2-[[4-[4-[2-[2-[[(4S)-5-[[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]-4-[[2-[4-(carboxymethyl)-7,10-dimethyl-1,4,7,10-tetrazacyclododec-1-yl]acetyl]amino]-5-oxopentanoyl]amino]butanoylamino]ethylamino]-4-oxobutoxy]-2,6-dimethylphenyl]sulfonylamino]-3-[[7-[(1H-imidazol-2-ylamino)methyl]-1-methyl-4-oxoquinoline-3-carbonyl]amino]propanoic acid;bis(2,2,2-trifluoroacetic acid)

C95H127F6N23O27S2 — CID 90803895

About 2-[[4-[4-[2-[2-[[(4S)-5-[[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]-4-[[2-[4-(carboxymethyl)-7,10-dimethyl-1,4,7,10-tetrazacyclododec-1-yl]acetyl]amino]-5-oxopentanoyl]amino]butanoylamino]ethylamino]-4-oxobutoxy]-2,6-dimethylphenyl]sulfonylamino]-3-[[7-[(1H-imidazol-2-ylamino)methyl]-1-methyl-4-oxoquinoline-3-carbonyl]amino]propanoic acid;bis(2,2,2-trifluoroacetic acid)

2-[[4-[4-[2-[2-[[(4S)-5-[[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]-4-[[2-[4-(carboxymethyl)-7,10-dimethyl-1,4,7,10-tetrazacyclododec-1-yl]acetyl]amino]-5-oxopentanoyl]amino]butanoylamino]ethylamino]-4-oxobutoxy]-2,6-dimethylphenyl]sulfonylamino]-3-[[7-[(1H-imidazol-2-ylamino)methyl]-1-methyl-4-oxoquinoline-3-carbonyl]amino]propanoic acid;bis(2,2,2-trifluoroacetic acid) (PubChem CID 90803895) has the molecular formula C95H127F6N23O27S2 and a molecular weight of 2201.32 g/mol. Its IUPAC name is 2-[[4-[4-[2-[2-[[(4S)-5-[[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]-4-[[2-[4-(carboxymethyl)-7,10-dimethyl-1,4,7,10-tetrazacyclododec-1-yl]acetyl]amino]-5-oxopentanoyl]amino]butanoylamino]ethylamino]-4-oxobutoxy]-2,6-dimethylphenyl]sulfonylamino]-3-[[7-[(1H-imidazol-2-ylamino)methyl]-1-methyl-4-oxoquinoline-3-carbonyl]amino]propanoic acid;bis(2,2,2-trifluoroacetic acid).

Molecular Properties

• Compound Name: 2-[[4-[4-[2-[2-[[(4S)-5-[[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]-4-[[2-[4-(carboxymethyl)-7,10-dimethyl-1,4,7,10-tetrazacyclododec-1-yl]acetyl]amino]-5-oxopentanoyl]amino]butanoylamino]ethylamino]-4-oxobutoxy]-2,6-dimethylphenyl]sulfonylamino]-3-[[7-[(1H-imidazol-2-ylamino)methyl]-1-methyl-4-oxoquinoline-3-carbonyl]amino]propanoic acid;bis(2,2,2-trifluoroacetic acid)
• PubChem CID: 90803895
• Molecular Formula: C95H127F6N23O27S2
• Molecular Weight: 2201.32 g/mol
• Exact Mass: 2199.86
• IUPAC Name: 2-[[4-[4-[2-[2-[[(4S)-5-[[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]-4-[[2-[4-(carboxymethyl)-7,10-dimethyl-1,4,7,10-tetrazacyclododec-1-yl]acetyl]amino]-5-oxopentanoyl]amino]butanoylamino]ethylamino]-4-oxobutoxy]-2,6-dimethylphenyl]sulfonylamino]-3-[[7-[(1H-imidazol-2-ylamino)methyl]-1-methyl-4-oxoquinoline-3-carbonyl]amino]propanoic acid;bis(2,2,2-trifluoroacetic acid)
• SMILES: CCC(NC(=O)CC[C@H](NC(=O)CN1CCN(C)CCN(C)CCN(CC(=O)O)CC1)C(=O)NC(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/C91H125N23O23S2.2C2HF3O2/c1-11-67(85(125)94-25-23-92-74(115)15-13-39-136-61-41-55(3)81(56(4)42-61)138(132,133)107-70(88(128)129)49-100-83(123)65-51-111(9)72-45-59(17-19-63(72)79(65)121)47-102-90-96-27-28-97-90)104-76(117)22-21-69(105-77(118)53-113-35-33-109(7)31-32-110(8)34-36-114(38-37-113)54-78(119)120)87(127)106-68(12-2)86(126)95-26-24-93-75(116)16-14-40-137-62-43-57(5)82(58(6)44-62)139(134,135)108-71(89(130)131)50-101-84(124)66-52-112(10)73-46-60(18-20-64(73)80(66)122)48-103-91-98-29-30-99-91;2*3-2(4,5)1(6)7/h17-20,27-30,41-46,51-52,67-71,107-108H,11-16,21-26,31-40,47-50,53-54H2,1-10H3,(H,92,115)(H,93,116)(H,94,125)(H,95,126)(H,100,123)(H,101,124)(H,104,117)(H,105,118)(H,106,127)(H,119,120)(H,128,129)(H,130,131)(H2,96,97,102)(H2,98,99,103);2*(H,6,7)/t67?,68?,69-,70?,71?;;/m0../s1
• InChIKey: CKTAPOKEHAFHCL-KVWAOWOXSA-N
• XLogP: 0.99
• TPSA: 697.58 Ų
• H-Bond Donors: 20
• H-Bond Acceptors: 32
• Rotatable Bonds: 51
• Heavy Atoms: 153
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2201.32
LogP ≤ 5	0.99
H-Bond Donors ≤ 5	20
H-Bond Acceptors ≤ 10	32

