methyl (2S)-3-[[1-[3-[[4-[3-[3-[[5-[3-[3-[[4-[3-[3-[[(2Z)-3-methoxy-3-oxo-2-(2,4,6-trimethylphenyl)sulfonyliminopropyl]carbamoyl]-7-[[(1-methylimidazol-2-yl)amino]methyl]-4-oxoquinolin-1-yl]propylamino]-4-oxobutanoyl]amino]propoxy]propylamino]-4-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxopentanoyl]amino]propoxy]propylamino]-4-oxobutanoyl]amino]propyl]-7-[[(1-methylimidazol-2-yl)amino]methyl]-4-oxoquinoline-3-carbonyl]amino]-2-[(2,4,6-trimethylphenyl)sulfonylamino]propanoate

C92H125N19O22S2 — CID 59925611

About methyl (2S)-3-[[1-[3-[[4-[3-[3-[[5-[3-[3-[[4-[3-[3-[[(2Z)-3-methoxy-3-oxo-2-(2,4,6-trimethylphenyl)sulfonyliminopropyl]carbamoyl]-7-[[(1-methylimidazol-2-yl)amino]methyl]-4-oxoquinolin-1-yl]propylamino]-4-oxobutanoyl]amino]propoxy]propylamino]-4-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxopentanoyl]amino]propoxy]propylamino]-4-oxobutanoyl]amino]propyl]-7-[[(1-methylimidazol-2-yl)amino]methyl]-4-oxoquinoline-3-carbonyl]amino]-2-[(2,4,6-trimethylphenyl)sulfonylamino]propanoate

methyl (2S)-3-[[1-[3-[[4-[3-[3-[[5-[3-[3-[[4-[3-[3-[[(2Z)-3-methoxy-3-oxo-2-(2,4,6-trimethylphenyl)sulfonyliminopropyl]carbamoyl]-7-[[(1-methylimidazol-2-yl)amino]methyl]-4-oxoquinolin-1-yl]propylamino]-4-oxobutanoyl]amino]propoxy]propylamino]-4-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxopentanoyl]amino]propoxy]propylamino]-4-oxobutanoyl]amino]propyl]-7-[[(1-methylimidazol-2-yl)amino]methyl]-4-oxoquinoline-3-carbonyl]amino]-2-[(2,4,6-trimethylphenyl)sulfonylamino]propanoate (PubChem CID 59925611) has the molecular formula C92H125N19O22S2 and a molecular weight of 1913.26 g/mol. Its IUPAC name is methyl (2S)-3-[[1-[3-[[4-[3-[3-[[5-[3-[3-[[4-[3-[3-[[(2Z)-3-methoxy-3-oxo-2-(2,4,6-trimethylphenyl)sulfonyliminopropyl]carbamoyl]-7-[[(1-methylimidazol-2-yl)amino]methyl]-4-oxoquinolin-1-yl]propylamino]-4-oxobutanoyl]amino]propoxy]propylamino]-4-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxopentanoyl]amino]propoxy]propylamino]-4-oxobutanoyl]amino]propyl]-7-[[(1-methylimidazol-2-yl)amino]methyl]-4-oxoquinoline-3-carbonyl]amino]-2-[(2,4,6-trimethylphenyl)sulfonylamino]propanoate.

