2-[(6S)-4,7,10-tris(carboxymethyl)-6-[[4-[7-[[(2S)-6-(hexanoylamino)-2-[3-(2-methoxyethoxy)propanoylamino]hexanoyl]amino]heptoxy]phenyl]methyl]-1,4,7,10-tetrazacyclododec-1-yl]acetic acid

C48H81N7O14 — CID 174209139

About 2-[(6S)-4,7,10-tris(carboxymethyl)-6-[[4-[7-[[(2S)-6-(hexanoylamino)-2-[3-(2-methoxyethoxy)propanoylamino]hexanoyl]amino]heptoxy]phenyl]methyl]-1,4,7,10-tetrazacyclododec-1-yl]acetic acid

2-[(6S)-4,7,10-tris(carboxymethyl)-6-[[4-[7-[[(2S)-6-(hexanoylamino)-2-[3-(2-methoxyethoxy)propanoylamino]hexanoyl]amino]heptoxy]phenyl]methyl]-1,4,7,10-tetrazacyclododec-1-yl]acetic acid (PubChem CID 174209139) has the molecular formula C48H81N7O14 and a molecular weight of 980.21 g/mol. Its IUPAC name is 2-[(6S)-4,7,10-tris(carboxymethyl)-6-[[4-[7-[[(2S)-6-(hexanoylamino)-2-[3-(2-methoxyethoxy)propanoylamino]hexanoyl]amino]heptoxy]phenyl]methyl]-1,4,7,10-tetrazacyclododec-1-yl]acetic acid.

Molecular Properties

• Compound Name: 2-[(6S)-4,7,10-tris(carboxymethyl)-6-[[4-[7-[[(2S)-6-(hexanoylamino)-2-[3-(2-methoxyethoxy)propanoylamino]hexanoyl]amino]heptoxy]phenyl]methyl]-1,4,7,10-tetrazacyclododec-1-yl]acetic acid
• PubChem CID: 174209139
• Molecular Formula: C48H81N7O14
• Molecular Weight: 980.21 g/mol
• Exact Mass: 979.58
• IUPAC Name: 2-[(6S)-4,7,10-tris(carboxymethyl)-6-[[4-[7-[[(2S)-6-(hexanoylamino)-2-[3-(2-methoxyethoxy)propanoylamino]hexanoyl]amino]heptoxy]phenyl]methyl]-1,4,7,10-tetrazacyclododec-1-yl]acetic acid
• SMILES: CCCCCC(=O)NCCCC[C@H](NC(=O)CCOCCOC)C(=O)NCCCCCCCOc1ccc(C[C@H]2CN(CC(=O)O)CCN(CC(=O)O)CCN(CC(=O)O)CCN2CC(=O)O)cc1
• InChI: InChI=1S/C48H81N7O14/c1-3-4-8-14-42(56)49-20-11-9-13-41(51-43(57)19-29-68-31-30-67-2)48(66)50-21-10-6-5-7-12-28-69-40-17-15-38(16-18-40)32-39-33-54(36-46(62)63)25-24-52(34-44(58)59)22-23-53(35-45(60)61)26-27-55(39)37-47(64)65/h15-18,39,41H,3-14,19-37H2,1-2H3,(H,49,56)(H,50,66)(H,51,57)(H,58,59)(H,60,61)(H,62,63)(H,64,65)/t39-,41-/m0/s1
• InChIKey: VAMQUCWLCJXCAX-WCAWKSPSSA-N
• XLogP: 2.01
• TPSA: 277.15 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 14
• Rotatable Bonds: 36
• Heavy Atoms: 69
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	980.21
LogP ≤ 5	2.01
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	14

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[(6S)-4,7,10-tris(carboxymethyl)-6-[[4-[7-[[(2S)-6-(hexanoylamino)-2-[3-(2-methoxyethoxy)propanoylamino]hexanoyl]amino]heptoxy]phenyl]methyl]-1,4,7,10-tetrazacyclododec-1-yl]acetic acid?

