(2R)-2-[[(2S)-5-[2-[4-[4-[[(2S)-3-[[7-[(1H-imidazol-2-ylamino)methyl]-1-methyl-4-oxo-2,3-dihydroquinoline-2-carbonyl]amino]-1-methoxy-1-oxopropan-2-yl]sulfamoyl]-3,5-dimethylphenoxy]butanoylamino]ethyl-[(2R)-1-sulfopropan-2-yl]amino]-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxopentanoyl]amino]-3-[2-[4-[4-[[(2S)-1-methoxy-3-[[1-methyl-4-oxo-7-[[(1-tritylimidazol-2-yl)amino]methyl]-2,3-dihydroquinoline-2-carbonyl]amino]-1-oxopropan-2-yl]sulfamoyl]-3,5-dimethylphenoxy]butanoylamino]ethylamino]-3-oxopropane-1-sulfonic acid

C101H126N18O27S4 — CID 87708447

About (2R)-2-[[(2S)-5-[2-[4-[4-[[(2S)-3-[[7-[(1H-imidazol-2-ylamino)methyl]-1-methyl-4-oxo-2,3-dihydroquinoline-2-carbonyl]amino]-1-methoxy-1-oxopropan-2-yl]sulfamoyl]-3,5-dimethylphenoxy]butanoylamino]ethyl-[(2R)-1-sulfopropan-2-yl]amino]-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxopentanoyl]amino]-3-[2-[4-[4-[[(2S)-1-methoxy-3-[[1-methyl-4-oxo-7-[[(1-tritylimidazol-2-yl)amino]methyl]-2,3-dihydroquinoline-2-carbonyl]amino]-1-oxopropan-2-yl]sulfamoyl]-3,5-dimethylphenoxy]butanoylamino]ethylamino]-3-oxopropane-1-sulfonic acid

(2R)-2-[[(2S)-5-[2-[4-[4-[[(2S)-3-[[7-[(1H-imidazol-2-ylamino)methyl]-1-methyl-4-oxo-2,3-dihydroquinoline-2-carbonyl]amino]-1-methoxy-1-oxopropan-2-yl]sulfamoyl]-3,5-dimethylphenoxy]butanoylamino]ethyl-[(2R)-1-sulfopropan-2-yl]amino]-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxopentanoyl]amino]-3-[2-[4-[4-[[(2S)-1-methoxy-3-[[1-methyl-4-oxo-7-[[(1-tritylimidazol-2-yl)amino]methyl]-2,3-dihydroquinoline-2-carbonyl]amino]-1-oxopropan-2-yl]sulfamoyl]-3,5-dimethylphenoxy]butanoylamino]ethylamino]-3-oxopropane-1-sulfonic acid (PubChem CID 87708447) has the molecular formula C101H126N18O27S4 and a molecular weight of 2152.49 g/mol. Its IUPAC name is (2R)-2-[[(2S)-5-[2-[4-[4-[[(2S)-3-[[7-[(1H-imidazol-2-ylamino)methyl]-1-methyl-4-oxo-2,3-dihydroquinoline-2-carbonyl]amino]-1-methoxy-1-oxopropan-2-yl]sulfamoyl]-3,5-dimethylphenoxy]butanoylamino]ethyl-[(2R)-1-sulfopropan-2-yl]amino]-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxopentanoyl]amino]-3-[2-[4-[4-[[(2S)-1-methoxy-3-[[1-methyl-4-oxo-7-[[(1-tritylimidazol-2-yl)amino]methyl]-2,3-dihydroquinoline-2-carbonyl]amino]-1-oxopropan-2-yl]sulfamoyl]-3,5-dimethylphenoxy]butanoylamino]ethylamino]-3-oxopropane-1-sulfonic acid.