Molecular Properties

• Compound Name: methyl (2S)-3-[[1-[3-[[4-[3-[3-[[5-[3-[3-[[4-[3-[3-[[(2Z)-3-methoxy-3-oxo-2-(2,4,6-trimethylphenyl)sulfonyliminopropyl]carbamoyl]-7-[[(1-methylimidazol-2-yl)amino]methyl]-4-oxoquinolin-1-yl]propylamino]-4-oxobutanoyl]amino]propoxy]propylamino]-4-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxopentanoyl]amino]propoxy]propylamino]-4-oxobutanoyl]amino]propyl]-7-[[(1-methylimidazol-2-yl)amino]methyl]-4-oxoquinoline-3-carbonyl]amino]-2-[(2,4,6-trimethylphenyl)sulfonylamino]propanoate
• PubChem CID: 59925611
• Molecular Formula: C92H125N19O22S2
• Molecular Weight: 1913.26 g/mol
• Exact Mass: 1911.87
• IUPAC Name: methyl (2S)-3-[[1-[3-[[4-[3-[3-[[5-[3-[3-[[4-[3-[3-[[(2Z)-3-methoxy-3-oxo-2-(2,4,6-trimethylphenyl)sulfonyliminopropyl]carbamoyl]-7-[[(1-methylimidazol-2-yl)amino]methyl]-4-oxoquinolin-1-yl]propylamino]-4-oxobutanoyl]amino]propoxy]propylamino]-4-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxopentanoyl]amino]propoxy]propylamino]-4-oxobutanoyl]amino]propyl]-7-[[(1-methylimidazol-2-yl)amino]methyl]-4-oxoquinoline-3-carbonyl]amino]-2-[(2,4,6-trimethylphenyl)sulfonylamino]propanoate
• SMILES: COC(=O)/C(CNC(=O)c1cn(CCCNC(=O)CCC(=O)NCCCOCCCNC(=O)C(CCC(=O)NCCCOCCCNC(=O)CCC(=O)NCCCn2cc(C(=O)NC[C@H](NS(=O)(=O)c3c(C)cc(C)cc3C)C(=O)OC)c(=O)c3ccc(CNc4nccn4C)cc32)NC(=O)OC(C)(C)C)c2cc(CNc3nccn3C)ccc2c1=O)=N\S(=O)(=O)c1c(C)cc(C)cc1C
• InChI: InChI=1S/C92H125N19O22S2/c1-58-46-60(3)82(61(4)47-58)134(125,126)106-71(87(122)129-12)54-101-84(119)68-56-110(73-50-64(20-22-66(73)80(68)117)52-103-89-99-36-40-108(89)10)38-14-30-93-76(113)26-28-78(115)96-33-17-43-131-42-16-32-95-75(112)25-24-70(105-91(124)133-92(7,8)9)86(121)98-35-19-45-132-44-18-34-97-79(116)29-27-77(114)94-31-15-39-111-57-69(81(118)67-23-21-65(51-74(67)111)53-104-90-100-37-41-109(90)11)85(120)102-55-72(88(123)130-13)107-135(127,128)83-62(5)48-59(2)49-63(83)6/h20-23,36-37,40-41,46-51,56-57,70-71,106H,14-19,24-35,38-39,42-45,52-55H2,1-13H3,(H,93,113)(H,94,114)(H,95,112)(H,96,115)(H,97,116)(H,98,121)(H,99,103)(H,100,104)(H,101,119)(H,102,120)(H,105,124)/b107-72-/t70?,71-/m0/s1
• InChIKey: CXFKSDAZEIOTSM-FOBVEVNCSA-N
• XLogP: 4.85
• TPSA: 538.56 Ų
• H-Bond Donors: 12
• H-Bond Acceptors: 30
• Rotatable Bonds: 54
• Heavy Atoms: 135
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1913.26
LogP ≤ 5	4.85
H-Bond Donors ≤ 5	12
H-Bond Acceptors ≤ 10	30

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of methyl (2S)-3-[[1-[3-[[4-[3-[3-[[5-[3-[3-[[4-[3-[3-[[(2Z)-3-methoxy-3-oxo-2-(2,4,6-trimethylphenyl)sulfonyliminopropyl]carbamoyl]-7-[[(1-methylimidazol-2-yl)amino]methyl]-4-oxoquinolin-1-yl]propylamino]-4-oxobutanoyl]amino]propoxy]propylamino]-4-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxopentanoyl]amino]propoxy]propylamino]-4-oxobutanoyl]amino]propyl]-7-[[(1-methylimidazol-2-yl)amino]methyl]-4-oxoquinoline-3-carbonyl]amino]-2-[(2,4,6-trimethylphenyl)sulfonylamino]propanoate?

