(2S)-2-[[2,6-dimethyl-4-[4-oxo-4-[[(4R,6R)-7-sulfo-4-(sulfomethyl)-6-[[2-[4,7,10-tris[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-1,4,7,10-tetrazacyclododec-1-yl]acetyl]amino]heptyl]amino]butoxy]phenyl]sulfonylamino]-3-[[1-methyl-4-oxo-7-[[(1-tritylimidazol-2-yl)amino]methyl]-2,3-dihydroquinoline-2-carbonyl]amino]propanoic acid

C85H118N12O21S3 — CID 87708637

About (2S)-2-[[2,6-dimethyl-4-[4-oxo-4-[[(4R,6R)-7-sulfo-4-(sulfomethyl)-6-[[2-[4,7,10-tris[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-1,4,7,10-tetrazacyclododec-1-yl]acetyl]amino]heptyl]amino]butoxy]phenyl]sulfonylamino]-3-[[1-methyl-4-oxo-7-[[(1-tritylimidazol-2-yl)amino]methyl]-2,3-dihydroquinoline-2-carbonyl]amino]propanoic acid

(2S)-2-[[2,6-dimethyl-4-[4-oxo-4-[[(4R,6R)-7-sulfo-4-(sulfomethyl)-6-[[2-[4,7,10-tris[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-1,4,7,10-tetrazacyclododec-1-yl]acetyl]amino]heptyl]amino]butoxy]phenyl]sulfonylamino]-3-[[1-methyl-4-oxo-7-[[(1-tritylimidazol-2-yl)amino]methyl]-2,3-dihydroquinoline-2-carbonyl]amino]propanoic acid (PubChem CID 87708637) has the molecular formula C85H118N12O21S3 and a molecular weight of 1740.14 g/mol. Its IUPAC name is (2S)-2-[[2,6-dimethyl-4-[4-oxo-4-[[(4R,6R)-7-sulfo-4-(sulfomethyl)-6-[[2-[4,7,10-tris[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-1,4,7,10-tetrazacyclododec-1-yl]acetyl]amino]heptyl]amino]butoxy]phenyl]sulfonylamino]-3-[[1-methyl-4-oxo-7-[[(1-tritylimidazol-2-yl)amino]methyl]-2,3-dihydroquinoline-2-carbonyl]amino]propanoic acid.

Molecular Properties

• Compound Name: (2S)-2-[[2,6-dimethyl-4-[4-oxo-4-[[(4R,6R)-7-sulfo-4-(sulfomethyl)-6-[[2-[4,7,10-tris[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-1,4,7,10-tetrazacyclododec-1-yl]acetyl]amino]heptyl]amino]butoxy]phenyl]sulfonylamino]-3-[[1-methyl-4-oxo-7-[[(1-tritylimidazol-2-yl)amino]methyl]-2,3-dihydroquinoline-2-carbonyl]amino]propanoic acid
• PubChem CID: 87708637
• Molecular Formula: C85H118N12O21S3
• Molecular Weight: 1740.14 g/mol
• Exact Mass: 1738.77
• IUPAC Name: (2S)-2-[[2,6-dimethyl-4-[4-oxo-4-[[(4R,6R)-7-sulfo-4-(sulfomethyl)-6-[[2-[4,7,10-tris[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-1,4,7,10-tetrazacyclododec-1-yl]acetyl]amino]heptyl]amino]butoxy]phenyl]sulfonylamino]-3-[[1-methyl-4-oxo-7-[[(1-tritylimidazol-2-yl)amino]methyl]-2,3-dihydroquinoline-2-carbonyl]amino]propanoic acid
• SMILES: Cc1cc(OCCCC(=O)NCCC[C@H](C[C@H](CS(=O)(=O)O)NC(=O)CN2CCN(CC(=O)OC(C)(C)C)CCN(CC(=O)OC(C)(C)C)CCN(CC(=O)OC(C)(C)C)CC2)CS(=O)(=O)O)cc(C)c1S(=O)(=O)N[C@@H](CNC(=O)C1CC(=O)c2ccc(CNc3nccn3C(c3ccccc3)(c3ccccc3)c3ccccc3)cc2N1C)C(=O)O
• InChI: InChI=1S/C85H118N12O21S3/c1-59-46-67(47-60(2)78(59)121(113,114)91-69(80(105)106)52-88-79(104)71-50-72(98)68-33-32-61(49-70(68)92(71)12)51-89-81-87-35-36-97(81)85(63-25-16-13-17-26-63,64-27-18-14-19-28-64)65-29-20-15-21-30-65)115-45-23-31-73(99)86-34-22-24-62(57-119(107,108)109)48-66(58-120(110,111)112)90-74(100)53-93-37-39-94(54-75(101)116-82(3,4)5)41-43-96(56-77(103)118-84(9,10)11)44-42-95(40-38-93)55-76(102)117-83(6,7)8/h13-21,25-30,32-33,35-36,46-47,49,62,66,69,71,91H,22-24,31,34,37-45,48,50-58H2,1-12H3,(H,86,99)(H,87,89)(H,88,104)(H,90,100)(H,105,106)(H,107,108,109)(H,110,111,112)/t62-,66-,69+,71?/m1/s1
• InChIKey: XCQWATQMQWJMDP-DYRKLURFSA-N
• XLogP: 6.46
• TPSA: 430.76 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 26
• Rotatable Bonds: 38
• Heavy Atoms: 121
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1740.14
LogP ≤ 5	6.46
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	26

