(2R)-6-(2,5-dioxopyrrol-1-yl)-2-[2-oxo-3-[[2-[[4-[[1,4,7,10-tetrakis(carboxymethyl)-1,4,7,10-tetrazacyclododec-2-yl]methyl]phenyl]carbamothioyl]-3,4-dihydro-1H-isoquinoline-5-carbonyl]amino]propyl]hexanoic acid;gadolinium

C47H60GdN8O14S — CID 164999080

About (2R)-6-(2,5-dioxopyrrol-1-yl)-2-[2-oxo-3-[[2-[[4-[[1,4,7,10-tetrakis(carboxymethyl)-1,4,7,10-tetrazacyclododec-2-yl]methyl]phenyl]carbamothioyl]-3,4-dihydro-1H-isoquinoline-5-carbonyl]amino]propyl]hexanoic acid;gadolinium

(2R)-6-(2,5-dioxopyrrol-1-yl)-2-[2-oxo-3-[[2-[[4-[[1,4,7,10-tetrakis(carboxymethyl)-1,4,7,10-tetrazacyclododec-2-yl]methyl]phenyl]carbamothioyl]-3,4-dihydro-1H-isoquinoline-5-carbonyl]amino]propyl]hexanoic acid;gadolinium (PubChem CID 164999080) has the molecular formula C47H60GdN8O14S and a molecular weight of 1150.36 g/mol. Its IUPAC name is (2R)-6-(2,5-dioxopyrrol-1-yl)-2-[2-oxo-3-[[2-[[4-[[1,4,7,10-tetrakis(carboxymethyl)-1,4,7,10-tetrazacyclododec-2-yl]methyl]phenyl]carbamothioyl]-3,4-dihydro-1H-isoquinoline-5-carbonyl]amino]propyl]hexanoic acid;gadolinium.

Molecular Properties

• Compound Name: (2R)-6-(2,5-dioxopyrrol-1-yl)-2-[2-oxo-3-[[2-[[4-[[1,4,7,10-tetrakis(carboxymethyl)-1,4,7,10-tetrazacyclododec-2-yl]methyl]phenyl]carbamothioyl]-3,4-dihydro-1H-isoquinoline-5-carbonyl]amino]propyl]hexanoic acid;gadolinium
• PubChem CID: 164999080
• Molecular Formula: C47H60GdN8O14S
• Molecular Weight: 1150.36 g/mol
• Exact Mass: 1150.32
• IUPAC Name: (2R)-6-(2,5-dioxopyrrol-1-yl)-2-[2-oxo-3-[[2-[[4-[[1,4,7,10-tetrakis(carboxymethyl)-1,4,7,10-tetrazacyclododec-2-yl]methyl]phenyl]carbamothioyl]-3,4-dihydro-1H-isoquinoline-5-carbonyl]amino]propyl]hexanoic acid;gadolinium
• SMILES: O=C(O)CN1CCN(CC(=O)O)CCN(CC(=O)O)C(Cc2ccc(NC(=S)N3CCc4c(cccc4C(=O)NCC(=O)C[C@@H](CCCCN4C(=O)C=CC4=O)C(=O)O)C3)cc2)CN(CC(=O)O)CC1.[Gd]
• InChI: InChI=1S/C47H60N8O14S.Gd/c56-36(23-32(46(68)69)4-1-2-14-55-39(57)11-12-40(55)58)24-48-45(67)38-6-3-5-33-25-54(15-13-37(33)38)47(70)49-34-9-7-31(8-10-34)22-35-26-52(29-43(63)64)19-18-50(27-41(59)60)16-17-51(28-42(61)62)20-21-53(35)30-44(65)66;/h3,5-12,32,35H,1-2,4,13-30H2,(H,48,67)(H,49,70)(H,59,60)(H,61,62)(H,63,64)(H,65,66)(H,68,69);/t32-,35?;/m1./s1
• InChIKey: WZGUPSVRCUTJTF-CGZNOOMRSA-N
• XLogP: 0.40
• TPSA: 298.28 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 14
• Rotatable Bonds: 22
• Heavy Atoms: 71
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1150.36
LogP ≤ 5	0.40
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	14

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (2R)-6-(2,5-dioxopyrrol-1-yl)-2-[2-oxo-3-[[2-[[4-[[1,4,7,10-tetrakis(carboxymethyl)-1,4,7,10-tetrazacyclododec-2-yl]methyl]phenyl]carbamothioyl]-3,4-dihydro-1H-isoquinoline-5-carbonyl]amino]propyl]hexanoic acid;gadolinium?

