yl]methyl]amino]hexanoyl]amino]hexanoylamino]-2-(carboxymethylcarbamoylamino)hexanoic acid

6-[6-[[2-[[2-amino-6-[[2-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetyl]amino]hexanoyl]amino]-6-[bis[[1-(carboxymethyl)imidazol-2-yl]methyl]amino]hexanoyl]amino]hexanoylamino]-2-(carboxymethylcarbamoylamino)hexanoic acid (PubChem CID 138740124) has the molecular formula C55H90N16O19 and a molecular weight of 1279.42 g/mol. Its IUPAC name is 6-[6-[[2-[[2-amino-6-[[2-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetyl]amino]hexanoyl]amino]-6-[bis[[1-(carboxymethyl)imidazol-2-yl]methyl]amino]hexanoyl]amino]hexanoylamino]-2-(carboxymethylcarbamoylamino)hexanoic acid.

Molecular Properties

• Compound Name: 6-[6-[[2-[[2-amino-6-[[2-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetyl]amino]hexanoyl]amino]-6-[bis[[1-(carboxymethyl)imidazol-2-yl]methyl]amino]hexanoyl]amino]hexanoylamino]-2-(carboxymethylcarbamoylamino)hexanoic acid
• PubChem CID: 138740124
• Molecular Formula: C55H90N16O19
• Molecular Weight: 1279.42 g/mol
• Exact Mass: 1278.66
• IUPAC Name: 6-[6-[[2-[[2-amino-6-[[2-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetyl]amino]hexanoyl]amino]-6-[bis[[1-(carboxymethyl)imidazol-2-yl]methyl]amino]hexanoyl]amino]hexanoylamino]-2-(carboxymethylcarbamoylamino)hexanoic acid
• SMILES: NC(CCCCNC(=O)CN1CCN(CC(=O)O)CCN(CC(=O)O)CCN(CC(=O)O)CC1)C(=O)NC(CCCCN(Cc1nccn1CC(=O)O)Cc1nccn1CC(=O)O)C(=O)NCCCCCC(=O)NCCCCC(NC(=O)NCC(=O)O)C(=O)O
• InChI: InChI=1S/C55H90N16O19/c56-39(10-3-7-15-60-45(73)33-65-22-24-66(34-47(76)77)26-28-68(36-49(80)81)29-27-67(25-23-65)35-48(78)79)52(86)63-40(11-5-9-19-69(31-42-57-17-20-70(42)37-50(82)83)32-43-58-18-21-71(43)38-51(84)85)53(87)61-16-6-1-2-13-44(72)59-14-8-4-12-41(54(88)89)64-55(90)62-30-46(74)75/h17-18,20-21,39-41H,1-16,19,22-38,56H2,(H,59,72)(H,60,73)(H,61,87)(H,63,86)(H,74,75)(H,76,77)(H,78,79)(H,80,81)(H,82,83)(H,84,85)(H,88,89)(H2,62,64,90)
• InChIKey: RZUURVWFFIJMKU-UHFFFAOYSA-N
• XLogP: -3.20
• TPSA: 496.49 Ų
• H-Bond Donors: 14
• H-Bond Acceptors: 22
• Rotatable Bonds: 44
• Heavy Atoms: 90
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1279.42
LogP ≤ 5	-3.20
H-Bond Donors ≤ 5	14
H-Bond Acceptors ≤ 10	22

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 6-[6-[[2-[[2-amino-6-[[2-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetyl]amino]hexanoyl]amino]-6-[bis[[1-(carboxymethyl)imidazol-2-yl]methyl]amino]hexanoyl]amino]hexanoylamino]-2-(carboxymethylcarbamoylamino)hexanoic acid?

The IUPAC name of 6-[6-[[2-[[2-amino-6-[[2-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetyl]amino]hexanoyl]amino]-6-[bis[[1-(carboxymethyl)imidazol-2-yl]methyl]amino]hexanoyl]amino]hexanoylamino]-2-(carboxymethylcarbamoylamino)hexanoic acid (CID 138740124) is 6-[6-[[2-[[2-amino-6-[[2-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetyl]amino]hexanoyl]amino]-6-[bis[[1-(carboxymethyl)imidazol-2-yl]methyl]amino]hexanoyl]amino]hexanoylamino]-2-(carboxymethylcarbamoylamino)hexanoic acid.

What is the SMILES notation for 6-[6-[[2-[[2-amino-6-[[2-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetyl]amino]hexanoyl]amino]-6-[bis[[1-(carboxymethyl)imidazol-2-yl]methyl]amino]hexanoyl]amino]hexanoylamino]-2-(carboxymethylcarbamoylamino)hexanoic acid?

The canonical SMILES for 6-[6-[[2-[[2-amino-6-[[2-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetyl]amino]hexanoyl]amino]-6-[bis[[1-(carboxymethyl)imidazol-2-yl]methyl]amino]hexanoyl]amino]hexanoylamino]-2-(carboxymethylcarbamoylamino)hexanoic acid is NC(CCCCNC(=O)CN1CCN(CC(=O)O)CCN(CC(=O)O)CCN(CC(=O)O)CC1)C(=O)NC(CCCCN(Cc1nccn1CC(=O)O)Cc1nccn1CC(=O)O)C(=O)NCCCCCC(=O)NCCCCC(NC(=O)NCC(=O)O)C(=O)O.

What is the InChIKey of 6-[6-[[2-[[2-amino-6-[[2-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetyl]amino]hexanoyl]amino]-6-[bis[[1-(carboxymethyl)imidazol-2-yl]methyl]amino]hexanoyl]amino]hexanoylamino]-2-(carboxymethylcarbamoylamino)hexanoic acid?

The InChIKey is RZUURVWFFIJMKU-UHFFFAOYSA-N. The full InChI is InChI=1S/C55H90N16O19/c56-39(10-3-7-15-60-45(73)33-65-22-24-66(34-47(76)77)26-28-68(36-49(80)81)29-27-67(25-23-65)35-48(78)79)52(86)63-40(11-5-9-19-69(31-42-57-17-20-70(42)37-50(82)83)32-43-58-18-21-71(43)38-51(84)85)53(87)61-16-6-1-2-13-44(72)59-14-8-4-12-41(54(88)89)64-55(90)62-30-46(74)75/h17-18,20-21,39-41H,1-16,19,22-38,56H2,(H,59,72)(H,60,73)(H,61,87)(H,63,86)(H,74,75)(H,76,77)(H,78,79)(H,80,81)(H,82,83)(H,84,85)(H,88,89)(H2,62,64,90).

What are the key properties of 6-[6-[[2-[[2-amino-6-[[2-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetyl]amino]hexanoyl]amino]-6-[bis[[1-(carboxymethyl)imidazol-2-yl]methyl]amino]hexanoyl]amino]hexanoylamino]-2-(carboxymethylcarbamoylamino)hexanoic acid?

6-[6-[[2-[[2-amino-6-[[2-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetyl]amino]hexanoyl]amino]-6-[bis[[1-(carboxymethyl)imidazol-2-yl]methyl]amino]hexanoyl]amino]hexanoylamino]-2-(carboxymethylcarbamoylamino)hexanoic acid has a molecular weight of 1279.42 g/mol, XLogP of -3.20, 44 rotatable bonds, 14 hydrogen bond donors, and 22 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[6-[[2-[[2-amino-6-[[2-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetyl]amino]hexanoyl]amino]-6-[bis[[1-(carboxymethyl)imidazol-2-yl]methyl]amino]hexanoyl]amino]hexanoylamino]-2-(carboxymethylcarbamoylamino)hexanoic acid is sourced from PubChem (CID 138740124), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).