4-[(2S)-5-[4-[2-(2-ethoxyethoxy)ethoxy]phenyl]-1-methoxy-1-oxopentan-2-yl]-10-[(2R)-1-methoxy-3-[(2-methylpropan-2-yl)oxy]-1-oxopropan-2-yl]-7-phenylmethoxycarbonyl-1,4,7,10-tetrazacyclododecane-1-carboxylic acid

C43H66N4O12 — CID 175481578

About 4-[(2S)-5-[4-[2-(2-ethoxyethoxy)ethoxy]phenyl]-1-methoxy-1-oxopentan-2-yl]-10-[(2R)-1-methoxy-3-[(2-methylpropan-2-yl)oxy]-1-oxopropan-2-yl]-7-phenylmethoxycarbonyl-1,4,7,10-tetrazacyclododecane-1-carboxylic acid

4-[(2S)-5-[4-[2-(2-ethoxyethoxy)ethoxy]phenyl]-1-methoxy-1-oxopentan-2-yl]-10-[(2R)-1-methoxy-3-[(2-methylpropan-2-yl)oxy]-1-oxopropan-2-yl]-7-phenylmethoxycarbonyl-1,4,7,10-tetrazacyclododecane-1-carboxylic acid (PubChem CID 175481578) has the molecular formula C43H66N4O12 and a molecular weight of 831.02 g/mol. Its IUPAC name is 4-[(2S)-5-[4-[2-(2-ethoxyethoxy)ethoxy]phenyl]-1-methoxy-1-oxopentan-2-yl]-10-[(2R)-1-methoxy-3-[(2-methylpropan-2-yl)oxy]-1-oxopropan-2-yl]-7-phenylmethoxycarbonyl-1,4,7,10-tetrazacyclododecane-1-carboxylic acid.

Molecular Properties

• Compound Name: 4-[(2S)-5-[4-[2-(2-ethoxyethoxy)ethoxy]phenyl]-1-methoxy-1-oxopentan-2-yl]-10-[(2R)-1-methoxy-3-[(2-methylpropan-2-yl)oxy]-1-oxopropan-2-yl]-7-phenylmethoxycarbonyl-1,4,7,10-tetrazacyclododecane-1-carboxylic acid
• PubChem CID: 175481578
• Molecular Formula: C43H66N4O12
• Molecular Weight: 831.02 g/mol
• Exact Mass: 830.47
• IUPAC Name: 4-[(2S)-5-[4-[2-(2-ethoxyethoxy)ethoxy]phenyl]-1-methoxy-1-oxopentan-2-yl]-10-[(2R)-1-methoxy-3-[(2-methylpropan-2-yl)oxy]-1-oxopropan-2-yl]-7-phenylmethoxycarbonyl-1,4,7,10-tetrazacyclododecane-1-carboxylic acid
• SMILES: CCOCCOCCOc1ccc(CCC[C@@H](C(=O)OC)N2CCN(C(=O)O)CCN([C@H](COC(C)(C)C)C(=O)OC)CCN(C(=O)OCc3ccccc3)CC2)cc1
• InChI: InChI=1S/C43H66N4O12/c1-7-55-28-29-56-30-31-57-36-18-16-34(17-19-36)14-11-15-37(39(48)53-5)44-20-24-46(41(50)51)25-21-45(38(40(49)54-6)33-59-43(2,3)4)23-27-47(26-22-44)42(52)58-32-35-12-9-8-10-13-35/h8-10,12-13,16-19,37-38H,7,11,14-15,20-33H2,1-6H3,(H,50,51)/t37-,38+/m0/s1
• InChIKey: HKIZJFPSAUMWGY-QPPIDDCLSA-N
• XLogP: 4.58
• TPSA: 166.08 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 13
• Rotatable Bonds: 20
• Heavy Atoms: 59
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	831.02
LogP ≤ 5	4.58
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-[(2S)-5-[4-[2-(2-ethoxyethoxy)ethoxy]phenyl]-1-methoxy-1-oxopentan-2-yl]-10-[(2R)-1-methoxy-3-[(2-methylpropan-2-yl)oxy]-1-oxopropan-2-yl]-7-phenylmethoxycarbonyl-1,4,7,10-tetrazacyclododecane-1-carboxylic acid?

