2-[[1-[4-[3-[3-[[4-[3-[2-[2-[3-[[4-[4,7-bis(carboxymethyl)-1,4,7-triazonan-1-yl]-4-carboxybutanoyl]amino]propoxy]ethoxy]ethoxy]propylamino]-4-oxobutanoyl]-methylamino]propyl-methylamino]propyl-methylcarbamoyl]-2-propan-2-ylphenyl]-5-(2,6-dimethoxyphenyl)pyrazole-3-carbonyl]amino]-7-ethyl-3-methylbicyclo[3.3.1]nonane-2-carboxylic acid

C73H113N11O18 — CID 155196273

About 2-[[1-[4-[3-[3-[[4-[3-[2-[2-[3-[[4-[4,7-bis(carboxymethyl)-1,4,7-triazonan-1-yl]-4-carboxybutanoyl]amino]propoxy]ethoxy]ethoxy]propylamino]-4-oxobutanoyl]-methylamino]propyl-methylamino]propyl-methylcarbamoyl]-2-propan-2-ylphenyl]-5-(2,6-dimethoxyphenyl)pyrazole-3-carbonyl]amino]-7-ethyl-3-methylbicyclo[3.3.1]nonane-2-carboxylic acid

2-[[1-[4-[3-[3-[[4-[3-[2-[2-[3-[[4-[4,7-bis(carboxymethyl)-1,4,7-triazonan-1-yl]-4-carboxybutanoyl]amino]propoxy]ethoxy]ethoxy]propylamino]-4-oxobutanoyl]-methylamino]propyl-methylamino]propyl-methylcarbamoyl]-2-propan-2-ylphenyl]-5-(2,6-dimethoxyphenyl)pyrazole-3-carbonyl]amino]-7-ethyl-3-methylbicyclo[3.3.1]nonane-2-carboxylic acid (PubChem CID 155196273) has the molecular formula C73H113N11O18 and a molecular weight of 1432.77 g/mol. Its IUPAC name is 2-[[1-[4-[3-[3-[[4-[3-[2-[2-[3-[[4-[4,7-bis(carboxymethyl)-1,4,7-triazonan-1-yl]-4-carboxybutanoyl]amino]propoxy]ethoxy]ethoxy]propylamino]-4-oxobutanoyl]-methylamino]propyl-methylamino]propyl-methylcarbamoyl]-2-propan-2-ylphenyl]-5-(2,6-dimethoxyphenyl)pyrazole-3-carbonyl]amino]-7-ethyl-3-methylbicyclo[3.3.1]nonane-2-carboxylic acid.

Molecular Properties

• Compound Name: 2-[[1-[4-[3-[3-[[4-[3-[2-[2-[3-[[4-[4,7-bis(carboxymethyl)-1,4,7-triazonan-1-yl]-4-carboxybutanoyl]amino]propoxy]ethoxy]ethoxy]propylamino]-4-oxobutanoyl]-methylamino]propyl-methylamino]propyl-methylcarbamoyl]-2-propan-2-ylphenyl]-5-(2,6-dimethoxyphenyl)pyrazole-3-carbonyl]amino]-7-ethyl-3-methylbicyclo[3.3.1]nonane-2-carboxylic acid
• PubChem CID: 155196273
• Molecular Formula: C73H113N11O18
• Molecular Weight: 1432.77 g/mol
• Exact Mass: 1431.83
• IUPAC Name: 2-[[1-[4-[3-[3-[[4-[3-[2-[2-[3-[[4-[4,7-bis(carboxymethyl)-1,4,7-triazonan-1-yl]-4-carboxybutanoyl]amino]propoxy]ethoxy]ethoxy]propylamino]-4-oxobutanoyl]-methylamino]propyl-methylamino]propyl-methylcarbamoyl]-2-propan-2-ylphenyl]-5-(2,6-dimethoxyphenyl)pyrazole-3-carbonyl]amino]-7-ethyl-3-methylbicyclo[3.3.1]nonane-2-carboxylic acid
• SMILES: CCC1CC2CC(C)C(NC(=O)c3cc(-c4c(OC)cccc4OC)n(-c4ccc(C(=O)N(C)CCCN(C)CCCN(C)C(=O)CCC(=O)NCCCOCCOCCOCCCNC(=O)CCC(C(=O)O)N5CCN(CC(=O)O)CCN(CC(=O)O)CC5)cc4C(C)C)n3)(C(=O)O)C(C1)C2
• InChI: InChI=1S/C73H113N11O18/c1-10-52-43-53-42-51(4)73(72(96)97,55(44-52)45-53)76-69(92)57-47-60(68-61(98-8)16-11-17-62(68)99-9)84(77-57)58-19-18-54(46-56(58)50(2)3)70(93)80(7)29-15-27-78(5)26-14-28-79(6)65(87)23-22-64(86)75-25-13-37-101-39-41-102-40-38-100-36-12-24-74-63(85)21-20-59(71(94)95)83-34-32-81(48-66(88)89)30-31-82(33-35-83)49-67(90)91/h11,16-19,46-47,50-53,55,59H,10,12-15,20-45,48-49H2,1-9H3,(H,74,85)(H,75,86)(H,76,92)(H,88,89)(H,90,91)(H,94,95)(H,96,97)
• InChIKey: WKGFSELYBRDJJB-UHFFFAOYSA-N
• XLogP: 5.12
• TPSA: 354.05 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 20
• Rotatable Bonds: 44
• Heavy Atoms: 102
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1432.77
LogP ≤ 5	5.12
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	20