The IUPAC name of methyl (2S)-3-[[1-[3-[[4-[3-[3-[[5-[3-[3-[[4-[3-[3-[[(2Z)-3-methoxy-3-oxo-2-(2,4,6-trimethylphenyl)sulfonyliminopropyl]carbamoyl]-7-[[(1-methylimidazol-2-yl)amino]methyl]-4-oxoquinolin-1-yl]propylamino]-4-oxobutanoyl]amino]propoxy]propylamino]-4-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxopentanoyl]amino]propoxy]propylamino]-4-oxobutanoyl]amino]propyl]-7-[[(1-methylimidazol-2-yl)amino]methyl]-4-oxoquinoline-3-carbonyl]amino]-2-[(2,4,6-trimethylphenyl)sulfonylamino]propanoate (CID 59925611) is methyl (2S)-3-[[1-[3-[[4-[3-[3-[[5-[3-[3-[[4-[3-[3-[[(2Z)-3-methoxy-3-oxo-2-(2,4,6-trimethylphenyl)sulfonyliminopropyl]carbamoyl]-7-[[(1-methylimidazol-2-yl)amino]methyl]-4-oxoquinolin-1-yl]propylamino]-4-oxobutanoyl]amino]propoxy]propylamino]-4-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxopentanoyl]amino]propoxy]propylamino]-4-oxobutanoyl]amino]propyl]-7-[[(1-methylimidazol-2-yl)amino]methyl]-4-oxoquinoline-3-carbonyl]amino]-2-[(2,4,6-trimethylphenyl)sulfonylamino]propanoate.

What is the SMILES notation for methyl (2S)-3-[[1-[3-[[4-[3-[3-[[5-[3-[3-[[4-[3-[3-[[(2Z)-3-methoxy-3-oxo-2-(2,4,6-trimethylphenyl)sulfonyliminopropyl]carbamoyl]-7-[[(1-methylimidazol-2-yl)amino]methyl]-4-oxoquinolin-1-yl]propylamino]-4-oxobutanoyl]amino]propoxy]propylamino]-4-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxopentanoyl]amino]propoxy]propylamino]-4-oxobutanoyl]amino]propyl]-7-[[(1-methylimidazol-2-yl)amino]methyl]-4-oxoquinoline-3-carbonyl]amino]-2-[(2,4,6-trimethylphenyl)sulfonylamino]propanoate?

The canonical SMILES for methyl (2S)-3-[[1-[3-[[4-[3-[3-[[5-[3-[3-[[4-[3-[3-[[(2Z)-3-methoxy-3-oxo-2-(2,4,6-trimethylphenyl)sulfonyliminopropyl]carbamoyl]-7-[[(1-methylimidazol-2-yl)amino]methyl]-4-oxoquinolin-1-yl]propylamino]-4-oxobutanoyl]amino]propoxy]propylamino]-4-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxopentanoyl]amino]propoxy]propylamino]-4-oxobutanoyl]amino]propyl]-7-[[(1-methylimidazol-2-yl)amino]methyl]-4-oxoquinoline-3-carbonyl]amino]-2-[(2,4,6-trimethylphenyl)sulfonylamino]propanoate is COC(=O)/C(CNC(=O)c1cn(CCCNC(=O)CCC(=O)NCCCOCCCNC(=O)C(CCC(=O)NCCCOCCCNC(=O)CCC(=O)NCCCn2cc(C(=O)NC[C@H](NS(=O)(=O)c3c(C)cc(C)cc3C)C(=O)OC)c(=O)c3ccc(CNc4nccn4C)cc32)NC(=O)OC(C)(C)C)c2cc(CNc3nccn3C)ccc2c1=O)=N\S(=O)(=O)c1c(C)cc(C)cc1C.

