[1-[2-[4-[4-[[1-carboxy-2-[[7-[(1H-imidazol-2-ylamino)methyl]-1-methyl-4-oxoquinoline-3-carbonyl]amino]ethyl]sulfamoyl]-3,5-dimethylphenoxy]butanoylamino]ethylamino]-1-oxobutan-2-yl]-[4-[[1-[2-[4-[4-[[1-carboxy-2-[[7-[(1H-imidazol-2-ylamino)methyl]-1-methyl-4-oxoquinoline-3-carbonyl]amino]ethyl]sulfamoyl]-3,5-dimethylphenoxy]butanoylamino]ethylamino]-1-oxobutan-2-yl]amino]-1-[[2-[4-(carboxymethyl)-7,10-dimethyl-1,4,7,10-tetrazacyclododec-1-yl]acetyl]amino]-4-oxobutyl]-oxoazanium;bis(2,2,2-trifluoroacetic acid)

C94H126F6N23O27S2+ — CID 90936054

About [1-[2-[4-[4-[[1-carboxy-2-[[7-[(1H-imidazol-2-ylamino)methyl]-1-methyl-4-oxoquinoline-3-carbonyl]amino]ethyl]sulfamoyl]-3,5-dimethylphenoxy]butanoylamino]ethylamino]-1-oxobutan-2-yl]-[4-[[1-[2-[4-[4-[[1-carboxy-2-[[7-[(1H-imidazol-2-ylamino)methyl]-1-methyl-4-oxoquinoline-3-carbonyl]amino]ethyl]sulfamoyl]-3,5-dimethylphenoxy]butanoylamino]ethylamino]-1-oxobutan-2-yl]amino]-1-[[2-[4-(carboxymethyl)-7,10-dimethyl-1,4,7,10-tetrazacyclododec-1-yl]acetyl]amino]-4-oxobutyl]-oxoazanium;bis(2,2,2-trifluoroacetic acid)

[1-[2-[4-[4-[[1-carboxy-2-[[7-[(1H-imidazol-2-ylamino)methyl]-1-methyl-4-oxoquinoline-3-carbonyl]amino]ethyl]sulfamoyl]-3,5-dimethylphenoxy]butanoylamino]ethylamino]-1-oxobutan-2-yl]-[4-[[1-[2-[4-[4-[[1-carboxy-2-[[7-[(1H-imidazol-2-ylamino)methyl]-1-methyl-4-oxoquinoline-3-carbonyl]amino]ethyl]sulfamoyl]-3,5-dimethylphenoxy]butanoylamino]ethylamino]-1-oxobutan-2-yl]amino]-1-[[2-[4-(carboxymethyl)-7,10-dimethyl-1,4,7,10-tetrazacyclododec-1-yl]acetyl]amino]-4-oxobutyl]-oxoazanium;bis(2,2,2-trifluoroacetic acid) (PubChem CID 90936054) has the molecular formula C94H126F6N23O27S2+ and a molecular weight of 2188.30 g/mol. Its IUPAC name is [1-[2-[4-[4-[[1-carboxy-2-[[7-[(1H-imidazol-2-ylamino)methyl]-1-methyl-4-oxoquinoline-3-carbonyl]amino]ethyl]sulfamoyl]-3,5-dimethylphenoxy]butanoylamino]ethylamino]-1-oxobutan-2-yl]-[4-[[1-[2-[4-[4-[[1-carboxy-2-[[7-[(1H-imidazol-2-ylamino)methyl]-1-methyl-4-oxoquinoline-3-carbonyl]amino]ethyl]sulfamoyl]-3,5-dimethylphenoxy]butanoylamino]ethylamino]-1-oxobutan-2-yl]amino]-1-[[2-[4-(carboxymethyl)-7,10-dimethyl-1,4,7,10-tetrazacyclododec-1-yl]acetyl]amino]-4-oxobutyl]-oxoazanium;bis(2,2,2-trifluoroacetic acid).