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-[3-[[4-[3-[2-[2-[3-[[4-[4,7-bis(carboxymethyl)-1,4,7-triazonan-1-yl]-4-carboxybutanoyl]amino]propoxy]ethoxy]ethoxy]propylamino]-4-oxobutanoyl]-methylamino]propyl-methylamino]propyl-methylcarbamoyl]-2-propan-2-ylphenyl]-5-(2,6-dimethoxyphenyl)pyrazole-3-carbonyl]amino]-7-ethyl-3-methylbicyclo[3.3.1]nonane-2-carboxylic acid?

The IUPAC name of 2-[[1-[4-[3-[3-[[4-[3-[2-[2-[3-[[4-[4,7-bis(carboxymethyl)-1,4,7-triazonan-1-yl]-4-carboxybutanoyl]amino]propoxy]ethoxy]ethoxy]propylamino]-4-oxobutanoyl]-methylamino]propyl-methylamino]propyl-methylcarbamoyl]-2-propan-2-ylphenyl]-5-(2,6-dimethoxyphenyl)pyrazole-3-carbonyl]amino]-7-ethyl-3-methylbicyclo[3.3.1]nonane-2-carboxylic acid (CID 155196273) is 2-[[1-[4-[3-[3-[[4-[3-[2-[2-[3-[[4-[4,7-bis(carboxymethyl)-1,4,7-triazonan-1-yl]-4-carboxybutanoyl]amino]propoxy]ethoxy]ethoxy]propylamino]-4-oxobutanoyl]-methylamino]propyl-methylamino]propyl-methylcarbamoyl]-2-propan-2-ylphenyl]-5-(2,6-dimethoxyphenyl)pyrazole-3-carbonyl]amino]-7-ethyl-3-methylbicyclo[3.3.1]nonane-2-carboxylic acid.

What is the SMILES notation for 2-[[1-[4-[3-[3-[[4-[3-[2-[2-[3-[[4-[4,7-bis(carboxymethyl)-1,4,7-triazonan-1-yl]-4-carboxybutanoyl]amino]propoxy]ethoxy]ethoxy]propylamino]-4-oxobutanoyl]-methylamino]propyl-methylamino]propyl-methylcarbamoyl]-2-propan-2-ylphenyl]-5-(2,6-dimethoxyphenyl)pyrazole-3-carbonyl]amino]-7-ethyl-3-methylbicyclo[3.3.1]nonane-2-carboxylic acid?