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}, {'alert_name': 'triphenyl_methyl-silyl', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[2,6-dimethyl-4-[4-oxo-4-[[(4R,6R)-7-sulfo-4-(sulfomethyl)-6-[[2-[4,7,10-tris[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-1,4,7,10-tetrazacyclododec-1-yl]acetyl]amino]heptyl]amino]butoxy]phenyl]sulfonylamino]-3-[[1-methyl-4-oxo-7-[[(1-tritylimidazol-2-yl)amino]methyl]-2,3-dihydroquinoline-2-carbonyl]amino]propanoic acid?

The IUPAC name of (2S)-2-[[2,6-dimethyl-4-[4-oxo-4-[[(4R,6R)-7-sulfo-4-(sulfomethyl)-6-[[2-[4,7,10-tris[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-1,4,7,10-tetrazacyclododec-1-yl]acetyl]amino]heptyl]amino]butoxy]phenyl]sulfonylamino]-3-[[1-methyl-4-oxo-7-[[(1-tritylimidazol-2-yl)amino]methyl]-2,3-dihydroquinoline-2-carbonyl]amino]propanoic acid (CID 87708637) is (2S)-2-[[2,6-dimethyl-4-[4-oxo-4-[[(4R,6R)-7-sulfo-4-(sulfomethyl)-6-[[2-[4,7,10-tris[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-1,4,7,10-tetrazacyclododec-1-yl]acetyl]amino]heptyl]amino]butoxy]phenyl]sulfonylamino]-3-[[1-methyl-4-oxo-7-[[(1-tritylimidazol-2-yl)amino]methyl]-2,3-dihydroquinoline-2-carbonyl]amino]propanoic acid.

What is the SMILES notation for (2S)-2-[[2,6-dimethyl-4-[4-oxo-4-[[(4R,6R)-7-sulfo-4-(sulfomethyl)-6-[[2-[4,7,10-tris[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-1,4,7,10-tetrazacyclododec-1-yl]acetyl]amino]heptyl]amino]butoxy]phenyl]sulfonylamino]-3-[[1-methyl-4-oxo-7-[[(1-tritylimidazol-2-yl)amino]methyl]-2,3-dihydroquinoline-2-carbonyl]amino]propanoic acid?