The IUPAC name of 4-[(2S)-5-[4-[2-(2-ethoxyethoxy)ethoxy]phenyl]-1-methoxy-1-oxopentan-2-yl]-10-[(2R)-1-methoxy-3-[(2-methylpropan-2-yl)oxy]-1-oxopropan-2-yl]-7-phenylmethoxycarbonyl-1,4,7,10-tetrazacyclododecane-1-carboxylic acid (CID 175481578) is 4-[(2S)-5-[4-[2-(2-ethoxyethoxy)ethoxy]phenyl]-1-methoxy-1-oxopentan-2-yl]-10-[(2R)-1-methoxy-3-[(2-methylpropan-2-yl)oxy]-1-oxopropan-2-yl]-7-phenylmethoxycarbonyl-1,4,7,10-tetrazacyclododecane-1-carboxylic acid.

What is the SMILES notation for 4-[(2S)-5-[4-[2-(2-ethoxyethoxy)ethoxy]phenyl]-1-methoxy-1-oxopentan-2-yl]-10-[(2R)-1-methoxy-3-[(2-methylpropan-2-yl)oxy]-1-oxopropan-2-yl]-7-phenylmethoxycarbonyl-1,4,7,10-tetrazacyclododecane-1-carboxylic acid?

The canonical SMILES for 4-[(2S)-5-[4-[2-(2-ethoxyethoxy)ethoxy]phenyl]-1-methoxy-1-oxopentan-2-yl]-10-[(2R)-1-methoxy-3-[(2-methylpropan-2-yl)oxy]-1-oxopropan-2-yl]-7-phenylmethoxycarbonyl-1,4,7,10-tetrazacyclododecane-1-carboxylic acid is CCOCCOCCOc1ccc(CCC[C@@H](C(=O)OC)N2CCN(C(=O)O)CCN([C@H](COC(C)(C)C)C(=O)OC)CCN(C(=O)OCc3ccccc3)CC2)cc1.

What is the InChIKey of 4-[(2S)-5-[4-[2-(2-ethoxyethoxy)ethoxy]phenyl]-1-methoxy-1-oxopentan-2-yl]-10-[(2R)-1-methoxy-3-[(2-methylpropan-2-yl)oxy]-1-oxopropan-2-yl]-7-phenylmethoxycarbonyl-1,4,7,10-tetrazacyclododecane-1-carboxylic acid?

The InChIKey is HKIZJFPSAUMWGY-QPPIDDCLSA-N. The full InChI is InChI=1S/C43H66N4O12/c1-7-55-28-29-56-30-31-57-36-18-16-34(17-19-36)14-11-15-37(39(48)53-5)44-20-24-46(41(50)51)25-21-45(38(40(49)54-6)33-59-43(2,3)4)23-27-47(26-22-44)42(52)58-32-35-12-9-8-10-13-35/h8-10,12-13,16-19,37-38H,7,11,14-15,20-33H2,1-6H3,(H,50,51)/t37-,38+/m0/s1.

What are the key properties of 4-[(2S)-5-[4-[2-(2-ethoxyethoxy)ethoxy]phenyl]-1-methoxy-1-oxopentan-2-yl]-10-[(2R)-1-methoxy-3-[(2-methylpropan-2-yl)oxy]-1-oxopropan-2-yl]-7-phenylmethoxycarbonyl-1,4,7,10-tetrazacyclododecane-1-carboxylic acid?

4-[(2S)-5-[4-[2-(2-ethoxyethoxy)ethoxy]phenyl]-1-methoxy-1-oxopentan-2-yl]-10-[(2R)-1-methoxy-3-[(2-methylpropan-2-yl)oxy]-1-oxopropan-2-yl]-7-phenylmethoxycarbonyl-1,4,7,10-tetrazacyclododecane-1-carboxylic acid has a molecular weight of 831.02 g/mol, XLogP of 4.58, 20 rotatable bonds, 1 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[(2S)-5-[4-[2-(2-ethoxyethoxy)ethoxy]phenyl]-1-methoxy-1-oxopentan-2-yl]-10-[(2R)-1-methoxy-3-[(2-methylpropan-2-yl)oxy]-1-oxopropan-2-yl]-7-phenylmethoxycarbonyl-1,4,7,10-tetrazacyclododecane-1-carboxylic acid is sourced from PubChem (CID 175481578), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).