2-[[5-(2,6-dimethoxyphenyl)-1-[4-[methyl-[3-[methyl-[3-[methyl-[2-[2-[2-[[2-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetyl]amino]ethoxy]ethoxy]acetyl]amino]propyl]amino]propyl]amino]-2-propan-2-ylphenyl]pyrazole-3-carbonyl]amino]adamantane-2-carboxylic acid

C63H95N11O15 — CID 169152489

About 2-[[5-(2,6-dimethoxyphenyl)-1-[4-[methyl-[3-[methyl-[3-[methyl-[2-[2-[2-[[2-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetyl]amino]ethoxy]ethoxy]acetyl]amino]propyl]amino]propyl]amino]-2-propan-2-ylphenyl]pyrazole-3-carbonyl]amino]adamantane-2-carboxylic acid

2-[[5-(2,6-dimethoxyphenyl)-1-[4-[methyl-[3-[methyl-[3-[methyl-[2-[2-[2-[[2-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetyl]amino]ethoxy]ethoxy]acetyl]amino]propyl]amino]propyl]amino]-2-propan-2-ylphenyl]pyrazole-3-carbonyl]amino]adamantane-2-carboxylic acid (PubChem CID 169152489) has the molecular formula C63H95N11O15 and a molecular weight of 1246.51 g/mol. Its IUPAC name is 2-[[5-(2,6-dimethoxyphenyl)-1-[4-[methyl-[3-[methyl-[3-[methyl-[2-[2-[2-[[2-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetyl]amino]ethoxy]ethoxy]acetyl]amino]propyl]amino]propyl]amino]-2-propan-2-ylphenyl]pyrazole-3-carbonyl]amino]adamantane-2-carboxylic acid.

Molecular Properties

• Compound Name: 2-[[5-(2,6-dimethoxyphenyl)-1-[4-[methyl-[3-[methyl-[3-[methyl-[2-[2-[2-[[2-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetyl]amino]ethoxy]ethoxy]acetyl]amino]propyl]amino]propyl]amino]-2-propan-2-ylphenyl]pyrazole-3-carbonyl]amino]adamantane-2-carboxylic acid
• PubChem CID: 169152489
• Molecular Formula: C63H95N11O15
• Molecular Weight: 1246.51 g/mol
• Exact Mass: 1245.70
• IUPAC Name: 2-[[5-(2,6-dimethoxyphenyl)-1-[4-[methyl-[3-[methyl-[3-[methyl-[2-[2-[2-[[2-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetyl]amino]ethoxy]ethoxy]acetyl]amino]propyl]amino]propyl]amino]-2-propan-2-ylphenyl]pyrazole-3-carbonyl]amino]adamantane-2-carboxylic acid
• SMILES: COc1cccc(OC)c1-c1cc(C(=O)NC2(C(=O)O)C3CC4CC(C3)CC2C4)nn1-c1ccc(N(C)CCCN(C)CCCN(C)C(=O)COCCOCCNC(=O)CN2CCN(CC(=O)O)CCN(CC(=O)O)CCN(CC(=O)O)CC2)cc1C(C)C
• InChI: InChI=1S/C63H95N11O15/c1-43(2)49-36-48(13-14-51(49)74-52(60-53(86-6)11-8-12-54(60)87-7)37-50(66-74)61(83)65-63(62(84)85)46-32-44-31-45(34-46)35-47(63)33-44)68(4)18-9-16-67(3)17-10-19-69(5)56(76)42-89-30-29-88-28-15-64-55(75)38-70-20-22-71(39-57(77)78)24-26-73(41-59(81)82)27-25-72(23-21-70)40-58(79)80/h8,11-14,36-37,43-47H,9-10,15-35,38-42H2,1-7H3,(H,64,75)(H,65,83)(H,77,78)(H,79,80)(H,81,82)(H,84,85)
• InChIKey: OJSGDDVZDMKUAC-UHFFFAOYSA-N
• XLogP: 2.92
• TPSA: 301.89 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 19
• Rotatable Bonds: 33
• Heavy Atoms: 89
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1246.51
LogP ≤ 5	2.92
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	19

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[[5-(2,6-dimethoxyphenyl)-1-[4-[methyl-[3-[methyl-[3-[methyl-[2-[2-[2-[[2-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetyl]amino]ethoxy]ethoxy]acetyl]amino]propyl]amino]propyl]amino]-2-propan-2-ylphenyl]pyrazole-3-carbonyl]amino]adamantane-2-carboxylic acid?

