2-[4-(carboxymethyl)-7,10-bis(2-hydroperoxyethyl)-3-[[4-[[2-[(2-methoxy-2-oxoethyl)-[5-(2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl)pentanoyl]amino]acetyl]amino]phenyl]methyl]-1,4,7,10-tetrazacyclododec-1-yl]acetic acid;2-[4-(carboxymethyl)-3-[[4-[[2-[carboxymethyl-[5-(2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl)pentanoyl]amino]acetyl]amino]phenyl]methyl]-7,10-bis(2-hydroperoxyethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetic acid;2-[(2-methoxy-2-oxoethyl)-[5-(2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl)pentanoyl]amino]acetic acid;2-[2-oxopropyl-(2,2,2-trifluoroacetyl)amino]acetic acid

C97H149F3N20O36S3 — CID 54120501

About 2-[4-(carboxymethyl)-7,10-bis(2-hydroperoxyethyl)-3-[[4-[[2-[(2-methoxy-2-oxoethyl)-[5-(2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl)pentanoyl]amino]acetyl]amino]phenyl]methyl]-1,4,7,10-tetrazacyclododec-1-yl]acetic acid;2-[4-(carboxymethyl)-3-[[4-[[2-[carboxymethyl-[5-(2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl)pentanoyl]amino]acetyl]amino]phenyl]methyl]-7,10-bis(2-hydroperoxyethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetic acid;2-[(2-methoxy-2-oxoethyl)-[5-(2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl)pentanoyl]amino]acetic acid;2-[2-oxopropyl-(2,2,2-trifluoroacetyl)amino]acetic acid

2-[4-(carboxymethyl)-7,10-bis(2-hydroperoxyethyl)-3-[[4-[[2-[(2-methoxy-2-oxoethyl)-[5-(2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl)pentanoyl]amino]acetyl]amino]phenyl]methyl]-1,4,7,10-tetrazacyclododec-1-yl]acetic acid;2-[4-(carboxymethyl)-3-[[4-[[2-[carboxymethyl-[5-(2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl)pentanoyl]amino]acetyl]amino]phenyl]methyl]-7,10-bis(2-hydroperoxyethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetic acid;2-[(2-methoxy-2-oxoethyl)-[5-(2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl)pentanoyl]amino]acetic acid;2-[2-oxopropyl-(2,2,2-trifluoroacetyl)amino]acetic acid (PubChem CID 54120501) has the molecular formula C97H149F3N20O36S3 and a molecular weight of 2324.56 g/mol. Its IUPAC name is 2-[4-(carboxymethyl)-7,10-bis(2-hydroperoxyethyl)-3-[[4-[[2-[(2-methoxy-2-oxoethyl)-[5-(2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl)pentanoyl]amino]acetyl]amino]phenyl]methyl]-1,4,7,10-tetrazacyclododec-1-yl]acetic acid;2-[4-(carboxymethyl)-3-[[4-[[2-[carboxymethyl-[5-(2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl)pentanoyl]amino]acetyl]amino]phenyl]methyl]-7,10-bis(2-hydroperoxyethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetic acid;2-[(2-methoxy-2-oxoethyl)-[5-(2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl)pentanoyl]amino]acetic acid;2-[2-oxopropyl-(2,2,2-trifluoroacetyl)amino]acetic acid.

