2-[2-[4,10-bis[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-7-(2-oxopropyl)-1,4,7,10-tetrazacyclododec-1-yl]ethyl-(2-oxo-2-phenylmethoxyethyl)amino]acetic acid

C36H59N5O9 — CID 59622837

About 2-[2-[4,10-bis[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-7-(2-oxopropyl)-1,4,7,10-tetrazacyclododec-1-yl]ethyl-(2-oxo-2-phenylmethoxyethyl)amino]acetic acid

2-[2-[4,10-bis[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-7-(2-oxopropyl)-1,4,7,10-tetrazacyclododec-1-yl]ethyl-(2-oxo-2-phenylmethoxyethyl)amino]acetic acid (PubChem CID 59622837) has the molecular formula C36H59N5O9 and a molecular weight of 705.89 g/mol. Its IUPAC name is 2-[2-[4,10-bis[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-7-(2-oxopropyl)-1,4,7,10-tetrazacyclododec-1-yl]ethyl-(2-oxo-2-phenylmethoxyethyl)amino]acetic acid.

Molecular Properties

• Compound Name: 2-[2-[4,10-bis[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-7-(2-oxopropyl)-1,4,7,10-tetrazacyclododec-1-yl]ethyl-(2-oxo-2-phenylmethoxyethyl)amino]acetic acid
• PubChem CID: 59622837
• Molecular Formula: C36H59N5O9
• Molecular Weight: 705.89 g/mol
• Exact Mass: 705.43
• IUPAC Name: 2-[2-[4,10-bis[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-7-(2-oxopropyl)-1,4,7,10-tetrazacyclododec-1-yl]ethyl-(2-oxo-2-phenylmethoxyethyl)amino]acetic acid
• SMILES: CC(=O)CN1CCN(CC(=O)OC(C)(C)C)CCN(CCN(CC(=O)O)CC(=O)OCc2ccccc2)CCN(CC(=O)OC(C)(C)C)CC1
• InChI: InChI=1S/C36H59N5O9/c1-29(42)23-38-18-20-39(26-33(46)49-35(2,3)4)16-13-37(14-17-40(21-19-38)27-34(47)50-36(5,6)7)15-22-41(24-31(43)44)25-32(45)48-28-30-11-9-8-10-12-30/h8-12H,13-28H2,1-7H3,(H,43,44)
• InChIKey: KJHPOLYVVPPLCK-UHFFFAOYSA-N
• XLogP: 1.61
• TPSA: 149.47 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 13
• Rotatable Bonds: 15
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	705.89
LogP ≤ 5	1.61
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[2-[4,10-bis[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-7-(2-oxopropyl)-1,4,7,10-tetrazacyclododec-1-yl]ethyl-(2-oxo-2-phenylmethoxyethyl)amino]acetic acid?

The IUPAC name of 2-[2-[4,10-bis[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-7-(2-oxopropyl)-1,4,7,10-tetrazacyclododec-1-yl]ethyl-(2-oxo-2-phenylmethoxyethyl)amino]acetic acid (CID 59622837) is 2-[2-[4,10-bis[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-7-(2-oxopropyl)-1,4,7,10-tetrazacyclododec-1-yl]ethyl-(2-oxo-2-phenylmethoxyethyl)amino]acetic acid.

What is the SMILES notation for 2-[2-[4,10-bis[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-7-(2-oxopropyl)-1,4,7,10-tetrazacyclododec-1-yl]ethyl-(2-oxo-2-phenylmethoxyethyl)amino]acetic acid?

The canonical SMILES for 2-[2-[4,10-bis[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-7-(2-oxopropyl)-1,4,7,10-tetrazacyclododec-1-yl]ethyl-(2-oxo-2-phenylmethoxyethyl)amino]acetic acid is CC(=O)CN1CCN(CC(=O)OC(C)(C)C)CCN(CCN(CC(=O)O)CC(=O)OCc2ccccc2)CCN(CC(=O)OC(C)(C)C)CC1.

What is the InChIKey of 2-[2-[4,10-bis[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-7-(2-oxopropyl)-1,4,7,10-tetrazacyclododec-1-yl]ethyl-(2-oxo-2-phenylmethoxyethyl)amino]acetic acid?

The InChIKey is KJHPOLYVVPPLCK-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H59N5O9/c1-29(42)23-38-18-20-39(26-33(46)49-35(2,3)4)16-13-37(14-17-40(21-19-38)27-34(47)50-36(5,6)7)15-22-41(24-31(43)44)25-32(45)48-28-30-11-9-8-10-12-30/h8-12H,13-28H2,1-7H3,(H,43,44).

What are the key properties of 2-[2-[4,10-bis[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-7-(2-oxopropyl)-1,4,7,10-tetrazacyclododec-1-yl]ethyl-(2-oxo-2-phenylmethoxyethyl)amino]acetic acid?

2-[2-[4,10-bis[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-7-(2-oxopropyl)-1,4,7,10-tetrazacyclododec-1-yl]ethyl-(2-oxo-2-phenylmethoxyethyl)amino]acetic acid has a molecular weight of 705.89 g/mol, XLogP of 1.61, 15 rotatable bonds, 1 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[2-[4,10-bis[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-7-(2-oxopropyl)-1,4,7,10-tetrazacyclododec-1-yl]ethyl-(2-oxo-2-phenylmethoxyethyl)amino]acetic acid is sourced from PubChem (CID 59622837), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).