The IUPAC name of 2-[[5-(2,6-dimethoxyphenyl)-1-[4-[methyl-[3-[methyl-[3-[methyl-[2-[2-[2-[[2-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetyl]amino]ethoxy]ethoxy]acetyl]amino]propyl]amino]propyl]amino]-2-propan-2-ylphenyl]pyrazole-3-carbonyl]amino]adamantane-2-carboxylic acid (CID 169152489) is 2-[[5-(2,6-dimethoxyphenyl)-1-[4-[methyl-[3-[methyl-[3-[methyl-[2-[2-[2-[[2-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetyl]amino]ethoxy]ethoxy]acetyl]amino]propyl]amino]propyl]amino]-2-propan-2-ylphenyl]pyrazole-3-carbonyl]amino]adamantane-2-carboxylic acid.

What is the SMILES notation for 2-[[5-(2,6-dimethoxyphenyl)-1-[4-[methyl-[3-[methyl-[3-[methyl-[2-[2-[2-[[2-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetyl]amino]ethoxy]ethoxy]acetyl]amino]propyl]amino]propyl]amino]-2-propan-2-ylphenyl]pyrazole-3-carbonyl]amino]adamantane-2-carboxylic acid?

The canonical SMILES for 2-[[5-(2,6-dimethoxyphenyl)-1-[4-[methyl-[3-[methyl-[3-[methyl-[2-[2-[2-[[2-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetyl]amino]ethoxy]ethoxy]acetyl]amino]propyl]amino]propyl]amino]-2-propan-2-ylphenyl]pyrazole-3-carbonyl]amino]adamantane-2-carboxylic acid is COc1cccc(OC)c1-c1cc(C(=O)NC2(C(=O)O)C3CC4CC(C3)CC2C4)nn1-c1ccc(N(C)CCCN(C)CCCN(C)C(=O)COCCOCCNC(=O)CN2CCN(CC(=O)O)CCN(CC(=O)O)CCN(CC(=O)O)CC2)cc1C(C)C.

What is the InChIKey of 2-[[5-(2,6-dimethoxyphenyl)-1-[4-[methyl-[3-[methyl-[3-[methyl-[2-[2-[2-[[2-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetyl]amino]ethoxy]ethoxy]acetyl]amino]propyl]amino]propyl]amino]-2-propan-2-ylphenyl]pyrazole-3-carbonyl]amino]adamantane-2-carboxylic acid?

The InChIKey is OJSGDDVZDMKUAC-UHFFFAOYSA-N. The full InChI is InChI=1S/C63H95N11O15/c1-43(2)49-36-48(13-14-51(49)74-52(60-53(86-6)11-8-12-54(60)87-7)37-50(66-74)61(83)65-63(62(84)85)46-32-44-31-45(34-46)35-47(63)33-44)68(4)18-9-16-67(3)17-10-19-69(5)56(76)42-89-30-29-88-28-15-64-55(75)38-70-20-22-71(39-57(77)78)24-26-73(41-59(81)82)27-25-72(23-21-70)40-58(79)80/h8,11-14,36-37,43-47H,9-10,15-35,38-42H2,1-7H3,(H,64,75)(H,65,83)(H,77,78)(H,79,80)(H,81,82)(H,84,85).

What are the key properties of 2-[[5-(2,6-dimethoxyphenyl)-1-[4-[methyl-[3-[methyl-[3-[methyl-[2-[2-[2-[[2-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetyl]amino]ethoxy]ethoxy]acetyl]amino]propyl]amino]propyl]amino]-2-propan-2-ylphenyl]pyrazole-3-carbonyl]amino]adamantane-2-carboxylic acid?

2-[[5-(2,6-dimethoxyphenyl)-1-[4-[methyl-[3-[methyl-[3-[methyl-[2-[2-[2-[[2-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetyl]amino]ethoxy]ethoxy]acetyl]amino]propyl]amino]propyl]amino]-2-propan-2-ylphenyl]pyrazole-3-carbonyl]amino]adamantane-2-carboxylic acid has a molecular weight of 1246.51 g/mol, XLogP of 2.92, 33 rotatable bonds, 6 hydrogen bond donors, and 19 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[5-(2,6-dimethoxyphenyl)-1-[4-[methyl-[3-[methyl-[3-[methyl-[2-[2-[2-[[2-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetyl]amino]ethoxy]ethoxy]acetyl]amino]propyl]amino]propyl]amino]-2-propan-2-ylphenyl]pyrazole-3-carbonyl]amino]adamantane-2-carboxylic acid is sourced from PubChem (CID 169152489), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).