Molecular Properties

• Compound Name: [1-[2-[4-[4-[[1-carboxy-2-[[7-[(1H-imidazol-2-ylamino)methyl]-1-methyl-4-oxoquinoline-3-carbonyl]amino]ethyl]sulfamoyl]-3,5-dimethylphenoxy]butanoylamino]ethylamino]-1-oxobutan-2-yl]-[4-[[1-[2-[4-[4-[[1-carboxy-2-[[7-[(1H-imidazol-2-ylamino)methyl]-1-methyl-4-oxoquinoline-3-carbonyl]amino]ethyl]sulfamoyl]-3,5-dimethylphenoxy]butanoylamino]ethylamino]-1-oxobutan-2-yl]amino]-1-[[2-[4-(carboxymethyl)-7,10-dimethyl-1,4,7,10-tetrazacyclododec-1-yl]acetyl]amino]-4-oxobutyl]-oxoazanium;bis(2,2,2-trifluoroacetic acid)
• PubChem CID: 90936054
• Molecular Formula: C94H126F6N23O27S2+
• Molecular Weight: 2188.30 g/mol
• Exact Mass: 2186.85
• IUPAC Name: [1-[2-[4-[4-[[1-carboxy-2-[[7-[(1H-imidazol-2-ylamino)methyl]-1-methyl-4-oxoquinoline-3-carbonyl]amino]ethyl]sulfamoyl]-3,5-dimethylphenoxy]butanoylamino]ethylamino]-1-oxobutan-2-yl]-[4-[[1-[2-[4-[4-[[1-carboxy-2-[[7-[(1H-imidazol-2-ylamino)methyl]-1-methyl-4-oxoquinoline-3-carbonyl]amino]ethyl]sulfamoyl]-3,5-dimethylphenoxy]butanoylamino]ethylamino]-1-oxobutan-2-yl]amino]-1-[[2-[4-(carboxymethyl)-7,10-dimethyl-1,4,7,10-tetrazacyclododec-1-yl]acetyl]amino]-4-oxobutyl]-oxoazanium;bis(2,2,2-trifluoroacetic acid)
• SMILES: CCC(NC(=O)CCC(NC(=O)CN1CCN(C)CCN(C)CCN(CC(=O)O)CC1)[N+](=O)C(CC)C(=O)NCCNC(=O)CCCOc1cc(C)c(S(=O)(=O)NC(CNC(=O)c2cn(C)c3cc(CNc4ncc[nH]4)ccc3c2=O)C(=O)O)c(C)c1)C(=O)NCCNC(=O)CCCOc1cc(C)c(S(=O)(=O)NC(CNC(=O)c2cn(C)c3cc(CNc4ncc[nH]4)ccc3c2=O)C(=O)O)c(C)c1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
• InChI: InChI=1S/C90H123N23O23S2.2C2HF3O2/c1-11-67(85(124)93-25-23-91-74(114)15-13-39-135-61-41-55(3)81(56(4)42-61)137(131,132)105-68(87(126)127)49-99-83(122)65-51-109(9)71-45-59(17-19-63(71)79(65)120)47-101-89-95-27-28-96-89)103-76(116)22-21-73(104-77(117)53-111-35-33-107(7)31-32-108(8)34-36-112(38-37-111)54-78(118)119)113(130)70(12-2)86(125)94-26-24-92-75(115)16-14-40-136-62-43-57(5)82(58(6)44-62)138(133,134)106-69(88(128)129)50-100-84(123)66-52-110(10)72-46-60(18-20-64(72)80(66)121)48-102-90-97-29-30-98-90;2*3-2(4,5)1(6)7/h17-20,27-30,41-46,51-52,67-70,73,105-106H,11-16,21-26,31-40,47-50,53-54H2,1-10H3,(H14-,91,92,93,94,95,96,97,98,99,100,101,102,103,104,114,115,116,117,118,119,122,123,124,125,126,127,128,129);2*(H,6,7)/p+1
• InChIKey: VIXGLDGERFAWEB-UHFFFAOYSA-O
• XLogP: 1.61
• TPSA: 688.56 Ų
• H-Bond Donors: 19
• H-Bond Acceptors: 32
• Rotatable Bonds: 51
• Heavy Atoms: 152
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2188.30
LogP ≤ 5	1.61
H-Bond Donors ≤ 5	19
H-Bond Acceptors ≤ 10	32

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [1-[2-[4-[4-[[1-carboxy-2-[[7-[(1H-imidazol-2-ylamino)methyl]-1-methyl-4-oxoquinoline-3-carbonyl]amino]ethyl]sulfamoyl]-3,5-dimethylphenoxy]butanoylamino]ethylamino]-1-oxobutan-2-yl]-[4-[[1-[2-[4-[4-[[1-carboxy-2-[[7-[(1H-imidazol-2-ylamino)methyl]-1-methyl-4-oxoquinoline-3-carbonyl]amino]ethyl]sulfamoyl]-3,5-dimethylphenoxy]butanoylamino]ethylamino]-1-oxobutan-2-yl]amino]-1-[[2-[4-(carboxymethyl)-7,10-dimethyl-1,4,7,10-tetrazacyclododec-1-yl]acetyl]amino]-4-oxobutyl]-oxoazanium;bis(2,2,2-trifluoroacetic acid)?