Molecular Properties

• Compound Name: (2R)-2-[[(2S)-5-[2-[4-[4-[[(2S)-3-[[7-[(1H-imidazol-2-ylamino)methyl]-1-methyl-4-oxo-2,3-dihydroquinoline-2-carbonyl]amino]-1-methoxy-1-oxopropan-2-yl]sulfamoyl]-3,5-dimethylphenoxy]butanoylamino]ethyl-[(2R)-1-sulfopropan-2-yl]amino]-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxopentanoyl]amino]-3-[2-[4-[4-[[(2S)-1-methoxy-3-[[1-methyl-4-oxo-7-[[(1-tritylimidazol-2-yl)amino]methyl]-2,3-dihydroquinoline-2-carbonyl]amino]-1-oxopropan-2-yl]sulfamoyl]-3,5-dimethylphenoxy]butanoylamino]ethylamino]-3-oxopropane-1-sulfonic acid
• PubChem CID: 87708447
• Molecular Formula: C101H126N18O27S4
• Molecular Weight: 2152.49 g/mol
• Exact Mass: 2150.79
• IUPAC Name: (2R)-2-[[(2S)-5-[2-[4-[4-[[(2S)-3-[[7-[(1H-imidazol-2-ylamino)methyl]-1-methyl-4-oxo-2,3-dihydroquinoline-2-carbonyl]amino]-1-methoxy-1-oxopropan-2-yl]sulfamoyl]-3,5-dimethylphenoxy]butanoylamino]ethyl-[(2R)-1-sulfopropan-2-yl]amino]-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxopentanoyl]amino]-3-[2-[4-[4-[[(2S)-1-methoxy-3-[[1-methyl-4-oxo-7-[[(1-tritylimidazol-2-yl)amino]methyl]-2,3-dihydroquinoline-2-carbonyl]amino]-1-oxopropan-2-yl]sulfamoyl]-3,5-dimethylphenoxy]butanoylamino]ethylamino]-3-oxopropane-1-sulfonic acid
• SMILES: COC(=O)[C@H](CNC(=O)C1CC(=O)c2ccc(CNc3ncc[nH]3)cc2N1C)NS(=O)(=O)c1c(C)cc(OCCCC(=O)NCCN(C(=O)CC[C@H](NC(=O)OC(C)(C)C)C(=O)N[C@@H](CS(=O)(=O)O)C(=O)NCCNC(=O)CCCOc2cc(C)c(S(=O)(=O)N[C@@H](CNC(=O)C3CC(=O)c4ccc(CNc5nccn5C(c5ccccc5)(c5ccccc5)c5ccccc5)cc4N3C)C(=O)OC)c(C)c2)[C@H](C)CS(=O)(=O)O)cc1C
• InChI: InChI=1S/C101H126N18O27S4/c1-62-48-72(49-63(2)89(62)149(138,139)115-78(96(130)143-12)59-109-94(128)83-55-85(121)75-35-33-68(53-81(75)117(83)10)57-111-98-107-43-45-119(98)101(69-24-16-13-17-25-69,70-26-18-14-19-27-70)71-28-20-15-21-29-71)144-46-22-30-86(122)102-38-39-104-91(125)79(61-148(135,136)137)112-92(126)76(113-99(131)146-100(6,7)8)36-37-88(124)118(66(5)60-147(132,133)134)44-42-103-87(123)31-23-47-145-73-50-64(3)90(65(4)51-73)150(140,141)114-77(95(129)142-11)58-108-93(127)82-54-84(120)74-34-32-67(52-80(74)116(82)9)56-110-97-105-40-41-106-97/h13-21,24-29,32-35,40-41,43,45,48-53,66,76-79,82-83,114-115H,22-23,30-31,36-39,42,44,46-47,54-61H2,1-12H3,(H,102,122)(H,103,123)(H,104,125)(H,107,111)(H,108,127)(H,109,128)(H,112,126)(H,113,131)(H2,105,106,110)(H,132,133,134)(H,135,136,137)/t66-,76+,77+,78+,79+,82?,83?/m1/s1
• InChIKey: LKIZDFBAMNELRR-DJXDARSQSA-N
• XLogP: 5.48
• TPSA: 616.56 Ų
• H-Bond Donors: 14
• H-Bond Acceptors: 32
• Rotatable Bonds: 52
• Heavy Atoms: 150
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2152.49
LogP ≤ 5	5.48
H-Bond Donors ≤ 5	14
H-Bond Acceptors ≤ 10	32

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 (2R)-2-[[(2S)-5-[2-[4-[4-[[(2S)-3-[[7-[(1H-imidazol-2-ylamino)methyl]-1-methyl-4-oxo-2,3-dihydroquinoline-2-carbonyl]amino]-1-methoxy-1-oxopropan-2-yl]sulfamoyl]-3,5-dimethylphenoxy]butanoylamino]ethyl-[(2R)-1-sulfopropan-2-yl]amino]-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxopentanoyl]amino]-3-[2-[4-[4-[[(2S)-1-methoxy-3-[[1-methyl-4-oxo-7-[[(1-tritylimidazol-2-yl)amino]methyl]-2,3-dihydroquinoline-2-carbonyl]amino]-1-oxopropan-2-yl]sulfamoyl]-3,5-dimethylphenoxy]butanoylamino]ethylamino]-3-oxopropane-1-sulfonic acid?

