methyl (2S)-5-[4-[2-(2-ethoxyethoxy)ethoxy]phenyl]-2-[7-[(2R)-1-methoxy-3-[(2-methylpropan-2-yl)oxy]-1-oxopropan-2-yl]-4-[(2S)-1-methoxy-3-[(2-methylpropan-2-yl)oxy]-1-oxopropan-2-yl]-1,4,7,10-tetrazacyclododec-1-yl]pentanoate

C42H74N4O11 — CID 165125444

About methyl (2S)-5-[4-[2-(2-ethoxyethoxy)ethoxy]phenyl]-2-[7-[(2R)-1-methoxy-3-[(2-methylpropan-2-yl)oxy]-1-oxopropan-2-yl]-4-[(2S)-1-methoxy-3-[(2-methylpropan-2-yl)oxy]-1-oxopropan-2-yl]-1,4,7,10-tetrazacyclododec-1-yl]pentanoate

methyl (2S)-5-[4-[2-(2-ethoxyethoxy)ethoxy]phenyl]-2-[7-[(2R)-1-methoxy-3-[(2-methylpropan-2-yl)oxy]-1-oxopropan-2-yl]-4-[(2S)-1-methoxy-3-[(2-methylpropan-2-yl)oxy]-1-oxopropan-2-yl]-1,4,7,10-tetrazacyclododec-1-yl]pentanoate (PubChem CID 165125444) has the molecular formula C42H74N4O11 and a molecular weight of 811.07 g/mol. Its IUPAC name is methyl (2S)-5-[4-[2-(2-ethoxyethoxy)ethoxy]phenyl]-2-[7-[(2R)-1-methoxy-3-[(2-methylpropan-2-yl)oxy]-1-oxopropan-2-yl]-4-[(2S)-1-methoxy-3-[(2-methylpropan-2-yl)oxy]-1-oxopropan-2-yl]-1,4,7,10-tetrazacyclododec-1-yl]pentanoate.

Molecular Properties

• Compound Name: methyl (2S)-5-[4-[2-(2-ethoxyethoxy)ethoxy]phenyl]-2-[7-[(2R)-1-methoxy-3-[(2-methylpropan-2-yl)oxy]-1-oxopropan-2-yl]-4-[(2S)-1-methoxy-3-[(2-methylpropan-2-yl)oxy]-1-oxopropan-2-yl]-1,4,7,10-tetrazacyclododec-1-yl]pentanoate
• PubChem CID: 165125444
• Molecular Formula: C42H74N4O11
• Molecular Weight: 811.07 g/mol
• Exact Mass: 810.54
• IUPAC Name: methyl (2S)-5-[4-[2-(2-ethoxyethoxy)ethoxy]phenyl]-2-[7-[(2R)-1-methoxy-3-[(2-methylpropan-2-yl)oxy]-1-oxopropan-2-yl]-4-[(2S)-1-methoxy-3-[(2-methylpropan-2-yl)oxy]-1-oxopropan-2-yl]-1,4,7,10-tetrazacyclododec-1-yl]pentanoate
• SMILES: CCOCCOCCOc1ccc(CCC[C@@H](C(=O)OC)N2CCNCCN([C@H](COC(C)(C)C)C(=O)OC)CCN([C@@H](COC(C)(C)C)C(=O)OC)CC2)cc1
• InChI: InChI=1S/C42H74N4O11/c1-11-53-27-28-54-29-30-55-34-17-15-33(16-18-34)13-12-14-35(38(47)50-8)44-21-19-43-20-22-45(36(39(48)51-9)31-56-41(2,3)4)24-26-46(25-23-44)37(40(49)52-10)32-57-42(5,6)7/h15-18,35-37,43H,11-14,19-32H2,1-10H3/t35-,36+,37-/m0/s1
• InChIKey: ZPGVWHPLSDWLRI-QOEXFKEZSA-N
• XLogP: 3.21
• TPSA: 146.80 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 15
• Rotatable Bonds: 22
• Heavy Atoms: 57
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	811.07
LogP ≤ 5	3.21
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	15

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 methyl (2S)-5-[4-[2-(2-ethoxyethoxy)ethoxy]phenyl]-2-[7-[(2R)-1-methoxy-3-[(2-methylpropan-2-yl)oxy]-1-oxopropan-2-yl]-4-[(2S)-1-methoxy-3-[(2-methylpropan-2-yl)oxy]-1-oxopropan-2-yl]-1,4,7,10-tetrazacyclododec-1-yl]pentanoate?