Molecular Properties

• Compound Name: 2-[4-(carboxymethyl)-7,10-bis(2-hydroperoxyethyl)-3-[[4-[[2-[(2-methoxy-2-oxoethyl)-[5-(2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl)pentanoyl]amino]acetyl]amino]phenyl]methyl]-1,4,7,10-tetrazacyclododec-1-yl]acetic acid;2-[4-(carboxymethyl)-3-[[4-[[2-[carboxymethyl-[5-(2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl)pentanoyl]amino]acetyl]amino]phenyl]methyl]-7,10-bis(2-hydroperoxyethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetic acid;2-[(2-methoxy-2-oxoethyl)-[5-(2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl)pentanoyl]amino]acetic acid;2-[2-oxopropyl-(2,2,2-trifluoroacetyl)amino]acetic acid
• PubChem CID: 54120501
• Molecular Formula: C97H149F3N20O36S3
• Molecular Weight: 2324.56 g/mol
• Exact Mass: 2322.96
• IUPAC Name: 2-[4-(carboxymethyl)-7,10-bis(2-hydroperoxyethyl)-3-[[4-[[2-[(2-methoxy-2-oxoethyl)-[5-(2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl)pentanoyl]amino]acetyl]amino]phenyl]methyl]-1,4,7,10-tetrazacyclododec-1-yl]acetic acid;2-[4-(carboxymethyl)-3-[[4-[[2-[carboxymethyl-[5-(2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl)pentanoyl]amino]acetyl]amino]phenyl]methyl]-7,10-bis(2-hydroperoxyethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetic acid;2-[(2-methoxy-2-oxoethyl)-[5-(2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl)pentanoyl]amino]acetic acid;2-[2-oxopropyl-(2,2,2-trifluoroacetyl)amino]acetic acid
• SMILES: CC(=O)CN(CC(=O)O)C(=O)C(F)(F)F.COC(=O)CN(CC(=O)Nc1ccc(CC2CN(CC(=O)O)CCN(CCOO)CCN(CCOO)CCN2CC(=O)O)cc1)C(=O)CCCCC1SCC2NC(=O)NC21.COC(=O)CN(CC(=O)O)C(=O)CCCCC1SCC2NC(=O)NC21.O=C(O)CN1CCN(CCOO)CCN(CCOO)CCN(CC(=O)O)C(Cc2ccc(NC(=O)CN(CC(=O)O)C(=O)CCCCC3SCC4NC(=O)NC43)cc2)C1
• InChI: InChI=1S/C38H60N8O13S.C37H58N8O13S.C15H23N3O6S.C7H8F3NO4/c1-57-36(53)25-46(33(48)5-3-2-4-31-37-30(26-60-31)40-38(54)41-37)22-32(47)39-28-8-6-27(7-9-28)20-29-21-44(23-34(49)50)13-12-42(16-18-58-55)10-11-43(17-19-59-56)14-15-45(29)24-35(51)52;46-31(21-45(24-35(52)53)32(47)4-2-1-3-30-36-29(25-59-30)39-37(54)40-36)38-27-7-5-26(6-8-27)19-28-20-43(22-33(48)49)12-11-41(15-17-57-55)9-10-42(16-18-58-56)13-14-44(28)23-34(50)51;1-24-13(22)7-18(6-12(20)21)11(19)5-3-2-4-10-14-9(8-25-10)16-15(23)17-14;1-4(12)2-11(3-5(13)14)6(15)7(8,9)10/h6-9,29-31,37,55-56H,2-5,10-26H2,1H3,(H,39,47)(H,49,50)(H,51,52)(H2,40,41,54);5-8,28-30,36,55-56H,1-4,9-25H2,(H,38,46)(H,48,49)(H,50,51)(H,52,53)(H2,39,40,54);9-10,14H,2-8H2,1H3,(H,20,21)(H2,16,17,23);2-3H2,1H3,(H,13,14)
• InChIKey: NNJBUJLJZLIJEE-UHFFFAOYSA-N
• XLogP: -0.97
• TPSA: 737.36 Ų
• H-Bond Donors: 19
• H-Bond Acceptors: 40
• Rotatable Bonds: 57
• Heavy Atoms: 159
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2324.56
LogP ≤ 5	-0.97
H-Bond Donors ≤ 5	19
H-Bond Acceptors ≤ 10	40

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-[4-(carboxymethyl)-7,10-bis(2-hydroperoxyethyl)-3-[[4-[[2-[(2-methoxy-2-oxoethyl)-[5-(2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl)pentanoyl]amino]acetyl]amino]phenyl]methyl]-1,4,7,10-tetrazacyclododec-1-yl]acetic acid;2-[4-(carboxymethyl)-3-[[4-[[2-[carboxymethyl-[5-(2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl)pentanoyl]amino]acetyl]amino]phenyl]methyl]-7,10-bis(2-hydroperoxyethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetic acid;2-[(2-methoxy-2-oxoethyl)-[5-(2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl)pentanoyl]amino]acetic acid;2-[2-oxopropyl-(2,2,2-trifluoroacetyl)amino]acetic acid?