The canonical SMILES for 2-[[1-[4-[3-[3-[[4-[3-[2-[2-[3-[[4-[4,7-bis(carboxymethyl)-1,4,7-triazonan-1-yl]-4-carboxybutanoyl]amino]propoxy]ethoxy]ethoxy]propylamino]-4-oxobutanoyl]-methylamino]propyl-methylamino]propyl-methylcarbamoyl]-2-propan-2-ylphenyl]-5-(2,6-dimethoxyphenyl)pyrazole-3-carbonyl]amino]-7-ethyl-3-methylbicyclo[3.3.1]nonane-2-carboxylic acid is CCC1CC2CC(C)C(NC(=O)c3cc(-c4c(OC)cccc4OC)n(-c4ccc(C(=O)N(C)CCCN(C)CCCN(C)C(=O)CCC(=O)NCCCOCCOCCOCCCNC(=O)CCC(C(=O)O)N5CCN(CC(=O)O)CCN(CC(=O)O)CC5)cc4C(C)C)n3)(C(=O)O)C(C1)C2.

What is the InChIKey of 2-[[1-[4-[3-[3-[[4-[3-[2-[2-[3-[[4-[4,7-bis(carboxymethyl)-1,4,7-triazonan-1-yl]-4-carboxybutanoyl]amino]propoxy]ethoxy]ethoxy]propylamino]-4-oxobutanoyl]-methylamino]propyl-methylamino]propyl-methylcarbamoyl]-2-propan-2-ylphenyl]-5-(2,6-dimethoxyphenyl)pyrazole-3-carbonyl]amino]-7-ethyl-3-methylbicyclo[3.3.1]nonane-2-carboxylic acid?

The InChIKey is WKGFSELYBRDJJB-UHFFFAOYSA-N. The full InChI is InChI=1S/C73H113N11O18/c1-10-52-43-53-42-51(4)73(72(96)97,55(44-52)45-53)76-69(92)57-47-60(68-61(98-8)16-11-17-62(68)99-9)84(77-57)58-19-18-54(46-56(58)50(2)3)70(93)80(7)29-15-27-78(5)26-14-28-79(6)65(87)23-22-64(86)75-25-13-37-101-39-41-102-40-38-100-36-12-24-74-63(85)21-20-59(71(94)95)83-34-32-81(48-66(88)89)30-31-82(33-35-83)49-67(90)91/h11,16-19,46-47,50-53,55,59H,10,12-15,20-45,48-49H2,1-9H3,(H,74,85)(H,75,86)(H,76,92)(H,88,89)(H,90,91)(H,94,95)(H,96,97).

What are the key properties of 2-[[1-[4-[3-[3-[[4-[3-[2-[2-[3-[[4-[4,7-bis(carboxymethyl)-1,4,7-triazonan-1-yl]-4-carboxybutanoyl]amino]propoxy]ethoxy]ethoxy]propylamino]-4-oxobutanoyl]-methylamino]propyl-methylamino]propyl-methylcarbamoyl]-2-propan-2-ylphenyl]-5-(2,6-dimethoxyphenyl)pyrazole-3-carbonyl]amino]-7-ethyl-3-methylbicyclo[3.3.1]nonane-2-carboxylic acid?

2-[[1-[4-[3-[3-[[4-[3-[2-[2-[3-[[4-[4,7-bis(carboxymethyl)-1,4,7-triazonan-1-yl]-4-carboxybutanoyl]amino]propoxy]ethoxy]ethoxy]propylamino]-4-oxobutanoyl]-methylamino]propyl-methylamino]propyl-methylcarbamoyl]-2-propan-2-ylphenyl]-5-(2,6-dimethoxyphenyl)pyrazole-3-carbonyl]amino]-7-ethyl-3-methylbicyclo[3.3.1]nonane-2-carboxylic acid has a molecular weight of 1432.77 g/mol, XLogP of 5.12, 44 rotatable bonds, 7 hydrogen bond donors, and 20 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[1-[4-[3-[3-[[4-[3-[2-[2-[3-[[4-[4,7-bis(carboxymethyl)-1,4,7-triazonan-1-yl]-4-carboxybutanoyl]amino]propoxy]ethoxy]ethoxy]propylamino]-4-oxobutanoyl]-methylamino]propyl-methylamino]propyl-methylcarbamoyl]-2-propan-2-ylphenyl]-5-(2,6-dimethoxyphenyl)pyrazole-3-carbonyl]amino]-7-ethyl-3-methylbicyclo[3.3.1]nonane-2-carboxylic acid is sourced from PubChem (CID 155196273), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).