The IUPAC name of (2R)-2-[[(2S)-5-[2-[4-[4-[[(2S)-3-[[7-[(1H-imidazol-2-ylamino)methyl]-1-methyl-4-oxo-2,3-dihydroquinoline-2-carbonyl]amino]-1-methoxy-1-oxopropan-2-yl]sulfamoyl]-3,5-dimethylphenoxy]butanoylamino]ethyl-[(2R)-1-sulfopropan-2-yl]amino]-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxopentanoyl]amino]-3-[2-[4-[4-[[(2S)-1-methoxy-3-[[1-methyl-4-oxo-7-[[(1-tritylimidazol-2-yl)amino]methyl]-2,3-dihydroquinoline-2-carbonyl]amino]-1-oxopropan-2-yl]sulfamoyl]-3,5-dimethylphenoxy]butanoylamino]ethylamino]-3-oxopropane-1-sulfonic acid (CID 87708447) is (2R)-2-[[(2S)-5-[2-[4-[4-[[(2S)-3-[[7-[(1H-imidazol-2-ylamino)methyl]-1-methyl-4-oxo-2,3-dihydroquinoline-2-carbonyl]amino]-1-methoxy-1-oxopropan-2-yl]sulfamoyl]-3,5-dimethylphenoxy]butanoylamino]ethyl-[(2R)-1-sulfopropan-2-yl]amino]-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxopentanoyl]amino]-3-[2-[4-[4-[[(2S)-1-methoxy-3-[[1-methyl-4-oxo-7-[[(1-tritylimidazol-2-yl)amino]methyl]-2,3-dihydroquinoline-2-carbonyl]amino]-1-oxopropan-2-yl]sulfamoyl]-3,5-dimethylphenoxy]butanoylamino]ethylamino]-3-oxopropane-1-sulfonic acid.

What is the SMILES notation for (2R)-2-[[(2S)-5-[2-[4-[4-[[(2S)-3-[[7-[(1H-imidazol-2-ylamino)methyl]-1-methyl-4-oxo-2,3-dihydroquinoline-2-carbonyl]amino]-1-methoxy-1-oxopropan-2-yl]sulfamoyl]-3,5-dimethylphenoxy]butanoylamino]ethyl-[(2R)-1-sulfopropan-2-yl]amino]-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxopentanoyl]amino]-3-[2-[4-[4-[[(2S)-1-methoxy-3-[[1-methyl-4-oxo-7-[[(1-tritylimidazol-2-yl)amino]methyl]-2,3-dihydroquinoline-2-carbonyl]amino]-1-oxopropan-2-yl]sulfamoyl]-3,5-dimethylphenoxy]butanoylamino]ethylamino]-3-oxopropane-1-sulfonic acid?

The canonical SMILES for (2R)-2-[[(2S)-5-[2-[4-[4-[[(2S)-3-[[7-[(1H-imidazol-2-ylamino)methyl]-1-methyl-4-oxo-2,3-dihydroquinoline-2-carbonyl]amino]-1-methoxy-1-oxopropan-2-yl]sulfamoyl]-3,5-dimethylphenoxy]butanoylamino]ethyl-[(2R)-1-sulfopropan-2-yl]amino]-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxopentanoyl]amino]-3-[2-[4-[4-[[(2S)-1-methoxy-3-[[1-methyl-4-oxo-7-[[(1-tritylimidazol-2-yl)amino]methyl]-2,3-dihydroquinoline-2-carbonyl]amino]-1-oxopropan-2-yl]sulfamoyl]-3,5-dimethylphenoxy]butanoylamino]ethylamino]-3-oxopropane-1-sulfonic acid is COC(=O)[C@H](CNC(=O)C1CC(=O)c2ccc(CNc3ncc[nH]3)cc2N1C)NS(=O)(=O)c1c(C)cc(OCCCC(=O)NCCN(C(=O)CC[C@H](NC(=O)OC(C)(C)C)C(=O)N[C@@H](CS(=O)(=O)O)C(=O)NCCNC(=O)CCCOc2cc(C)c(S(=O)(=O)N[C@@H](CNC(=O)C3CC(=O)c4ccc(CNc5nccn5C(c5ccccc5)(c5ccccc5)c5ccccc5)cc4N3C)C(=O)OC)c(C)c2)[C@H](C)CS(=O)(=O)O)cc1C.

What is the InChIKey of (2R)-2-[[(2S)-5-[2-[4-[4-[[(2S)-3-[[7-[(1H-imidazol-2-ylamino)methyl]-1-methyl-4-oxo-2,3-dihydroquinoline-2-carbonyl]amino]-1-methoxy-1-oxopropan-2-yl]sulfamoyl]-3,5-dimethylphenoxy]butanoylamino]ethyl-[(2R)-1-sulfopropan-2-yl]amino]-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxopentanoyl]amino]-3-[2-[4-[4-[[(2S)-1-methoxy-3-[[1-methyl-4-oxo-7-[[(1-tritylimidazol-2-yl)amino]methyl]-2,3-dihydroquinoline-2-carbonyl]amino]-1-oxopropan-2-yl]sulfamoyl]-3,5-dimethylphenoxy]butanoylamino]ethylamino]-3-oxopropane-1-sulfonic acid?

