3-[[7-[(1H-imidazol-2-ylamino)methyl]-1-[3-[[2-[4-(2-methoxy-2-oxoethyl)-7,10-bis(2-methylperoxyethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetyl]amino]propyl]-4-oxoquinoline-3-carbonyl]amino]-2-[(2,4,6-trimethylphenyl)sulfonylamino]propanoic acid

C48H71N11O13S — CID 23556289

About 3-[[7-[(1H-imidazol-2-ylamino)methyl]-1-[3-[[2-[4-(2-methoxy-2-oxoethyl)-7,10-bis(2-methylperoxyethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetyl]amino]propyl]-4-oxoquinoline-3-carbonyl]amino]-2-[(2,4,6-trimethylphenyl)sulfonylamino]propanoic acid

3-[[7-[(1H-imidazol-2-ylamino)methyl]-1-[3-[[2-[4-(2-methoxy-2-oxoethyl)-7,10-bis(2-methylperoxyethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetyl]amino]propyl]-4-oxoquinoline-3-carbonyl]amino]-2-[(2,4,6-trimethylphenyl)sulfonylamino]propanoic acid (PubChem CID 23556289) has the molecular formula C48H71N11O13S and a molecular weight of 1042.23 g/mol. Its IUPAC name is 3-[[7-[(1H-imidazol-2-ylamino)methyl]-1-[3-[[2-[4-(2-methoxy-2-oxoethyl)-7,10-bis(2-methylperoxyethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetyl]amino]propyl]-4-oxoquinoline-3-carbonyl]amino]-2-[(2,4,6-trimethylphenyl)sulfonylamino]propanoic acid.

Molecular Properties

• Compound Name: 3-[[7-[(1H-imidazol-2-ylamino)methyl]-1-[3-[[2-[4-(2-methoxy-2-oxoethyl)-7,10-bis(2-methylperoxyethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetyl]amino]propyl]-4-oxoquinoline-3-carbonyl]amino]-2-[(2,4,6-trimethylphenyl)sulfonylamino]propanoic acid
• PubChem CID: 23556289
• Molecular Formula: C48H71N11O13S
• Molecular Weight: 1042.23 g/mol
• Exact Mass: 1041.50
• IUPAC Name: 3-[[7-[(1H-imidazol-2-ylamino)methyl]-1-[3-[[2-[4-(2-methoxy-2-oxoethyl)-7,10-bis(2-methylperoxyethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetyl]amino]propyl]-4-oxoquinoline-3-carbonyl]amino]-2-[(2,4,6-trimethylphenyl)sulfonylamino]propanoic acid
• SMILES: COOCCN1CCN(CCOOC)CCN(CC(=O)OC)CCN(CC(=O)NCCCn2cc(C(=O)NCC(NS(=O)(=O)c3c(C)cc(C)cc3C)C(=O)O)c(=O)c3ccc(CNc4ncc[nH]4)cc32)CC1
• InChI: InChI=1S/C48H71N11O13S/c1-34-26-35(2)45(36(3)27-34)73(66,67)54-40(47(64)65)30-52-46(63)39-31-59(41-28-37(8-9-38(41)44(39)62)29-53-48-50-11-12-51-48)13-7-10-49-42(60)32-57-18-16-55(22-24-71-69-5)14-15-56(23-25-72-70-6)17-19-58(21-20-57)33-43(61)68-4/h8-9,11-12,26-28,31,40,54H,7,10,13-25,29-30,32-33H2,1-6H3,(H,49,60)(H,52,63)(H,64,65)(H2,50,51,53)
• InChIKey: JGKHQKAJJRGXQO-UHFFFAOYSA-N
• XLogP: 0.48
• TPSA: 280.56 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 19
• Rotatable Bonds: 26
• Heavy Atoms: 73
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1042.23
LogP ≤ 5	0.48
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	19

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', '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 3-[[7-[(1H-imidazol-2-ylamino)methyl]-1-[3-[[2-[4-(2-methoxy-2-oxoethyl)-7,10-bis(2-methylperoxyethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetyl]amino]propyl]-4-oxoquinoline-3-carbonyl]amino]-2-[(2,4,6-trimethylphenyl)sulfonylamino]propanoic acid?

