2-[3-[[4-(6-aminohexanoylamino)phenyl]methyl]-4-(carboxymethyl)-7,10-bis(2-hydroperoxyethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetic acid;2-[4-(carboxymethyl)-7,10-bis(2-hydroperoxyethyl)-3-[[4-[6-[5-(2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl)pentanoylamino]hexanoylamino]phenyl]methyl]-1,4,7,10-tetrazacyclododec-1-yl]acetic acid;methane;5-(2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl)pentanoic acid

C79H134N16O23S2 — CID 157332118

About 2-[3-[[4-(6-aminohexanoylamino)phenyl]methyl]-4-(carboxymethyl)-7,10-bis(2-hydroperoxyethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetic acid;2-[4-(carboxymethyl)-7,10-bis(2-hydroperoxyethyl)-3-[[4-[6-[5-(2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl)pentanoylamino]hexanoylamino]phenyl]methyl]-1,4,7,10-tetrazacyclododec-1-yl]acetic acid;methane;5-(2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl)pentanoic acid

2-[3-[[4-(6-aminohexanoylamino)phenyl]methyl]-4-(carboxymethyl)-7,10-bis(2-hydroperoxyethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetic acid;2-[4-(carboxymethyl)-7,10-bis(2-hydroperoxyethyl)-3-[[4-[6-[5-(2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl)pentanoylamino]hexanoylamino]phenyl]methyl]-1,4,7,10-tetrazacyclododec-1-yl]acetic acid;methane;5-(2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl)pentanoic acid (PubChem CID 157332118) has the molecular formula C79H134N16O23S2 and a molecular weight of 1740.16 g/mol. Its IUPAC name is 2-[3-[[4-(6-aminohexanoylamino)phenyl]methyl]-4-(carboxymethyl)-7,10-bis(2-hydroperoxyethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetic acid;2-[4-(carboxymethyl)-7,10-bis(2-hydroperoxyethyl)-3-[[4-[6-[5-(2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl)pentanoylamino]hexanoylamino]phenyl]methyl]-1,4,7,10-tetrazacyclododec-1-yl]acetic acid;methane;5-(2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl)pentanoic acid.

Molecular Properties

• Compound Name: 2-[3-[[4-(6-aminohexanoylamino)phenyl]methyl]-4-(carboxymethyl)-7,10-bis(2-hydroperoxyethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetic acid;2-[4-(carboxymethyl)-7,10-bis(2-hydroperoxyethyl)-3-[[4-[6-[5-(2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl)pentanoylamino]hexanoylamino]phenyl]methyl]-1,4,7,10-tetrazacyclododec-1-yl]acetic acid;methane;5-(2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl)pentanoic acid
• PubChem CID: 157332118
• Molecular Formula: C79H134N16O23S2
• Molecular Weight: 1740.16 g/mol
• Exact Mass: 1738.92
• IUPAC Name: 2-[3-[[4-(6-aminohexanoylamino)phenyl]methyl]-4-(carboxymethyl)-7,10-bis(2-hydroperoxyethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetic acid;2-[4-(carboxymethyl)-7,10-bis(2-hydroperoxyethyl)-3-[[4-[6-[5-(2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl)pentanoylamino]hexanoylamino]phenyl]methyl]-1,4,7,10-tetrazacyclododec-1-yl]acetic acid;methane;5-(2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl)pentanoic acid
• SMILES: C.NCCCCCC(=O)Nc1ccc(CC2CN(CC(=O)O)CCN(CCOO)CCN(CCOO)CCN2CC(=O)O)cc1.O=C(O)CCCCC1SCC2NC(=O)NC21.O=C(O)CN1CCN(CCOO)CCN(CCOO)CCN(CC(=O)O)C(Cc2ccc(NC(=O)CCCCCNC(=O)CCCCC3SCC4NC(=O)NC43)cc2)C1
• InChI: InChI=1S/C39H64N8O11S.C29H50N6O9.C10H16N2O3S.CH4/c48-34(7-4-3-6-33-38-32(28-59-33)42-39(54)43-38)40-13-5-1-2-8-35(49)41-30-11-9-29(10-12-30)24-31-25-46(26-36(50)51)17-16-44(20-22-57-55)14-15-45(21-23-58-56)18-19-47(31)27-37(52)53;30-9-3-1-2-4-27(36)31-25-7-5-24(6-8-25)20-26-21-34(22-28(37)38)13-12-32(16-18-43-41)10-11-33(17-19-44-42)14-15-35(26)23-29(39)40;13-8(14)4-2-1-3-7-9-6(5-16-7)11-10(15)12-9;/h9-12,31-33,38,55-56H,1-8,13-28H2,(H,40,48)(H,41,49)(H,50,51)(H,52,53)(H2,42,43,54);5-8,26,41-42H,1-4,9-23,30H2,(H,31,36)(H,37,38)(H,39,40);6-7,9H,1-5H2,(H,13,14)(H2,11,12,15);1H4
• InChIKey: BFKHMARHRQBYRY-UHFFFAOYSA-N
• XLogP: 3.17
• TPSA: 525.84 Ų
• H-Bond Donors: 17
• H-Bond Acceptors: 29
• Rotatable Bonds: 47
• Heavy Atoms: 120
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1740.16
LogP ≤ 5	3.17
H-Bond Donors ≤ 5	17
H-Bond Acceptors ≤ 10	29