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[[4-[4-[2-[2-[[(4S)-5-[[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]-4-[[2-[4-(carboxymethyl)-7,10-dimethyl-1,4,7,10-tetrazacyclododec-1-yl]acetyl]amino]-5-oxopentanoyl]amino]butanoylamino]ethylamino]-4-oxobutoxy]-2,6-dimethylphenyl]sulfonylamino]-3-[[7-[(1H-imidazol-2-ylamino)methyl]-1-methyl-4-oxoquinoline-3-carbonyl]amino]propanoic acid;bis(2,2,2-trifluoroacetic acid)?

The IUPAC name of 2-[[4-[4-[2-[2-[[(4S)-5-[[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]-4-[[2-[4-(carboxymethyl)-7,10-dimethyl-1,4,7,10-tetrazacyclododec-1-yl]acetyl]amino]-5-oxopentanoyl]amino]butanoylamino]ethylamino]-4-oxobutoxy]-2,6-dimethylphenyl]sulfonylamino]-3-[[7-[(1H-imidazol-2-ylamino)methyl]-1-methyl-4-oxoquinoline-3-carbonyl]amino]propanoic acid;bis(2,2,2-trifluoroacetic acid) (CID 90803895) is 2-[[4-[4-[2-[2-[[(4S)-5-[[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]-4-[[2-[4-(carboxymethyl)-7,10-dimethyl-1,4,7,10-tetrazacyclododec-1-yl]acetyl]amino]-5-oxopentanoyl]amino]butanoylamino]ethylamino]-4-oxobutoxy]-2,6-dimethylphenyl]sulfonylamino]-3-[[7-[(1H-imidazol-2-ylamino)methyl]-1-methyl-4-oxoquinoline-3-carbonyl]amino]propanoic acid;bis(2,2,2-trifluoroacetic acid).

What is the SMILES notation for 2-[[4-[4-[2-[2-[[(4S)-5-[[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]-4-[[2-[4-(carboxymethyl)-7,10-dimethyl-1,4,7,10-tetrazacyclododec-1-yl]acetyl]amino]-5-oxopentanoyl]amino]butanoylamino]ethylamino]-4-oxobutoxy]-2,6-dimethylphenyl]sulfonylamino]-3-[[7-[(1H-imidazol-2-ylamino)methyl]-1-methyl-4-oxoquinoline-3-carbonyl]amino]propanoic acid;bis(2,2,2-trifluoroacetic acid)?