The InChIKey is LKIZDFBAMNELRR-DJXDARSQSA-N. The full InChI is InChI=1S/C101H126N18O27S4/c1-62-48-72(49-63(2)89(62)149(138,139)115-78(96(130)143-12)59-109-94(128)83-55-85(121)75-35-33-68(53-81(75)117(83)10)57-111-98-107-43-45-119(98)101(69-24-16-13-17-25-69,70-26-18-14-19-27-70)71-28-20-15-21-29-71)144-46-22-30-86(122)102-38-39-104-91(125)79(61-148(135,136)137)112-92(126)76(113-99(131)146-100(6,7)8)36-37-88(124)118(66(5)60-147(132,133)134)44-42-103-87(123)31-23-47-145-73-50-64(3)90(65(4)51-73)150(140,141)114-77(95(129)142-11)58-108-93(127)82-54-84(120)74-34-32-67(52-80(74)116(82)9)56-110-97-105-40-41-106-97/h13-21,24-29,32-35,40-41,43,45,48-53,66,76-79,82-83,114-115H,22-23,30-31,36-39,42,44,46-47,54-61H2,1-12H3,(H,102,122)(H,103,123)(H,104,125)(H,107,111)(H,108,127)(H,109,128)(H,112,126)(H,113,131)(H2,105,106,110)(H,132,133,134)(H,135,136,137)/t66-,76+,77+,78+,79+,82?,83?/m1/s1.

What are the key properties of (2R)-2-[[(2S)-5-[2-[4-[4-[[(2S)-3-[[7-[(1H-imidazol-2-ylamino)methyl]-1-methyl-4-oxo-2,3-dihydroquinoline-2-carbonyl]amino]-1-methoxy-1-oxopropan-2-yl]sulfamoyl]-3,5-dimethylphenoxy]butanoylamino]ethyl-[(2R)-1-sulfopropan-2-yl]amino]-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxopentanoyl]amino]-3-[2-[4-[4-[[(2S)-1-methoxy-3-[[1-methyl-4-oxo-7-[[(1-tritylimidazol-2-yl)amino]methyl]-2,3-dihydroquinoline-2-carbonyl]amino]-1-oxopropan-2-yl]sulfamoyl]-3,5-dimethylphenoxy]butanoylamino]ethylamino]-3-oxopropane-1-sulfonic acid?

(2R)-2-[[(2S)-5-[2-[4-[4-[[(2S)-3-[[7-[(1H-imidazol-2-ylamino)methyl]-1-methyl-4-oxo-2,3-dihydroquinoline-2-carbonyl]amino]-1-methoxy-1-oxopropan-2-yl]sulfamoyl]-3,5-dimethylphenoxy]butanoylamino]ethyl-[(2R)-1-sulfopropan-2-yl]amino]-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxopentanoyl]amino]-3-[2-[4-[4-[[(2S)-1-methoxy-3-[[1-methyl-4-oxo-7-[[(1-tritylimidazol-2-yl)amino]methyl]-2,3-dihydroquinoline-2-carbonyl]amino]-1-oxopropan-2-yl]sulfamoyl]-3,5-dimethylphenoxy]butanoylamino]ethylamino]-3-oxopropane-1-sulfonic acid has a molecular weight of 2152.49 g/mol, XLogP of 5.48, 52 rotatable bonds, 14 hydrogen bond donors, and 32 hydrogen bond acceptors.

Where does this data come from?

All data for (2R)-2-[[(2S)-5-[2-[4-[4-[[(2S)-3-[[7-[(1H-imidazol-2-ylamino)methyl]-1-methyl-4-oxo-2,3-dihydroquinoline-2-carbonyl]amino]-1-methoxy-1-oxopropan-2-yl]sulfamoyl]-3,5-dimethylphenoxy]butanoylamino]ethyl-[(2R)-1-sulfopropan-2-yl]amino]-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxopentanoyl]amino]-3-[2-[4-[4-[[(2S)-1-methoxy-3-[[1-methyl-4-oxo-7-[[(1-tritylimidazol-2-yl)amino]methyl]-2,3-dihydroquinoline-2-carbonyl]amino]-1-oxopropan-2-yl]sulfamoyl]-3,5-dimethylphenoxy]butanoylamino]ethylamino]-3-oxopropane-1-sulfonic acid is sourced from PubChem (CID 87708447), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).