2-[6-[[4-[[2-[5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoyl-methylamino]acetyl]amino]phenyl]methyl]-4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetic acid

C36H54N8O11S — CID 169494458

About 2-[6-[[4-[[2-[5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoyl-methylamino]acetyl]amino]phenyl]methyl]-4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetic acid

2-[6-[[4-[[2-[5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoyl-methylamino]acetyl]amino]phenyl]methyl]-4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetic acid (PubChem CID 169494458) has the molecular formula C36H54N8O11S and a molecular weight of 806.94 g/mol. Its IUPAC name is 2-[6-[[4-[[2-[5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoyl-methylamino]acetyl]amino]phenyl]methyl]-4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetic acid.

Molecular Properties

• Compound Name: 2-[6-[[4-[[2-[5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoyl-methylamino]acetyl]amino]phenyl]methyl]-4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetic acid
• PubChem CID: 169494458
• Molecular Formula: C36H54N8O11S
• Molecular Weight: 806.94 g/mol
• Exact Mass: 806.36
• IUPAC Name: 2-[6-[[4-[[2-[5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoyl-methylamino]acetyl]amino]phenyl]methyl]-4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetic acid
• SMILES: CN(CC(=O)Nc1ccc(CC2CN(CC(=O)O)CCN(CC(=O)O)CCN(CC(=O)O)CCN2CC(=O)O)cc1)C(=O)CCCC[C@@H]1SC[C@@H]2NC(=O)N[C@@H]21
• InChI: InChI=1S/C36H54N8O11S/c1-40(30(46)5-3-2-4-28-35-27(23-56-28)38-36(55)39-35)18-29(45)37-25-8-6-24(7-9-25)16-26-17-43(21-33(51)52)13-12-41(19-31(47)48)10-11-42(20-32(49)50)14-15-44(26)22-34(53)54/h6-9,26-28,35H,2-5,10-23H2,1H3,(H,37,45)(H,47,48)(H,49,50)(H,51,52)(H,53,54)(H2,38,39,55)/t26?,27-,28-,35-/m0/s1
• InChIKey: XNDGMGWABJHCRC-DZBXECLCSA-N
• XLogP: -0.72
• TPSA: 252.70 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 12
• Rotatable Bonds: 18
• Heavy Atoms: 56
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	806.94
LogP ≤ 5	-0.72
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[6-[[4-[[2-[5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoyl-methylamino]acetyl]amino]phenyl]methyl]-4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetic acid?

The IUPAC name of 2-[6-[[4-[[2-[5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoyl-methylamino]acetyl]amino]phenyl]methyl]-4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetic acid (CID 169494458) is 2-[6-[[4-[[2-[5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoyl-methylamino]acetyl]amino]phenyl]methyl]-4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetic acid.

What is the SMILES notation for 2-[6-[[4-[[2-[5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoyl-methylamino]acetyl]amino]phenyl]methyl]-4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetic acid?

The canonical SMILES for 2-[6-[[4-[[2-[5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoyl-methylamino]acetyl]amino]phenyl]methyl]-4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetic acid is CN(CC(=O)Nc1ccc(CC2CN(CC(=O)O)CCN(CC(=O)O)CCN(CC(=O)O)CCN2CC(=O)O)cc1)C(=O)CCCC[C@@H]1SC[C@@H]2NC(=O)N[C@@H]21.

What is the InChIKey of 2-[6-[[4-[[2-[5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoyl-methylamino]acetyl]amino]phenyl]methyl]-4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetic acid?

The InChIKey is XNDGMGWABJHCRC-DZBXECLCSA-N. The full InChI is InChI=1S/C36H54N8O11S/c1-40(30(46)5-3-2-4-28-35-27(23-56-28)38-36(55)39-35)18-29(45)37-25-8-6-24(7-9-25)16-26-17-43(21-33(51)52)13-12-41(19-31(47)48)10-11-42(20-32(49)50)14-15-44(26)22-34(53)54/h6-9,26-28,35H,2-5,10-23H2,1H3,(H,37,45)(H,47,48)(H,49,50)(H,51,52)(H,53,54)(H2,38,39,55)/t26?,27-,28-,35-/m0/s1.

What are the key properties of 2-[6-[[4-[[2-[5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoyl-methylamino]acetyl]amino]phenyl]methyl]-4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetic acid?

2-[6-[[4-[[2-[5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoyl-methylamino]acetyl]amino]phenyl]methyl]-4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetic acid has a molecular weight of 806.94 g/mol, XLogP of -0.72, 18 rotatable bonds, 7 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[6-[[4-[[2-[5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoyl-methylamino]acetyl]amino]phenyl]methyl]-4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetic acid is sourced from PubChem (CID 169494458), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).