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[3-[[4-(6-aminohexanoylamino)phenyl]methyl]-4-(carboxymethyl)-7,10-bis(2-hydroperoxyethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetic acid;2-[4-(carboxymethyl)-7,10-bis(2-hydroperoxyethyl)-3-[[4-[6-[5-(2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl)pentanoylamino]hexanoylamino]phenyl]methyl]-1,4,7,10-tetrazacyclododec-1-yl]acetic acid;methane;5-(2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl)pentanoic acid?

The IUPAC name of 2-[3-[[4-(6-aminohexanoylamino)phenyl]methyl]-4-(carboxymethyl)-7,10-bis(2-hydroperoxyethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetic acid;2-[4-(carboxymethyl)-7,10-bis(2-hydroperoxyethyl)-3-[[4-[6-[5-(2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl)pentanoylamino]hexanoylamino]phenyl]methyl]-1,4,7,10-tetrazacyclododec-1-yl]acetic acid;methane;5-(2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl)pentanoic acid (CID 157332118) is 2-[3-[[4-(6-aminohexanoylamino)phenyl]methyl]-4-(carboxymethyl)-7,10-bis(2-hydroperoxyethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetic acid;2-[4-(carboxymethyl)-7,10-bis(2-hydroperoxyethyl)-3-[[4-[6-[5-(2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl)pentanoylamino]hexanoylamino]phenyl]methyl]-1,4,7,10-tetrazacyclododec-1-yl]acetic acid;methane;5-(2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl)pentanoic acid.

What is the SMILES notation for 2-[3-[[4-(6-aminohexanoylamino)phenyl]methyl]-4-(carboxymethyl)-7,10-bis(2-hydroperoxyethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetic acid;2-[4-(carboxymethyl)-7,10-bis(2-hydroperoxyethyl)-3-[[4-[6-[5-(2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl)pentanoylamino]hexanoylamino]phenyl]methyl]-1,4,7,10-tetrazacyclododec-1-yl]acetic acid;methane;5-(2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl)pentanoic acid?