The IUPAC name of methyl (2S)-5-[4-[2-(2-ethoxyethoxy)ethoxy]phenyl]-2-[7-[(2R)-1-methoxy-3-[(2-methylpropan-2-yl)oxy]-1-oxopropan-2-yl]-4-[(2S)-1-methoxy-3-[(2-methylpropan-2-yl)oxy]-1-oxopropan-2-yl]-1,4,7,10-tetrazacyclododec-1-yl]pentanoate (CID 165125444) is methyl (2S)-5-[4-[2-(2-ethoxyethoxy)ethoxy]phenyl]-2-[7-[(2R)-1-methoxy-3-[(2-methylpropan-2-yl)oxy]-1-oxopropan-2-yl]-4-[(2S)-1-methoxy-3-[(2-methylpropan-2-yl)oxy]-1-oxopropan-2-yl]-1,4,7,10-tetrazacyclododec-1-yl]pentanoate.

What is the SMILES notation for methyl (2S)-5-[4-[2-(2-ethoxyethoxy)ethoxy]phenyl]-2-[7-[(2R)-1-methoxy-3-[(2-methylpropan-2-yl)oxy]-1-oxopropan-2-yl]-4-[(2S)-1-methoxy-3-[(2-methylpropan-2-yl)oxy]-1-oxopropan-2-yl]-1,4,7,10-tetrazacyclododec-1-yl]pentanoate?

The canonical SMILES for methyl (2S)-5-[4-[2-(2-ethoxyethoxy)ethoxy]phenyl]-2-[7-[(2R)-1-methoxy-3-[(2-methylpropan-2-yl)oxy]-1-oxopropan-2-yl]-4-[(2S)-1-methoxy-3-[(2-methylpropan-2-yl)oxy]-1-oxopropan-2-yl]-1,4,7,10-tetrazacyclododec-1-yl]pentanoate is CCOCCOCCOc1ccc(CCC[C@@H](C(=O)OC)N2CCNCCN([C@H](COC(C)(C)C)C(=O)OC)CCN([C@@H](COC(C)(C)C)C(=O)OC)CC2)cc1.

What is the InChIKey of methyl (2S)-5-[4-[2-(2-ethoxyethoxy)ethoxy]phenyl]-2-[7-[(2R)-1-methoxy-3-[(2-methylpropan-2-yl)oxy]-1-oxopropan-2-yl]-4-[(2S)-1-methoxy-3-[(2-methylpropan-2-yl)oxy]-1-oxopropan-2-yl]-1,4,7,10-tetrazacyclododec-1-yl]pentanoate?

The InChIKey is ZPGVWHPLSDWLRI-QOEXFKEZSA-N. The full InChI is InChI=1S/C42H74N4O11/c1-11-53-27-28-54-29-30-55-34-17-15-33(16-18-34)13-12-14-35(38(47)50-8)44-21-19-43-20-22-45(36(39(48)51-9)31-56-41(2,3)4)24-26-46(25-23-44)37(40(49)52-10)32-57-42(5,6)7/h15-18,35-37,43H,11-14,19-32H2,1-10H3/t35-,36+,37-/m0/s1.

What are the key properties of methyl (2S)-5-[4-[2-(2-ethoxyethoxy)ethoxy]phenyl]-2-[7-[(2R)-1-methoxy-3-[(2-methylpropan-2-yl)oxy]-1-oxopropan-2-yl]-4-[(2S)-1-methoxy-3-[(2-methylpropan-2-yl)oxy]-1-oxopropan-2-yl]-1,4,7,10-tetrazacyclododec-1-yl]pentanoate?

methyl (2S)-5-[4-[2-(2-ethoxyethoxy)ethoxy]phenyl]-2-[7-[(2R)-1-methoxy-3-[(2-methylpropan-2-yl)oxy]-1-oxopropan-2-yl]-4-[(2S)-1-methoxy-3-[(2-methylpropan-2-yl)oxy]-1-oxopropan-2-yl]-1,4,7,10-tetrazacyclododec-1-yl]pentanoate has a molecular weight of 811.07 g/mol, XLogP of 3.21, 22 rotatable bonds, 1 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for methyl (2S)-5-[4-[2-(2-ethoxyethoxy)ethoxy]phenyl]-2-[7-[(2R)-1-methoxy-3-[(2-methylpropan-2-yl)oxy]-1-oxopropan-2-yl]-4-[(2S)-1-methoxy-3-[(2-methylpropan-2-yl)oxy]-1-oxopropan-2-yl]-1,4,7,10-tetrazacyclododec-1-yl]pentanoate is sourced from PubChem (CID 165125444), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).