The canonical SMILES for 2-[[4-[4-[2-[2-[[(4S)-5-[[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]-4-[[2-[4-(carboxymethyl)-7,10-dimethyl-1,4,7,10-tetrazacyclododec-1-yl]acetyl]amino]-5-oxopentanoyl]amino]butanoylamino]ethylamino]-4-oxobutoxy]-2,6-dimethylphenyl]sulfonylamino]-3-[[7-[(1H-imidazol-2-ylamino)methyl]-1-methyl-4-oxoquinoline-3-carbonyl]amino]propanoic acid;bis(2,2,2-trifluoroacetic acid) is CCC(NC(=O)CC[C@H](NC(=O)CN1CCN(C)CCN(C)CCN(CC(=O)O)CC1)C(=O)NC(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 2-[[4-[4-[2-[2-[[(4S)-5-[[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]-4-[[2-[4-(carboxymethyl)-7,10-dimethyl-1,4,7,10-tetrazacyclododec-1-yl]acetyl]amino]-5-oxopentanoyl]amino]butanoylamino]ethylamino]-4-oxobutoxy]-2,6-dimethylphenyl]sulfonylamino]-3-[[7-[(1H-imidazol-2-ylamino)methyl]-1-methyl-4-oxoquinoline-3-carbonyl]amino]propanoic acid;bis(2,2,2-trifluoroacetic acid)?

The InChIKey is CKTAPOKEHAFHCL-KVWAOWOXSA-N. The full InChI is InChI=1S/C91H125N23O23S2.2C2HF3O2/c1-11-67(85(125)94-25-23-92-74(115)15-13-39-136-61-41-55(3)81(56(4)42-61)138(132,133)107-70(88(128)129)49-100-83(123)65-51-111(9)72-45-59(17-19-63(72)79(65)121)47-102-90-96-27-28-97-90)104-76(117)22-21-69(105-77(118)53-113-35-33-109(7)31-32-110(8)34-36-114(38-37-113)54-78(119)120)87(127)106-68(12-2)86(126)95-26-24-93-75(116)16-14-40-137-62-43-57(5)82(58(6)44-62)139(134,135)108-71(89(130)131)50-101-84(124)66-52-112(10)73-46-60(18-20-64(73)80(66)122)48-103-91-98-29-30-99-91;2*3-2(4,5)1(6)7/h17-20,27-30,41-46,51-52,67-71,107-108H,11-16,21-26,31-40,47-50,53-54H2,1-10H3,(H,92,115)(H,93,116)(H,94,125)(H,95,126)(H,100,123)(H,101,124)(H,104,117)(H,105,118)(H,106,127)(H,119,120)(H,128,129)(H,130,131)(H2,96,97,102)(H2,98,99,103);2*(H,6,7)/t67?,68?,69-,70?,71?;;/m0../s1.

What are the key properties of 2-[[4-[4-[2-[2-[[(4S)-5-[[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]-4-[[2-[4-(carboxymethyl)-7,10-dimethyl-1,4,7,10-tetrazacyclododec-1-yl]acetyl]amino]-5-oxopentanoyl]amino]butanoylamino]ethylamino]-4-oxobutoxy]-2,6-dimethylphenyl]sulfonylamino]-3-[[7-[(1H-imidazol-2-ylamino)methyl]-1-methyl-4-oxoquinoline-3-carbonyl]amino]propanoic acid;bis(2,2,2-trifluoroacetic acid)?

2-[[4-[4-[2-[2-[[(4S)-5-[[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]-4-[[2-[4-(carboxymethyl)-7,10-dimethyl-1,4,7,10-tetrazacyclododec-1-yl]acetyl]amino]-5-oxopentanoyl]amino]butanoylamino]ethylamino]-4-oxobutoxy]-2,6-dimethylphenyl]sulfonylamino]-3-[[7-[(1H-imidazol-2-ylamino)methyl]-1-methyl-4-oxoquinoline-3-carbonyl]amino]propanoic acid;bis(2,2,2-trifluoroacetic acid) has a molecular weight of 2201.32 g/mol, XLogP of 0.99, 51 rotatable bonds, 20 hydrogen bond donors, and 32 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[4-[4-[2-[2-[[(4S)-5-[[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]-4-[[2-[4-(carboxymethyl)-7,10-dimethyl-1,4,7,10-tetrazacyclododec-1-yl]acetyl]amino]-5-oxopentanoyl]amino]butanoylamino]ethylamino]-4-oxobutoxy]-2,6-dimethylphenyl]sulfonylamino]-3-[[7-[(1H-imidazol-2-ylamino)methyl]-1-methyl-4-oxoquinoline-3-carbonyl]amino]propanoic acid;bis(2,2,2-trifluoroacetic acid) is sourced from PubChem (CID 90803895), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).