The IUPAC name of 3-[[7-[(1H-imidazol-2-ylamino)methyl]-1-[3-[[2-[4-(2-methoxy-2-oxoethyl)-7,10-bis(2-methylperoxyethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetyl]amino]propyl]-4-oxoquinoline-3-carbonyl]amino]-2-[(2,4,6-trimethylphenyl)sulfonylamino]propanoic acid (CID 23556289) is 3-[[7-[(1H-imidazol-2-ylamino)methyl]-1-[3-[[2-[4-(2-methoxy-2-oxoethyl)-7,10-bis(2-methylperoxyethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetyl]amino]propyl]-4-oxoquinoline-3-carbonyl]amino]-2-[(2,4,6-trimethylphenyl)sulfonylamino]propanoic acid.

What is the SMILES notation for 3-[[7-[(1H-imidazol-2-ylamino)methyl]-1-[3-[[2-[4-(2-methoxy-2-oxoethyl)-7,10-bis(2-methylperoxyethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetyl]amino]propyl]-4-oxoquinoline-3-carbonyl]amino]-2-[(2,4,6-trimethylphenyl)sulfonylamino]propanoic acid?

The canonical SMILES for 3-[[7-[(1H-imidazol-2-ylamino)methyl]-1-[3-[[2-[4-(2-methoxy-2-oxoethyl)-7,10-bis(2-methylperoxyethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetyl]amino]propyl]-4-oxoquinoline-3-carbonyl]amino]-2-[(2,4,6-trimethylphenyl)sulfonylamino]propanoic acid is COOCCN1CCN(CCOOC)CCN(CC(=O)OC)CCN(CC(=O)NCCCn2cc(C(=O)NCC(NS(=O)(=O)c3c(C)cc(C)cc3C)C(=O)O)c(=O)c3ccc(CNc4ncc[nH]4)cc32)CC1.

What is the InChIKey of 3-[[7-[(1H-imidazol-2-ylamino)methyl]-1-[3-[[2-[4-(2-methoxy-2-oxoethyl)-7,10-bis(2-methylperoxyethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetyl]amino]propyl]-4-oxoquinoline-3-carbonyl]amino]-2-[(2,4,6-trimethylphenyl)sulfonylamino]propanoic acid?

The InChIKey is JGKHQKAJJRGXQO-UHFFFAOYSA-N. The full InChI is InChI=1S/C48H71N11O13S/c1-34-26-35(2)45(36(3)27-34)73(66,67)54-40(47(64)65)30-52-46(63)39-31-59(41-28-37(8-9-38(41)44(39)62)29-53-48-50-11-12-51-48)13-7-10-49-42(60)32-57-18-16-55(22-24-71-69-5)14-15-56(23-25-72-70-6)17-19-58(21-20-57)33-43(61)68-4/h8-9,11-12,26-28,31,40,54H,7,10,13-25,29-30,32-33H2,1-6H3,(H,49,60)(H,52,63)(H,64,65)(H2,50,51,53).

What are the key properties of 3-[[7-[(1H-imidazol-2-ylamino)methyl]-1-[3-[[2-[4-(2-methoxy-2-oxoethyl)-7,10-bis(2-methylperoxyethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetyl]amino]propyl]-4-oxoquinoline-3-carbonyl]amino]-2-[(2,4,6-trimethylphenyl)sulfonylamino]propanoic acid?

3-[[7-[(1H-imidazol-2-ylamino)methyl]-1-[3-[[2-[4-(2-methoxy-2-oxoethyl)-7,10-bis(2-methylperoxyethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetyl]amino]propyl]-4-oxoquinoline-3-carbonyl]amino]-2-[(2,4,6-trimethylphenyl)sulfonylamino]propanoic acid has a molecular weight of 1042.23 g/mol, XLogP of 0.48, 26 rotatable bonds, 6 hydrogen bond donors, and 19 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[[7-[(1H-imidazol-2-ylamino)methyl]-1-[3-[[2-[4-(2-methoxy-2-oxoethyl)-7,10-bis(2-methylperoxyethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetyl]amino]propyl]-4-oxoquinoline-3-carbonyl]amino]-2-[(2,4,6-trimethylphenyl)sulfonylamino]propanoic acid is sourced from PubChem (CID 23556289), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).