(2S)-6-(4-ethoxyphenyl)-2-[4,7,10-tris[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-1,4,7,10-tetrazacyclododec-1-yl]hexanoic acid

C40H68N4O9 — CID 174172246

About (2S)-6-(4-ethoxyphenyl)-2-[4,7,10-tris[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-1,4,7,10-tetrazacyclododec-1-yl]hexanoic acid

(2S)-6-(4-ethoxyphenyl)-2-[4,7,10-tris[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-1,4,7,10-tetrazacyclododec-1-yl]hexanoic acid (PubChem CID 174172246) has the molecular formula C40H68N4O9 and a molecular weight of 749.00 g/mol. Its IUPAC name is (2S)-6-(4-ethoxyphenyl)-2-[4,7,10-tris[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-1,4,7,10-tetrazacyclododec-1-yl]hexanoic acid.

Molecular Properties

• Compound Name: (2S)-6-(4-ethoxyphenyl)-2-[4,7,10-tris[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-1,4,7,10-tetrazacyclododec-1-yl]hexanoic acid
• PubChem CID: 174172246
• Molecular Formula: C40H68N4O9
• Molecular Weight: 749.00 g/mol
• Exact Mass: 748.50
• IUPAC Name: (2S)-6-(4-ethoxyphenyl)-2-[4,7,10-tris[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-1,4,7,10-tetrazacyclododec-1-yl]hexanoic acid
• SMILES: CCOc1ccc(CCCC[C@@H](C(=O)O)N2CCN(CC(=O)OC(C)(C)C)CCN(CC(=O)OC(C)(C)C)CCN(CC(=O)OC(C)(C)C)CC2)cc1
• InChI: InChI=1S/C40H68N4O9/c1-11-50-32-18-16-31(17-19-32)14-12-13-15-33(37(48)49)44-26-24-42(29-35(46)52-39(5,6)7)22-20-41(28-34(45)51-38(2,3)4)21-23-43(25-27-44)30-36(47)53-40(8,9)10/h16-19,33H,11-15,20-30H2,1-10H3,(H,48,49)/t33-/m0/s1
• InChIKey: LJUSONAKYYPUGU-XIFFEERXSA-N
• XLogP: 4.50
• TPSA: 138.39 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 12
• Rotatable Bonds: 15
• Heavy Atoms: 53
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	749.00
LogP ≤ 5	4.50
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	12

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 (2S)-6-(4-ethoxyphenyl)-2-[4,7,10-tris[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-1,4,7,10-tetrazacyclododec-1-yl]hexanoic acid?

The IUPAC name of (2S)-6-(4-ethoxyphenyl)-2-[4,7,10-tris[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-1,4,7,10-tetrazacyclododec-1-yl]hexanoic acid (CID 174172246) is (2S)-6-(4-ethoxyphenyl)-2-[4,7,10-tris[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-1,4,7,10-tetrazacyclododec-1-yl]hexanoic acid.

What is the SMILES notation for (2S)-6-(4-ethoxyphenyl)-2-[4,7,10-tris[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-1,4,7,10-tetrazacyclododec-1-yl]hexanoic acid?

The canonical SMILES for (2S)-6-(4-ethoxyphenyl)-2-[4,7,10-tris[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-1,4,7,10-tetrazacyclododec-1-yl]hexanoic acid is CCOc1ccc(CCCC[C@@H](C(=O)O)N2CCN(CC(=O)OC(C)(C)C)CCN(CC(=O)OC(C)(C)C)CCN(CC(=O)OC(C)(C)C)CC2)cc1.

What is the InChIKey of (2S)-6-(4-ethoxyphenyl)-2-[4,7,10-tris[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-1,4,7,10-tetrazacyclododec-1-yl]hexanoic acid?

The InChIKey is LJUSONAKYYPUGU-XIFFEERXSA-N. The full InChI is InChI=1S/C40H68N4O9/c1-11-50-32-18-16-31(17-19-32)14-12-13-15-33(37(48)49)44-26-24-42(29-35(46)52-39(5,6)7)22-20-41(28-34(45)51-38(2,3)4)21-23-43(25-27-44)30-36(47)53-40(8,9)10/h16-19,33H,11-15,20-30H2,1-10H3,(H,48,49)/t33-/m0/s1.

What are the key properties of (2S)-6-(4-ethoxyphenyl)-2-[4,7,10-tris[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-1,4,7,10-tetrazacyclododec-1-yl]hexanoic acid?

(2S)-6-(4-ethoxyphenyl)-2-[4,7,10-tris[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-1,4,7,10-tetrazacyclododec-1-yl]hexanoic acid has a molecular weight of 749.00 g/mol, XLogP of 4.50, 15 rotatable bonds, 1 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-6-(4-ethoxyphenyl)-2-[4,7,10-tris[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-1,4,7,10-tetrazacyclododec-1-yl]hexanoic acid is sourced from PubChem (CID 174172246), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).