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

C58H84N10O12 — CID 162097045

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

2-[[1-[4-[3-[[2-[4,7-bis(carboxymethyl)-10-(2-oxopropyl)-1,4,7,10-tetrazacyclododec-1-yl]acetyl]amino]propyl-[3-(dimethylamino)propyl]carbamoyl]-2-propan-2-ylphenyl]-5-(2,6-dimethoxyphenyl)pyrazole-3-carbonyl]amino]adamantane-2-carboxylic acid (PubChem CID 162097045) has the molecular formula C58H84N10O12 and a molecular weight of 1113.37 g/mol. Its IUPAC name is 2-[[1-[4-[3-[[2-[4,7-bis(carboxymethyl)-10-(2-oxopropyl)-1,4,7,10-tetrazacyclododec-1-yl]acetyl]amino]propyl-[3-(dimethylamino)propyl]carbamoyl]-2-propan-2-ylphenyl]-5-(2,6-dimethoxyphenyl)pyrazole-3-carbonyl]amino]adamantane-2-carboxylic acid.

Molecular Properties

• Compound Name: 2-[[1-[4-[3-[[2-[4,7-bis(carboxymethyl)-10-(2-oxopropyl)-1,4,7,10-tetrazacyclododec-1-yl]acetyl]amino]propyl-[3-(dimethylamino)propyl]carbamoyl]-2-propan-2-ylphenyl]-5-(2,6-dimethoxyphenyl)pyrazole-3-carbonyl]amino]adamantane-2-carboxylic acid
• PubChem CID: 162097045
• Molecular Formula: C58H84N10O12
• Molecular Weight: 1113.37 g/mol
• Exact Mass: 1112.63
• IUPAC Name: 2-[[1-[4-[3-[[2-[4,7-bis(carboxymethyl)-10-(2-oxopropyl)-1,4,7,10-tetrazacyclododec-1-yl]acetyl]amino]propyl-[3-(dimethylamino)propyl]carbamoyl]-2-propan-2-ylphenyl]-5-(2,6-dimethoxyphenyl)pyrazole-3-carbonyl]amino]adamantane-2-carboxylic acid
• SMILES: COc1cccc(OC)c1-c1cc(C(=O)NC2(C(=O)O)C3CC4CC(C3)CC2C4)nn1-c1ccc(C(=O)N(CCCNC(=O)CN2CCN(CC(C)=O)CCN(CC(=O)O)CCN(CC(=O)O)CC2)CCCN(C)C)cc1C(C)C
• InChI: InChI=1S/C58H84N10O12/c1-38(2)45-32-42(13-14-47(45)68-48(54-49(79-6)11-8-12-50(54)80-7)33-46(61-68)55(75)60-58(57(77)78)43-28-40-27-41(30-43)31-44(58)29-40)56(76)67(18-10-16-62(4)5)17-9-15-59-51(70)35-64-21-19-63(34-39(3)69)20-23-65(36-52(71)72)25-26-66(24-22-64)37-53(73)74/h8,11-14,32-33,38,40-41,43-44H,9-10,15-31,34-37H2,1-7H3,(H,59,70)(H,60,75)(H,71,72)(H,73,74)(H,77,78)
• InChIKey: ZEJSMHKOWUNUOT-UHFFFAOYSA-N
• XLogP: 3.57
• TPSA: 259.96 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 16
• Rotatable Bonds: 25
• Heavy Atoms: 80
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1113.37
LogP ≤ 5	3.57
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	16

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of 2-[[1-[4-[3-[[2-[4,7-bis(carboxymethyl)-10-(2-oxopropyl)-1,4,7,10-tetrazacyclododec-1-yl]acetyl]amino]propyl-[3-(dimethylamino)propyl]carbamoyl]-2-propan-2-ylphenyl]-5-(2,6-dimethoxyphenyl)pyrazole-3-carbonyl]amino]adamantane-2-carboxylic acid (CID 162097045) is 2-[[1-[4-[3-[[2-[4,7-bis(carboxymethyl)-10-(2-oxopropyl)-1,4,7,10-tetrazacyclododec-1-yl]acetyl]amino]propyl-[3-(dimethylamino)propyl]carbamoyl]-2-propan-2-ylphenyl]-5-(2,6-dimethoxyphenyl)pyrazole-3-carbonyl]amino]adamantane-2-carboxylic acid.

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

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

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

The InChIKey is ZEJSMHKOWUNUOT-UHFFFAOYSA-N. The full InChI is InChI=1S/C58H84N10O12/c1-38(2)45-32-42(13-14-47(45)68-48(54-49(79-6)11-8-12-50(54)80-7)33-46(61-68)55(75)60-58(57(77)78)43-28-40-27-41(30-43)31-44(58)29-40)56(76)67(18-10-16-62(4)5)17-9-15-59-51(70)35-64-21-19-63(34-39(3)69)20-23-65(36-52(71)72)25-26-66(24-22-64)37-53(73)74/h8,11-14,32-33,38,40-41,43-44H,9-10,15-31,34-37H2,1-7H3,(H,59,70)(H,60,75)(H,71,72)(H,73,74)(H,77,78).

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

2-[[1-[4-[3-[[2-[4,7-bis(carboxymethyl)-10-(2-oxopropyl)-1,4,7,10-tetrazacyclododec-1-yl]acetyl]amino]propyl-[3-(dimethylamino)propyl]carbamoyl]-2-propan-2-ylphenyl]-5-(2,6-dimethoxyphenyl)pyrazole-3-carbonyl]amino]adamantane-2-carboxylic acid has a molecular weight of 1113.37 g/mol, XLogP of 3.57, 25 rotatable bonds, 5 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[1-[4-[3-[[2-[4,7-bis(carboxymethyl)-10-(2-oxopropyl)-1,4,7,10-tetrazacyclododec-1-yl]acetyl]amino]propyl-[3-(dimethylamino)propyl]carbamoyl]-2-propan-2-ylphenyl]-5-(2,6-dimethoxyphenyl)pyrazole-3-carbonyl]amino]adamantane-2-carboxylic acid is sourced from PubChem (CID 162097045), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).