The IUPAC name of 2-[(6S)-4,7,10-tris(carboxymethyl)-6-[[4-[7-[[(2S)-6-(hexanoylamino)-2-[3-(2-methoxyethoxy)propanoylamino]hexanoyl]amino]heptoxy]phenyl]methyl]-1,4,7,10-tetrazacyclododec-1-yl]acetic acid (CID 174209139) is 2-[(6S)-4,7,10-tris(carboxymethyl)-6-[[4-[7-[[(2S)-6-(hexanoylamino)-2-[3-(2-methoxyethoxy)propanoylamino]hexanoyl]amino]heptoxy]phenyl]methyl]-1,4,7,10-tetrazacyclododec-1-yl]acetic acid.

What is the SMILES notation for 2-[(6S)-4,7,10-tris(carboxymethyl)-6-[[4-[7-[[(2S)-6-(hexanoylamino)-2-[3-(2-methoxyethoxy)propanoylamino]hexanoyl]amino]heptoxy]phenyl]methyl]-1,4,7,10-tetrazacyclododec-1-yl]acetic acid?

The canonical SMILES for 2-[(6S)-4,7,10-tris(carboxymethyl)-6-[[4-[7-[[(2S)-6-(hexanoylamino)-2-[3-(2-methoxyethoxy)propanoylamino]hexanoyl]amino]heptoxy]phenyl]methyl]-1,4,7,10-tetrazacyclododec-1-yl]acetic acid is CCCCCC(=O)NCCCC[C@H](NC(=O)CCOCCOC)C(=O)NCCCCCCCOc1ccc(C[C@H]2CN(CC(=O)O)CCN(CC(=O)O)CCN(CC(=O)O)CCN2CC(=O)O)cc1.

What is the InChIKey of 2-[(6S)-4,7,10-tris(carboxymethyl)-6-[[4-[7-[[(2S)-6-(hexanoylamino)-2-[3-(2-methoxyethoxy)propanoylamino]hexanoyl]amino]heptoxy]phenyl]methyl]-1,4,7,10-tetrazacyclododec-1-yl]acetic acid?

The InChIKey is VAMQUCWLCJXCAX-WCAWKSPSSA-N. The full InChI is InChI=1S/C48H81N7O14/c1-3-4-8-14-42(56)49-20-11-9-13-41(51-43(57)19-29-68-31-30-67-2)48(66)50-21-10-6-5-7-12-28-69-40-17-15-38(16-18-40)32-39-33-54(36-46(62)63)25-24-52(34-44(58)59)22-23-53(35-45(60)61)26-27-55(39)37-47(64)65/h15-18,39,41H,3-14,19-37H2,1-2H3,(H,49,56)(H,50,66)(H,51,57)(H,58,59)(H,60,61)(H,62,63)(H,64,65)/t39-,41-/m0/s1.

What are the key properties of 2-[(6S)-4,7,10-tris(carboxymethyl)-6-[[4-[7-[[(2S)-6-(hexanoylamino)-2-[3-(2-methoxyethoxy)propanoylamino]hexanoyl]amino]heptoxy]phenyl]methyl]-1,4,7,10-tetrazacyclododec-1-yl]acetic acid?

2-[(6S)-4,7,10-tris(carboxymethyl)-6-[[4-[7-[[(2S)-6-(hexanoylamino)-2-[3-(2-methoxyethoxy)propanoylamino]hexanoyl]amino]heptoxy]phenyl]methyl]-1,4,7,10-tetrazacyclododec-1-yl]acetic acid has a molecular weight of 980.21 g/mol, XLogP of 2.01, 36 rotatable bonds, 7 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(6S)-4,7,10-tris(carboxymethyl)-6-[[4-[7-[[(2S)-6-(hexanoylamino)-2-[3-(2-methoxyethoxy)propanoylamino]hexanoyl]amino]heptoxy]phenyl]methyl]-1,4,7,10-tetrazacyclododec-1-yl]acetic acid is sourced from PubChem (CID 174209139), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).