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

C58H86N10O12 — CID 123488482

About 2-[[5-(2,6-dimethoxyphenyl)-1-[4-[[methyl-[3-[methyl-[3-[methyl-[2-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetyl]amino]propyl]amino]propyl]amino]methyl]-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-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetyl]amino]propyl]amino]propyl]amino]methyl]-2-propan-2-ylphenyl]pyrazole-3-carbonyl]amino]adamantane-2-carboxylic acid (PubChem CID 123488482) has the molecular formula C58H86N10O12 and a molecular weight of 1115.38 g/mol. Its IUPAC name is 2-[[5-(2,6-dimethoxyphenyl)-1-[4-[[methyl-[3-[methyl-[3-[methyl-[2-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetyl]amino]propyl]amino]propyl]amino]methyl]-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-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetyl]amino]propyl]amino]propyl]amino]methyl]-2-propan-2-ylphenyl]pyrazole-3-carbonyl]amino]adamantane-2-carboxylic acid
• PubChem CID: 123488482
• Molecular Formula: C58H86N10O12
• Molecular Weight: 1115.38 g/mol
• Exact Mass: 1114.64
• IUPAC Name: 2-[[5-(2,6-dimethoxyphenyl)-1-[4-[[methyl-[3-[methyl-[3-[methyl-[2-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetyl]amino]propyl]amino]propyl]amino]methyl]-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(CN(C)CCCN(C)CCCN(C)C(=O)CN2CCN(CC(=O)O)CCN(CC(=O)O)CCN(CC(=O)O)CC2)cc1C(C)C
• InChI: InChI=1S/C58H86N10O12/c1-39(2)45-32-40(13-14-47(45)68-48(55-49(79-6)11-8-12-50(55)80-7)33-46(60-68)56(76)59-58(57(77)78)43-28-41-27-42(30-43)31-44(58)29-41)34-62(4)17-9-15-61(3)16-10-18-63(5)51(69)35-64-19-21-65(36-52(70)71)23-25-67(38-54(74)75)26-24-66(22-20-64)37-53(72)73/h8,11-14,32-33,39,41-44H,9-10,15-31,34-38H2,1-7H3,(H,59,76)(H,70,71)(H,72,73)(H,74,75)(H,77,78)
• InChIKey: ZVSARKWCJLHXFH-UHFFFAOYSA-N
• XLogP: 3.77
• TPSA: 254.33 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 16
• Rotatable Bonds: 26
• Heavy Atoms: 80
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1115.38
LogP ≤ 5	3.77
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	16

Frequently Asked Questions

What is the IUPAC name of 2-[[5-(2,6-dimethoxyphenyl)-1-[4-[[methyl-[3-[methyl-[3-[methyl-[2-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetyl]amino]propyl]amino]propyl]amino]methyl]-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-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetyl]amino]propyl]amino]propyl]amino]methyl]-2-propan-2-ylphenyl]pyrazole-3-carbonyl]amino]adamantane-2-carboxylic acid (CID 123488482) is 2-[[5-(2,6-dimethoxyphenyl)-1-[4-[[methyl-[3-[methyl-[3-[methyl-[2-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetyl]amino]propyl]amino]propyl]amino]methyl]-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-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetyl]amino]propyl]amino]propyl]amino]methyl]-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-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetyl]amino]propyl]amino]propyl]amino]methyl]-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(CN(C)CCCN(C)CCCN(C)C(=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-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetyl]amino]propyl]amino]propyl]amino]methyl]-2-propan-2-ylphenyl]pyrazole-3-carbonyl]amino]adamantane-2-carboxylic acid?

The InChIKey is ZVSARKWCJLHXFH-UHFFFAOYSA-N. The full InChI is InChI=1S/C58H86N10O12/c1-39(2)45-32-40(13-14-47(45)68-48(55-49(79-6)11-8-12-50(55)80-7)33-46(60-68)56(76)59-58(57(77)78)43-28-41-27-42(30-43)31-44(58)29-41)34-62(4)17-9-15-61(3)16-10-18-63(5)51(69)35-64-19-21-65(36-52(70)71)23-25-67(38-54(74)75)26-24-66(22-20-64)37-53(72)73/h8,11-14,32-33,39,41-44H,9-10,15-31,34-38H2,1-7H3,(H,59,76)(H,70,71)(H,72,73)(H,74,75)(H,77,78).

What are the key properties of 2-[[5-(2,6-dimethoxyphenyl)-1-[4-[[methyl-[3-[methyl-[3-[methyl-[2-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetyl]amino]propyl]amino]propyl]amino]methyl]-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-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetyl]amino]propyl]amino]propyl]amino]methyl]-2-propan-2-ylphenyl]pyrazole-3-carbonyl]amino]adamantane-2-carboxylic acid has a molecular weight of 1115.38 g/mol, XLogP of 3.77, 26 rotatable bonds, 5 hydrogen bond donors, and 16 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-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetyl]amino]propyl]amino]propyl]amino]methyl]-2-propan-2-ylphenyl]pyrazole-3-carbonyl]amino]adamantane-2-carboxylic acid is sourced from PubChem (CID 123488482), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).