The IUPAC name of (2R)-6-(2,5-dioxopyrrol-1-yl)-2-[2-oxo-3-[[2-[[4-[[1,4,7,10-tetrakis(carboxymethyl)-1,4,7,10-tetrazacyclododec-2-yl]methyl]phenyl]carbamothioyl]-3,4-dihydro-1H-isoquinoline-5-carbonyl]amino]propyl]hexanoic acid;gadolinium (CID 164999080) is (2R)-6-(2,5-dioxopyrrol-1-yl)-2-[2-oxo-3-[[2-[[4-[[1,4,7,10-tetrakis(carboxymethyl)-1,4,7,10-tetrazacyclododec-2-yl]methyl]phenyl]carbamothioyl]-3,4-dihydro-1H-isoquinoline-5-carbonyl]amino]propyl]hexanoic acid;gadolinium.

What is the SMILES notation for (2R)-6-(2,5-dioxopyrrol-1-yl)-2-[2-oxo-3-[[2-[[4-[[1,4,7,10-tetrakis(carboxymethyl)-1,4,7,10-tetrazacyclododec-2-yl]methyl]phenyl]carbamothioyl]-3,4-dihydro-1H-isoquinoline-5-carbonyl]amino]propyl]hexanoic acid;gadolinium?

The canonical SMILES for (2R)-6-(2,5-dioxopyrrol-1-yl)-2-[2-oxo-3-[[2-[[4-[[1,4,7,10-tetrakis(carboxymethyl)-1,4,7,10-tetrazacyclododec-2-yl]methyl]phenyl]carbamothioyl]-3,4-dihydro-1H-isoquinoline-5-carbonyl]amino]propyl]hexanoic acid;gadolinium is O=C(O)CN1CCN(CC(=O)O)CCN(CC(=O)O)C(Cc2ccc(NC(=S)N3CCc4c(cccc4C(=O)NCC(=O)C[C@@H](CCCCN4C(=O)C=CC4=O)C(=O)O)C3)cc2)CN(CC(=O)O)CC1.[Gd].

What is the InChIKey of (2R)-6-(2,5-dioxopyrrol-1-yl)-2-[2-oxo-3-[[2-[[4-[[1,4,7,10-tetrakis(carboxymethyl)-1,4,7,10-tetrazacyclododec-2-yl]methyl]phenyl]carbamothioyl]-3,4-dihydro-1H-isoquinoline-5-carbonyl]amino]propyl]hexanoic acid;gadolinium?

The InChIKey is WZGUPSVRCUTJTF-CGZNOOMRSA-N. The full InChI is InChI=1S/C47H60N8O14S.Gd/c56-36(23-32(46(68)69)4-1-2-14-55-39(57)11-12-40(55)58)24-48-45(67)38-6-3-5-33-25-54(15-13-37(33)38)47(70)49-34-9-7-31(8-10-34)22-35-26-52(29-43(63)64)19-18-50(27-41(59)60)16-17-51(28-42(61)62)20-21-53(35)30-44(65)66;/h3,5-12,32,35H,1-2,4,13-30H2,(H,48,67)(H,49,70)(H,59,60)(H,61,62)(H,63,64)(H,65,66)(H,68,69);/t32-,35?;/m1./s1.

What are the key properties of (2R)-6-(2,5-dioxopyrrol-1-yl)-2-[2-oxo-3-[[2-[[4-[[1,4,7,10-tetrakis(carboxymethyl)-1,4,7,10-tetrazacyclododec-2-yl]methyl]phenyl]carbamothioyl]-3,4-dihydro-1H-isoquinoline-5-carbonyl]amino]propyl]hexanoic acid;gadolinium?

(2R)-6-(2,5-dioxopyrrol-1-yl)-2-[2-oxo-3-[[2-[[4-[[1,4,7,10-tetrakis(carboxymethyl)-1,4,7,10-tetrazacyclododec-2-yl]methyl]phenyl]carbamothioyl]-3,4-dihydro-1H-isoquinoline-5-carbonyl]amino]propyl]hexanoic acid;gadolinium has a molecular weight of 1150.36 g/mol, XLogP of 0.40, 22 rotatable bonds, 7 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for (2R)-6-(2,5-dioxopyrrol-1-yl)-2-[2-oxo-3-[[2-[[4-[[1,4,7,10-tetrakis(carboxymethyl)-1,4,7,10-tetrazacyclododec-2-yl]methyl]phenyl]carbamothioyl]-3,4-dihydro-1H-isoquinoline-5-carbonyl]amino]propyl]hexanoic acid;gadolinium is sourced from PubChem (CID 164999080), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).