The IUPAC name of 2-[4-(carboxymethyl)-7,10-bis(2-hydroperoxyethyl)-3-[[4-[[2-[(2-methoxy-2-oxoethyl)-[5-(2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl)pentanoyl]amino]acetyl]amino]phenyl]methyl]-1,4,7,10-tetrazacyclododec-1-yl]acetic acid;2-[4-(carboxymethyl)-3-[[4-[[2-[carboxymethyl-[5-(2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl)pentanoyl]amino]acetyl]amino]phenyl]methyl]-7,10-bis(2-hydroperoxyethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetic acid;2-[(2-methoxy-2-oxoethyl)-[5-(2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl)pentanoyl]amino]acetic acid;2-[2-oxopropyl-(2,2,2-trifluoroacetyl)amino]acetic acid (CID 54120501) is 2-[4-(carboxymethyl)-7,10-bis(2-hydroperoxyethyl)-3-[[4-[[2-[(2-methoxy-2-oxoethyl)-[5-(2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl)pentanoyl]amino]acetyl]amino]phenyl]methyl]-1,4,7,10-tetrazacyclododec-1-yl]acetic acid;2-[4-(carboxymethyl)-3-[[4-[[2-[carboxymethyl-[5-(2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl)pentanoyl]amino]acetyl]amino]phenyl]methyl]-7,10-bis(2-hydroperoxyethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetic acid;2-[(2-methoxy-2-oxoethyl)-[5-(2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl)pentanoyl]amino]acetic acid;2-[2-oxopropyl-(2,2,2-trifluoroacetyl)amino]acetic acid.

What is the SMILES notation for 2-[4-(carboxymethyl)-7,10-bis(2-hydroperoxyethyl)-3-[[4-[[2-[(2-methoxy-2-oxoethyl)-[5-(2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl)pentanoyl]amino]acetyl]amino]phenyl]methyl]-1,4,7,10-tetrazacyclododec-1-yl]acetic acid;2-[4-(carboxymethyl)-3-[[4-[[2-[carboxymethyl-[5-(2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl)pentanoyl]amino]acetyl]amino]phenyl]methyl]-7,10-bis(2-hydroperoxyethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetic acid;2-[(2-methoxy-2-oxoethyl)-[5-(2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl)pentanoyl]amino]acetic acid;2-[2-oxopropyl-(2,2,2-trifluoroacetyl)amino]acetic acid?

The canonical SMILES for 2-[4-(carboxymethyl)-7,10-bis(2-hydroperoxyethyl)-3-[[4-[[2-[(2-methoxy-2-oxoethyl)-[5-(2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl)pentanoyl]amino]acetyl]amino]phenyl]methyl]-1,4,7,10-tetrazacyclododec-1-yl]acetic acid;2-[4-(carboxymethyl)-3-[[4-[[2-[carboxymethyl-[5-(2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl)pentanoyl]amino]acetyl]amino]phenyl]methyl]-7,10-bis(2-hydroperoxyethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetic acid;2-[(2-methoxy-2-oxoethyl)-[5-(2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl)pentanoyl]amino]acetic acid;2-[2-oxopropyl-(2,2,2-trifluoroacetyl)amino]acetic acid is CC(=O)CN(CC(=O)O)C(=O)C(F)(F)F.COC(=O)CN(CC(=O)Nc1ccc(CC2CN(CC(=O)O)CCN(CCOO)CCN(CCOO)CCN2CC(=O)O)cc1)C(=O)CCCCC1SCC2NC(=O)NC21.COC(=O)CN(CC(=O)O)C(=O)CCCCC1SCC2NC(=O)NC21.O=C(O)CN1CCN(CCOO)CCN(CCOO)CCN(CC(=O)O)C(Cc2ccc(NC(=O)CN(CC(=O)O)C(=O)CCCCC3SCC4NC(=O)NC43)cc2)C1.

What is the InChIKey of 2-[4-(carboxymethyl)-7,10-bis(2-hydroperoxyethyl)-3-[[4-[[2-[(2-methoxy-2-oxoethyl)-[5-(2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl)pentanoyl]amino]acetyl]amino]phenyl]methyl]-1,4,7,10-tetrazacyclododec-1-yl]acetic acid;2-[4-(carboxymethyl)-3-[[4-[[2-[carboxymethyl-[5-(2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl)pentanoyl]amino]acetyl]amino]phenyl]methyl]-7,10-bis(2-hydroperoxyethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetic acid;2-[(2-methoxy-2-oxoethyl)-[5-(2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl)pentanoyl]amino]acetic acid;2-[2-oxopropyl-(2,2,2-trifluoroacetyl)amino]acetic acid?