The canonical SMILES for 2-[3-[[4-(6-aminohexanoylamino)phenyl]methyl]-4-(carboxymethyl)-7,10-bis(2-hydroperoxyethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetic acid;2-[4-(carboxymethyl)-7,10-bis(2-hydroperoxyethyl)-3-[[4-[6-[5-(2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl)pentanoylamino]hexanoylamino]phenyl]methyl]-1,4,7,10-tetrazacyclododec-1-yl]acetic acid;methane;5-(2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl)pentanoic acid is C.NCCCCCC(=O)Nc1ccc(CC2CN(CC(=O)O)CCN(CCOO)CCN(CCOO)CCN2CC(=O)O)cc1.O=C(O)CCCCC1SCC2NC(=O)NC21.O=C(O)CN1CCN(CCOO)CCN(CCOO)CCN(CC(=O)O)C(Cc2ccc(NC(=O)CCCCCNC(=O)CCCCC3SCC4NC(=O)NC43)cc2)C1.

What is the InChIKey of 2-[3-[[4-(6-aminohexanoylamino)phenyl]methyl]-4-(carboxymethyl)-7,10-bis(2-hydroperoxyethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetic acid;2-[4-(carboxymethyl)-7,10-bis(2-hydroperoxyethyl)-3-[[4-[6-[5-(2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl)pentanoylamino]hexanoylamino]phenyl]methyl]-1,4,7,10-tetrazacyclododec-1-yl]acetic acid;methane;5-(2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl)pentanoic acid?

The InChIKey is BFKHMARHRQBYRY-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H64N8O11S.C29H50N6O9.C10H16N2O3S.CH4/c48-34(7-4-3-6-33-38-32(28-59-33)42-39(54)43-38)40-13-5-1-2-8-35(49)41-30-11-9-29(10-12-30)24-31-25-46(26-36(50)51)17-16-44(20-22-57-55)14-15-45(21-23-58-56)18-19-47(31)27-37(52)53;30-9-3-1-2-4-27(36)31-25-7-5-24(6-8-25)20-26-21-34(22-28(37)38)13-12-32(16-18-43-41)10-11-33(17-19-44-42)14-15-35(26)23-29(39)40;13-8(14)4-2-1-3-7-9-6(5-16-7)11-10(15)12-9;/h9-12,31-33,38,55-56H,1-8,13-28H2,(H,40,48)(H,41,49)(H,50,51)(H,52,53)(H2,42,43,54);5-8,26,41-42H,1-4,9-23,30H2,(H,31,36)(H,37,38)(H,39,40);6-7,9H,1-5H2,(H,13,14)(H2,11,12,15);1H4.

What are the key properties of 2-[3-[[4-(6-aminohexanoylamino)phenyl]methyl]-4-(carboxymethyl)-7,10-bis(2-hydroperoxyethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetic acid;2-[4-(carboxymethyl)-7,10-bis(2-hydroperoxyethyl)-3-[[4-[6-[5-(2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl)pentanoylamino]hexanoylamino]phenyl]methyl]-1,4,7,10-tetrazacyclododec-1-yl]acetic acid;methane;5-(2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl)pentanoic acid?

2-[3-[[4-(6-aminohexanoylamino)phenyl]methyl]-4-(carboxymethyl)-7,10-bis(2-hydroperoxyethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetic acid;2-[4-(carboxymethyl)-7,10-bis(2-hydroperoxyethyl)-3-[[4-[6-[5-(2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl)pentanoylamino]hexanoylamino]phenyl]methyl]-1,4,7,10-tetrazacyclododec-1-yl]acetic acid;methane;5-(2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl)pentanoic acid has a molecular weight of 1740.16 g/mol, XLogP of 3.17, 47 rotatable bonds, 17 hydrogen bond donors, and 29 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[3-[[4-(6-aminohexanoylamino)phenyl]methyl]-4-(carboxymethyl)-7,10-bis(2-hydroperoxyethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetic acid;2-[4-(carboxymethyl)-7,10-bis(2-hydroperoxyethyl)-3-[[4-[6-[5-(2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl)pentanoylamino]hexanoylamino]phenyl]methyl]-1,4,7,10-tetrazacyclododec-1-yl]acetic acid;methane;5-(2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl)pentanoic acid is sourced from PubChem (CID 157332118), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).