2-[[4-[4-[2-[[2-[[5-aminooxy-2-[[2-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetyl]amino]pentanoyl]amino]-3-sulfopropanoyl]amino]ethylamino]-4-oxobutoxy]-2,6-dimethylphenyl]sulfonylamino]-3-(methylamino)propanoic acid

C42H71N11O19S2 — CID 166805478

About 2-[[4-[4-[2-[[2-[[5-aminooxy-2-[[2-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetyl]amino]pentanoyl]amino]-3-sulfopropanoyl]amino]ethylamino]-4-oxobutoxy]-2,6-dimethylphenyl]sulfonylamino]-3-(methylamino)propanoic acid

2-[[4-[4-[2-[[2-[[5-aminooxy-2-[[2-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetyl]amino]pentanoyl]amino]-3-sulfopropanoyl]amino]ethylamino]-4-oxobutoxy]-2,6-dimethylphenyl]sulfonylamino]-3-(methylamino)propanoic acid (PubChem CID 166805478) has the molecular formula C42H71N11O19S2 and a molecular weight of 1098.22 g/mol. Its IUPAC name is 2-[[4-[4-[2-[[2-[[5-aminooxy-2-[[2-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetyl]amino]pentanoyl]amino]-3-sulfopropanoyl]amino]ethylamino]-4-oxobutoxy]-2,6-dimethylphenyl]sulfonylamino]-3-(methylamino)propanoic acid.

Molecular Properties

• Compound Name: 2-[[4-[4-[2-[[2-[[5-aminooxy-2-[[2-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetyl]amino]pentanoyl]amino]-3-sulfopropanoyl]amino]ethylamino]-4-oxobutoxy]-2,6-dimethylphenyl]sulfonylamino]-3-(methylamino)propanoic acid
• PubChem CID: 166805478
• Molecular Formula: C42H71N11O19S2
• Molecular Weight: 1098.22 g/mol
• Exact Mass: 1097.44
• IUPAC Name: 2-[[4-[4-[2-[[2-[[5-aminooxy-2-[[2-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetyl]amino]pentanoyl]amino]-3-sulfopropanoyl]amino]ethylamino]-4-oxobutoxy]-2,6-dimethylphenyl]sulfonylamino]-3-(methylamino)propanoic acid
• SMILES: CNCC(NS(=O)(=O)c1c(C)cc(OCCCC(=O)NCCNC(=O)C(CS(=O)(=O)O)NC(=O)C(CCCON)NC(=O)CN2CCN(CC(=O)O)CCN(CC(=O)O)CCN(CC(=O)O)CC2)cc1C)C(=O)O
• InChI: InChI=1S/C42H71N11O19S2/c1-28-20-30(21-29(2)39(28)74(69,70)49-32(22-44-3)42(64)65)71-18-5-7-34(54)45-8-9-46-40(62)33(27-73(66,67)68)48-41(63)31(6-4-19-72-43)47-35(55)23-50-10-12-51(24-36(56)57)14-16-53(26-38(60)61)17-15-52(13-11-50)25-37(58)59/h20-21,31-33,44,49H,4-19,22-27,43H2,1-3H3,(H,45,54)(H,46,62)(H,47,55)(H,48,63)(H,56,57)(H,58,59)(H,60,61)(H,64,65)(H,66,67,68)
• InChIKey: LUXDCSOPONGEMF-UHFFFAOYSA-N
• XLogP: -5.35
• TPSA: 435.61 Ų
• H-Bond Donors: 12
• H-Bond Acceptors: 20
• Rotatable Bonds: 32
• Heavy Atoms: 74
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1098.22
LogP ≤ 5	-5.35
H-Bond Donors ≤ 5	12
H-Bond Acceptors ≤ 10	20

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[[4-[4-[2-[[2-[[5-aminooxy-2-[[2-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetyl]amino]pentanoyl]amino]-3-sulfopropanoyl]amino]ethylamino]-4-oxobutoxy]-2,6-dimethylphenyl]sulfonylamino]-3-(methylamino)propanoic acid?