The InChIKey is NNJBUJLJZLIJEE-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H60N8O13S.C37H58N8O13S.C15H23N3O6S.C7H8F3NO4/c1-57-36(53)25-46(33(48)5-3-2-4-31-37-30(26-60-31)40-38(54)41-37)22-32(47)39-28-8-6-27(7-9-28)20-29-21-44(23-34(49)50)13-12-42(16-18-58-55)10-11-43(17-19-59-56)14-15-45(29)24-35(51)52;46-31(21-45(24-35(52)53)32(47)4-2-1-3-30-36-29(25-59-30)39-37(54)40-36)38-27-7-5-26(6-8-27)19-28-20-43(22-33(48)49)12-11-41(15-17-57-55)9-10-42(16-18-58-56)13-14-44(28)23-34(50)51;1-24-13(22)7-18(6-12(20)21)11(19)5-3-2-4-10-14-9(8-25-10)16-15(23)17-14;1-4(12)2-11(3-5(13)14)6(15)7(8,9)10/h6-9,29-31,37,55-56H,2-5,10-26H2,1H3,(H,39,47)(H,49,50)(H,51,52)(H2,40,41,54);5-8,28-30,36,55-56H,1-4,9-25H2,(H,38,46)(H,48,49)(H,50,51)(H,52,53)(H2,39,40,54);9-10,14H,2-8H2,1H3,(H,20,21)(H2,16,17,23);2-3H2,1H3,(H,13,14).

What are the key properties of 2-[4-(carboxymethyl)-7,10-bis(2-hydroperoxyethyl)-3-[[4-[[2-[(2-methoxy-2-oxoethyl)-[5-(2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl)pentanoyl]amino]acetyl]amino]phenyl]methyl]-1,4,7,10-tetrazacyclododec-1-yl]acetic acid;2-[4-(carboxymethyl)-3-[[4-[[2-[carboxymethyl-[5-(2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl)pentanoyl]amino]acetyl]amino]phenyl]methyl]-7,10-bis(2-hydroperoxyethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetic acid;2-[(2-methoxy-2-oxoethyl)-[5-(2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl)pentanoyl]amino]acetic acid;2-[2-oxopropyl-(2,2,2-trifluoroacetyl)amino]acetic acid?

2-[4-(carboxymethyl)-7,10-bis(2-hydroperoxyethyl)-3-[[4-[[2-[(2-methoxy-2-oxoethyl)-[5-(2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl)pentanoyl]amino]acetyl]amino]phenyl]methyl]-1,4,7,10-tetrazacyclododec-1-yl]acetic acid;2-[4-(carboxymethyl)-3-[[4-[[2-[carboxymethyl-[5-(2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl)pentanoyl]amino]acetyl]amino]phenyl]methyl]-7,10-bis(2-hydroperoxyethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetic acid;2-[(2-methoxy-2-oxoethyl)-[5-(2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl)pentanoyl]amino]acetic acid;2-[2-oxopropyl-(2,2,2-trifluoroacetyl)amino]acetic acid has a molecular weight of 2324.56 g/mol, XLogP of -0.97, 57 rotatable bonds, 19 hydrogen bond donors, and 40 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-(carboxymethyl)-7,10-bis(2-hydroperoxyethyl)-3-[[4-[[2-[(2-methoxy-2-oxoethyl)-[5-(2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl)pentanoyl]amino]acetyl]amino]phenyl]methyl]-1,4,7,10-tetrazacyclododec-1-yl]acetic acid;2-[4-(carboxymethyl)-3-[[4-[[2-[carboxymethyl-[5-(2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl)pentanoyl]amino]acetyl]amino]phenyl]methyl]-7,10-bis(2-hydroperoxyethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetic acid;2-[(2-methoxy-2-oxoethyl)-[5-(2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl)pentanoyl]amino]acetic acid;2-[2-oxopropyl-(2,2,2-trifluoroacetyl)amino]acetic acid is sourced from PubChem (CID 54120501), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).