(2S)-2-[4-(carboxymethyl)-7,10-bis(2-methoxy-2-oxoethyl)-1,4,7,10-tetrazacyclododec-1-yl]-5-[4-[2-(2-ethoxyethoxy)ethoxy]phenyl]pentanoic acid

C33H54N4O11 — CID 171065596

About (2S)-2-[4-(carboxymethyl)-7,10-bis(2-methoxy-2-oxoethyl)-1,4,7,10-tetrazacyclododec-1-yl]-5-[4-[2-(2-ethoxyethoxy)ethoxy]phenyl]pentanoic acid

(2S)-2-[4-(carboxymethyl)-7,10-bis(2-methoxy-2-oxoethyl)-1,4,7,10-tetrazacyclododec-1-yl]-5-[4-[2-(2-ethoxyethoxy)ethoxy]phenyl]pentanoic acid (PubChem CID 171065596) has the molecular formula C33H54N4O11 and a molecular weight of 682.81 g/mol. Its IUPAC name is (2S)-2-[4-(carboxymethyl)-7,10-bis(2-methoxy-2-oxoethyl)-1,4,7,10-tetrazacyclododec-1-yl]-5-[4-[2-(2-ethoxyethoxy)ethoxy]phenyl]pentanoic acid.

Molecular Properties

• Compound Name: (2S)-2-[4-(carboxymethyl)-7,10-bis(2-methoxy-2-oxoethyl)-1,4,7,10-tetrazacyclododec-1-yl]-5-[4-[2-(2-ethoxyethoxy)ethoxy]phenyl]pentanoic acid
• PubChem CID: 171065596
• Molecular Formula: C33H54N4O11
• Molecular Weight: 682.81 g/mol
• Exact Mass: 682.38
• IUPAC Name: (2S)-2-[4-(carboxymethyl)-7,10-bis(2-methoxy-2-oxoethyl)-1,4,7,10-tetrazacyclododec-1-yl]-5-[4-[2-(2-ethoxyethoxy)ethoxy]phenyl]pentanoic acid
• SMILES: CCOCCOCCOc1ccc(CCC[C@@H](C(=O)O)N2CCN(CC(=O)O)CCN(CC(=O)OC)CCN(CC(=O)OC)CC2)cc1
• InChI: InChI=1S/C33H54N4O11/c1-4-46-20-21-47-22-23-48-28-10-8-27(9-11-28)6-5-7-29(33(42)43)37-18-16-34(24-30(38)39)12-13-35(25-31(40)44-2)14-15-36(17-19-37)26-32(41)45-3/h8-11,29H,4-7,12-26H2,1-3H3,(H,38,39)(H,42,43)/t29-/m0/s1
• InChIKey: RUDJIWOLICHHKS-LJAQVGFWSA-N
• XLogP: 0.55
• TPSA: 167.85 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 13
• Rotatable Bonds: 20
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	682.81
LogP ≤ 5	0.55
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[4-(carboxymethyl)-7,10-bis(2-methoxy-2-oxoethyl)-1,4,7,10-tetrazacyclododec-1-yl]-5-[4-[2-(2-ethoxyethoxy)ethoxy]phenyl]pentanoic acid?

The IUPAC name of (2S)-2-[4-(carboxymethyl)-7,10-bis(2-methoxy-2-oxoethyl)-1,4,7,10-tetrazacyclododec-1-yl]-5-[4-[2-(2-ethoxyethoxy)ethoxy]phenyl]pentanoic acid (CID 171065596) is (2S)-2-[4-(carboxymethyl)-7,10-bis(2-methoxy-2-oxoethyl)-1,4,7,10-tetrazacyclododec-1-yl]-5-[4-[2-(2-ethoxyethoxy)ethoxy]phenyl]pentanoic acid.

What is the SMILES notation for (2S)-2-[4-(carboxymethyl)-7,10-bis(2-methoxy-2-oxoethyl)-1,4,7,10-tetrazacyclododec-1-yl]-5-[4-[2-(2-ethoxyethoxy)ethoxy]phenyl]pentanoic acid?

The canonical SMILES for (2S)-2-[4-(carboxymethyl)-7,10-bis(2-methoxy-2-oxoethyl)-1,4,7,10-tetrazacyclododec-1-yl]-5-[4-[2-(2-ethoxyethoxy)ethoxy]phenyl]pentanoic acid is CCOCCOCCOc1ccc(CCC[C@@H](C(=O)O)N2CCN(CC(=O)O)CCN(CC(=O)OC)CCN(CC(=O)OC)CC2)cc1.

What is the InChIKey of (2S)-2-[4-(carboxymethyl)-7,10-bis(2-methoxy-2-oxoethyl)-1,4,7,10-tetrazacyclododec-1-yl]-5-[4-[2-(2-ethoxyethoxy)ethoxy]phenyl]pentanoic acid?

The InChIKey is RUDJIWOLICHHKS-LJAQVGFWSA-N. The full InChI is InChI=1S/C33H54N4O11/c1-4-46-20-21-47-22-23-48-28-10-8-27(9-11-28)6-5-7-29(33(42)43)37-18-16-34(24-30(38)39)12-13-35(25-31(40)44-2)14-15-36(17-19-37)26-32(41)45-3/h8-11,29H,4-7,12-26H2,1-3H3,(H,38,39)(H,42,43)/t29-/m0/s1.

What are the key properties of (2S)-2-[4-(carboxymethyl)-7,10-bis(2-methoxy-2-oxoethyl)-1,4,7,10-tetrazacyclododec-1-yl]-5-[4-[2-(2-ethoxyethoxy)ethoxy]phenyl]pentanoic acid?

(2S)-2-[4-(carboxymethyl)-7,10-bis(2-methoxy-2-oxoethyl)-1,4,7,10-tetrazacyclododec-1-yl]-5-[4-[2-(2-ethoxyethoxy)ethoxy]phenyl]pentanoic acid has a molecular weight of 682.81 g/mol, XLogP of 0.55, 20 rotatable bonds, 2 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-[4-(carboxymethyl)-7,10-bis(2-methoxy-2-oxoethyl)-1,4,7,10-tetrazacyclododec-1-yl]-5-[4-[2-(2-ethoxyethoxy)ethoxy]phenyl]pentanoic acid is sourced from PubChem (CID 171065596), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).