The canonical SMILES for (2S)-2-[[2,6-dimethyl-4-[4-oxo-4-[[(4R,6R)-7-sulfo-4-(sulfomethyl)-6-[[2-[4,7,10-tris[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-1,4,7,10-tetrazacyclododec-1-yl]acetyl]amino]heptyl]amino]butoxy]phenyl]sulfonylamino]-3-[[1-methyl-4-oxo-7-[[(1-tritylimidazol-2-yl)amino]methyl]-2,3-dihydroquinoline-2-carbonyl]amino]propanoic acid is Cc1cc(OCCCC(=O)NCCC[C@H](C[C@H](CS(=O)(=O)O)NC(=O)CN2CCN(CC(=O)OC(C)(C)C)CCN(CC(=O)OC(C)(C)C)CCN(CC(=O)OC(C)(C)C)CC2)CS(=O)(=O)O)cc(C)c1S(=O)(=O)N[C@@H](CNC(=O)C1CC(=O)c2ccc(CNc3nccn3C(c3ccccc3)(c3ccccc3)c3ccccc3)cc2N1C)C(=O)O.

What is the InChIKey of (2S)-2-[[2,6-dimethyl-4-[4-oxo-4-[[(4R,6R)-7-sulfo-4-(sulfomethyl)-6-[[2-[4,7,10-tris[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-1,4,7,10-tetrazacyclododec-1-yl]acetyl]amino]heptyl]amino]butoxy]phenyl]sulfonylamino]-3-[[1-methyl-4-oxo-7-[[(1-tritylimidazol-2-yl)amino]methyl]-2,3-dihydroquinoline-2-carbonyl]amino]propanoic acid?

The InChIKey is XCQWATQMQWJMDP-DYRKLURFSA-N. The full InChI is InChI=1S/C85H118N12O21S3/c1-59-46-67(47-60(2)78(59)121(113,114)91-69(80(105)106)52-88-79(104)71-50-72(98)68-33-32-61(49-70(68)92(71)12)51-89-81-87-35-36-97(81)85(63-25-16-13-17-26-63,64-27-18-14-19-28-64)65-29-20-15-21-30-65)115-45-23-31-73(99)86-34-22-24-62(57-119(107,108)109)48-66(58-120(110,111)112)90-74(100)53-93-37-39-94(54-75(101)116-82(3,4)5)41-43-96(56-77(103)118-84(9,10)11)44-42-95(40-38-93)55-76(102)117-83(6,7)8/h13-21,25-30,32-33,35-36,46-47,49,62,66,69,71,91H,22-24,31,34,37-45,48,50-58H2,1-12H3,(H,86,99)(H,87,89)(H,88,104)(H,90,100)(H,105,106)(H,107,108,109)(H,110,111,112)/t62-,66-,69+,71?/m1/s1.

What are the key properties of (2S)-2-[[2,6-dimethyl-4-[4-oxo-4-[[(4R,6R)-7-sulfo-4-(sulfomethyl)-6-[[2-[4,7,10-tris[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-1,4,7,10-tetrazacyclododec-1-yl]acetyl]amino]heptyl]amino]butoxy]phenyl]sulfonylamino]-3-[[1-methyl-4-oxo-7-[[(1-tritylimidazol-2-yl)amino]methyl]-2,3-dihydroquinoline-2-carbonyl]amino]propanoic acid?

(2S)-2-[[2,6-dimethyl-4-[4-oxo-4-[[(4R,6R)-7-sulfo-4-(sulfomethyl)-6-[[2-[4,7,10-tris[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-1,4,7,10-tetrazacyclododec-1-yl]acetyl]amino]heptyl]amino]butoxy]phenyl]sulfonylamino]-3-[[1-methyl-4-oxo-7-[[(1-tritylimidazol-2-yl)amino]methyl]-2,3-dihydroquinoline-2-carbonyl]amino]propanoic acid has a molecular weight of 1740.14 g/mol, XLogP of 6.46, 38 rotatable bonds, 8 hydrogen bond donors, and 26 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-[[2,6-dimethyl-4-[4-oxo-4-[[(4R,6R)-7-sulfo-4-(sulfomethyl)-6-[[2-[4,7,10-tris[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-1,4,7,10-tetrazacyclododec-1-yl]acetyl]amino]heptyl]amino]butoxy]phenyl]sulfonylamino]-3-[[1-methyl-4-oxo-7-[[(1-tritylimidazol-2-yl)amino]methyl]-2,3-dihydroquinoline-2-carbonyl]amino]propanoic acid is sourced from PubChem (CID 87708637), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).