The IUPAC name of [1-[2-[4-[4-[[1-carboxy-2-[[7-[(1H-imidazol-2-ylamino)methyl]-1-methyl-4-oxoquinoline-3-carbonyl]amino]ethyl]sulfamoyl]-3,5-dimethylphenoxy]butanoylamino]ethylamino]-1-oxobutan-2-yl]-[4-[[1-[2-[4-[4-[[1-carboxy-2-[[7-[(1H-imidazol-2-ylamino)methyl]-1-methyl-4-oxoquinoline-3-carbonyl]amino]ethyl]sulfamoyl]-3,5-dimethylphenoxy]butanoylamino]ethylamino]-1-oxobutan-2-yl]amino]-1-[[2-[4-(carboxymethyl)-7,10-dimethyl-1,4,7,10-tetrazacyclododec-1-yl]acetyl]amino]-4-oxobutyl]-oxoazanium;bis(2,2,2-trifluoroacetic acid) (CID 90936054) is [1-[2-[4-[4-[[1-carboxy-2-[[7-[(1H-imidazol-2-ylamino)methyl]-1-methyl-4-oxoquinoline-3-carbonyl]amino]ethyl]sulfamoyl]-3,5-dimethylphenoxy]butanoylamino]ethylamino]-1-oxobutan-2-yl]-[4-[[1-[2-[4-[4-[[1-carboxy-2-[[7-[(1H-imidazol-2-ylamino)methyl]-1-methyl-4-oxoquinoline-3-carbonyl]amino]ethyl]sulfamoyl]-3,5-dimethylphenoxy]butanoylamino]ethylamino]-1-oxobutan-2-yl]amino]-1-[[2-[4-(carboxymethyl)-7,10-dimethyl-1,4,7,10-tetrazacyclododec-1-yl]acetyl]amino]-4-oxobutyl]-oxoazanium;bis(2,2,2-trifluoroacetic acid).

What is the SMILES notation for [1-[2-[4-[4-[[1-carboxy-2-[[7-[(1H-imidazol-2-ylamino)methyl]-1-methyl-4-oxoquinoline-3-carbonyl]amino]ethyl]sulfamoyl]-3,5-dimethylphenoxy]butanoylamino]ethylamino]-1-oxobutan-2-yl]-[4-[[1-[2-[4-[4-[[1-carboxy-2-[[7-[(1H-imidazol-2-ylamino)methyl]-1-methyl-4-oxoquinoline-3-carbonyl]amino]ethyl]sulfamoyl]-3,5-dimethylphenoxy]butanoylamino]ethylamino]-1-oxobutan-2-yl]amino]-1-[[2-[4-(carboxymethyl)-7,10-dimethyl-1,4,7,10-tetrazacyclododec-1-yl]acetyl]amino]-4-oxobutyl]-oxoazanium;bis(2,2,2-trifluoroacetic acid)?

The canonical SMILES for [1-[2-[4-[4-[[1-carboxy-2-[[7-[(1H-imidazol-2-ylamino)methyl]-1-methyl-4-oxoquinoline-3-carbonyl]amino]ethyl]sulfamoyl]-3,5-dimethylphenoxy]butanoylamino]ethylamino]-1-oxobutan-2-yl]-[4-[[1-[2-[4-[4-[[1-carboxy-2-[[7-[(1H-imidazol-2-ylamino)methyl]-1-methyl-4-oxoquinoline-3-carbonyl]amino]ethyl]sulfamoyl]-3,5-dimethylphenoxy]butanoylamino]ethylamino]-1-oxobutan-2-yl]amino]-1-[[2-[4-(carboxymethyl)-7,10-dimethyl-1,4,7,10-tetrazacyclododec-1-yl]acetyl]amino]-4-oxobutyl]-oxoazanium;bis(2,2,2-trifluoroacetic acid) is CCC(NC(=O)CCC(NC(=O)CN1CCN(C)CCN(C)CCN(CC(=O)O)CC1)[N+](=O)C(CC)C(=O)NCCNC(=O)CCCOc1cc(C)c(S(=O)(=O)NC(CNC(=O)c2cn(C)c3cc(CNc4ncc[nH]4)ccc3c2=O)C(=O)O)c(C)c1)C(=O)NCCNC(=O)CCCOc1cc(C)c(S(=O)(=O)NC(CNC(=O)c2cn(C)c3cc(CNc4ncc[nH]4)ccc3c2=O)C(=O)O)c(C)c1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.

What is the InChIKey of [1-[2-[4-[4-[[1-carboxy-2-[[7-[(1H-imidazol-2-ylamino)methyl]-1-methyl-4-oxoquinoline-3-carbonyl]amino]ethyl]sulfamoyl]-3,5-dimethylphenoxy]butanoylamino]ethylamino]-1-oxobutan-2-yl]-[4-[[1-[2-[4-[4-[[1-carboxy-2-[[7-[(1H-imidazol-2-ylamino)methyl]-1-methyl-4-oxoquinoline-3-carbonyl]amino]ethyl]sulfamoyl]-3,5-dimethylphenoxy]butanoylamino]ethylamino]-1-oxobutan-2-yl]amino]-1-[[2-[4-(carboxymethyl)-7,10-dimethyl-1,4,7,10-tetrazacyclododec-1-yl]acetyl]amino]-4-oxobutyl]-oxoazanium;bis(2,2,2-trifluoroacetic acid)?