The IUPAC name of 2-[[4-[4-[2-[[2-[[5-aminooxy-2-[[2-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetyl]amino]pentanoyl]amino]-3-sulfopropanoyl]amino]ethylamino]-4-oxobutoxy]-2,6-dimethylphenyl]sulfonylamino]-3-(methylamino)propanoic acid (CID 166805478) is 2-[[4-[4-[2-[[2-[[5-aminooxy-2-[[2-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetyl]amino]pentanoyl]amino]-3-sulfopropanoyl]amino]ethylamino]-4-oxobutoxy]-2,6-dimethylphenyl]sulfonylamino]-3-(methylamino)propanoic acid.

What is the SMILES notation for 2-[[4-[4-[2-[[2-[[5-aminooxy-2-[[2-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetyl]amino]pentanoyl]amino]-3-sulfopropanoyl]amino]ethylamino]-4-oxobutoxy]-2,6-dimethylphenyl]sulfonylamino]-3-(methylamino)propanoic acid?

The canonical SMILES for 2-[[4-[4-[2-[[2-[[5-aminooxy-2-[[2-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetyl]amino]pentanoyl]amino]-3-sulfopropanoyl]amino]ethylamino]-4-oxobutoxy]-2,6-dimethylphenyl]sulfonylamino]-3-(methylamino)propanoic acid is CNCC(NS(=O)(=O)c1c(C)cc(OCCCC(=O)NCCNC(=O)C(CS(=O)(=O)O)NC(=O)C(CCCON)NC(=O)CN2CCN(CC(=O)O)CCN(CC(=O)O)CCN(CC(=O)O)CC2)cc1C)C(=O)O.

What is the InChIKey of 2-[[4-[4-[2-[[2-[[5-aminooxy-2-[[2-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetyl]amino]pentanoyl]amino]-3-sulfopropanoyl]amino]ethylamino]-4-oxobutoxy]-2,6-dimethylphenyl]sulfonylamino]-3-(methylamino)propanoic acid?

The InChIKey is LUXDCSOPONGEMF-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H71N11O19S2/c1-28-20-30(21-29(2)39(28)74(69,70)49-32(22-44-3)42(64)65)71-18-5-7-34(54)45-8-9-46-40(62)33(27-73(66,67)68)48-41(63)31(6-4-19-72-43)47-35(55)23-50-10-12-51(24-36(56)57)14-16-53(26-38(60)61)17-15-52(13-11-50)25-37(58)59/h20-21,31-33,44,49H,4-19,22-27,43H2,1-3H3,(H,45,54)(H,46,62)(H,47,55)(H,48,63)(H,56,57)(H,58,59)(H,60,61)(H,64,65)(H,66,67,68).

What are the key properties of 2-[[4-[4-[2-[[2-[[5-aminooxy-2-[[2-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetyl]amino]pentanoyl]amino]-3-sulfopropanoyl]amino]ethylamino]-4-oxobutoxy]-2,6-dimethylphenyl]sulfonylamino]-3-(methylamino)propanoic acid?

2-[[4-[4-[2-[[2-[[5-aminooxy-2-[[2-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetyl]amino]pentanoyl]amino]-3-sulfopropanoyl]amino]ethylamino]-4-oxobutoxy]-2,6-dimethylphenyl]sulfonylamino]-3-(methylamino)propanoic acid has a molecular weight of 1098.22 g/mol, XLogP of -5.35, 32 rotatable bonds, 12 hydrogen bond donors, and 20 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[4-[4-[2-[[2-[[5-aminooxy-2-[[2-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetyl]amino]pentanoyl]amino]-3-sulfopropanoyl]amino]ethylamino]-4-oxobutoxy]-2,6-dimethylphenyl]sulfonylamino]-3-(methylamino)propanoic acid is sourced from PubChem (CID 166805478), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).