The InChIKey is VIXGLDGERFAWEB-UHFFFAOYSA-O. The full InChI is InChI=1S/C90H123N23O23S2.2C2HF3O2/c1-11-67(85(124)93-25-23-91-74(114)15-13-39-135-61-41-55(3)81(56(4)42-61)137(131,132)105-68(87(126)127)49-99-83(122)65-51-109(9)71-45-59(17-19-63(71)79(65)120)47-101-89-95-27-28-96-89)103-76(116)22-21-73(104-77(117)53-111-35-33-107(7)31-32-108(8)34-36-112(38-37-111)54-78(118)119)113(130)70(12-2)86(125)94-26-24-92-75(115)16-14-40-136-62-43-57(5)82(58(6)44-62)138(133,134)106-69(88(128)129)50-100-84(123)66-52-110(10)72-46-60(18-20-64(72)80(66)121)48-102-90-97-29-30-98-90;2*3-2(4,5)1(6)7/h17-20,27-30,41-46,51-52,67-70,73,105-106H,11-16,21-26,31-40,47-50,53-54H2,1-10H3,(H14-,91,92,93,94,95,96,97,98,99,100,101,102,103,104,114,115,116,117,118,119,122,123,124,125,126,127,128,129);2*(H,6,7)/p+1.

What are the key properties of [1-[2-[4-[4-[[1-carboxy-2-[[7-[(1H-imidazol-2-ylamino)methyl]-1-methyl-4-oxoquinoline-3-carbonyl]amino]ethyl]sulfamoyl]-3,5-dimethylphenoxy]butanoylamino]ethylamino]-1-oxobutan-2-yl]-[4-[[1-[2-[4-[4-[[1-carboxy-2-[[7-[(1H-imidazol-2-ylamino)methyl]-1-methyl-4-oxoquinoline-3-carbonyl]amino]ethyl]sulfamoyl]-3,5-dimethylphenoxy]butanoylamino]ethylamino]-1-oxobutan-2-yl]amino]-1-[[2-[4-(carboxymethyl)-7,10-dimethyl-1,4,7,10-tetrazacyclododec-1-yl]acetyl]amino]-4-oxobutyl]-oxoazanium;bis(2,2,2-trifluoroacetic acid)?

[1-[2-[4-[4-[[1-carboxy-2-[[7-[(1H-imidazol-2-ylamino)methyl]-1-methyl-4-oxoquinoline-3-carbonyl]amino]ethyl]sulfamoyl]-3,5-dimethylphenoxy]butanoylamino]ethylamino]-1-oxobutan-2-yl]-[4-[[1-[2-[4-[4-[[1-carboxy-2-[[7-[(1H-imidazol-2-ylamino)methyl]-1-methyl-4-oxoquinoline-3-carbonyl]amino]ethyl]sulfamoyl]-3,5-dimethylphenoxy]butanoylamino]ethylamino]-1-oxobutan-2-yl]amino]-1-[[2-[4-(carboxymethyl)-7,10-dimethyl-1,4,7,10-tetrazacyclododec-1-yl]acetyl]amino]-4-oxobutyl]-oxoazanium;bis(2,2,2-trifluoroacetic acid) has a molecular weight of 2188.30 g/mol, XLogP of 1.61, 51 rotatable bonds, 19 hydrogen bond donors, and 32 hydrogen bond acceptors.

Where does this data come from?

All data for [1-[2-[4-[4-[[1-carboxy-2-[[7-[(1H-imidazol-2-ylamino)methyl]-1-methyl-4-oxoquinoline-3-carbonyl]amino]ethyl]sulfamoyl]-3,5-dimethylphenoxy]butanoylamino]ethylamino]-1-oxobutan-2-yl]-[4-[[1-[2-[4-[4-[[1-carboxy-2-[[7-[(1H-imidazol-2-ylamino)methyl]-1-methyl-4-oxoquinoline-3-carbonyl]amino]ethyl]sulfamoyl]-3,5-dimethylphenoxy]butanoylamino]ethylamino]-1-oxobutan-2-yl]amino]-1-[[2-[4-(carboxymethyl)-7,10-dimethyl-1,4,7,10-tetrazacyclododec-1-yl]acetyl]amino]-4-oxobutyl]-oxoazanium;bis(2,2,2-trifluoroacetic acid) is sourced from PubChem (CID 90936054), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).