What is the InChIKey of methyl (2S)-3-[[1-[3-[[4-[3-[3-[[5-[3-[3-[[4-[3-[3-[[(2Z)-3-methoxy-3-oxo-2-(2,4,6-trimethylphenyl)sulfonyliminopropyl]carbamoyl]-7-[[(1-methylimidazol-2-yl)amino]methyl]-4-oxoquinolin-1-yl]propylamino]-4-oxobutanoyl]amino]propoxy]propylamino]-4-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxopentanoyl]amino]propoxy]propylamino]-4-oxobutanoyl]amino]propyl]-7-[[(1-methylimidazol-2-yl)amino]methyl]-4-oxoquinoline-3-carbonyl]amino]-2-[(2,4,6-trimethylphenyl)sulfonylamino]propanoate?

The InChIKey is CXFKSDAZEIOTSM-FOBVEVNCSA-N. The full InChI is InChI=1S/C92H125N19O22S2/c1-58-46-60(3)82(61(4)47-58)134(125,126)106-71(87(122)129-12)54-101-84(119)68-56-110(73-50-64(20-22-66(73)80(68)117)52-103-89-99-36-40-108(89)10)38-14-30-93-76(113)26-28-78(115)96-33-17-43-131-42-16-32-95-75(112)25-24-70(105-91(124)133-92(7,8)9)86(121)98-35-19-45-132-44-18-34-97-79(116)29-27-77(114)94-31-15-39-111-57-69(81(118)67-23-21-65(51-74(67)111)53-104-90-100-37-41-109(90)11)85(120)102-55-72(88(123)130-13)107-135(127,128)83-62(5)48-59(2)49-63(83)6/h20-23,36-37,40-41,46-51,56-57,70-71,106H,14-19,24-35,38-39,42-45,52-55H2,1-13H3,(H,93,113)(H,94,114)(H,95,112)(H,96,115)(H,97,116)(H,98,121)(H,99,103)(H,100,104)(H,101,119)(H,102,120)(H,105,124)/b107-72-/t70?,71-/m0/s1.

What are the key properties of methyl (2S)-3-[[1-[3-[[4-[3-[3-[[5-[3-[3-[[4-[3-[3-[[(2Z)-3-methoxy-3-oxo-2-(2,4,6-trimethylphenyl)sulfonyliminopropyl]carbamoyl]-7-[[(1-methylimidazol-2-yl)amino]methyl]-4-oxoquinolin-1-yl]propylamino]-4-oxobutanoyl]amino]propoxy]propylamino]-4-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxopentanoyl]amino]propoxy]propylamino]-4-oxobutanoyl]amino]propyl]-7-[[(1-methylimidazol-2-yl)amino]methyl]-4-oxoquinoline-3-carbonyl]amino]-2-[(2,4,6-trimethylphenyl)sulfonylamino]propanoate?

methyl (2S)-3-[[1-[3-[[4-[3-[3-[[5-[3-[3-[[4-[3-[3-[[(2Z)-3-methoxy-3-oxo-2-(2,4,6-trimethylphenyl)sulfonyliminopropyl]carbamoyl]-7-[[(1-methylimidazol-2-yl)amino]methyl]-4-oxoquinolin-1-yl]propylamino]-4-oxobutanoyl]amino]propoxy]propylamino]-4-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxopentanoyl]amino]propoxy]propylamino]-4-oxobutanoyl]amino]propyl]-7-[[(1-methylimidazol-2-yl)amino]methyl]-4-oxoquinoline-3-carbonyl]amino]-2-[(2,4,6-trimethylphenyl)sulfonylamino]propanoate has a molecular weight of 1913.26 g/mol, XLogP of 4.85, 54 rotatable bonds, 12 hydrogen bond donors, and 30 hydrogen bond acceptors.

Where does this data come from?

All data for methyl (2S)-3-[[1-[3-[[4-[3-[3-[[5-[3-[3-[[4-[3-[3-[[(2Z)-3-methoxy-3-oxo-2-(2,4,6-trimethylphenyl)sulfonyliminopropyl]carbamoyl]-7-[[(1-methylimidazol-2-yl)amino]methyl]-4-oxoquinolin-1-yl]propylamino]-4-oxobutanoyl]amino]propoxy]propylamino]-4-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxopentanoyl]amino]propoxy]propylamino]-4-oxobutanoyl]amino]propyl]-7-[[(1-methylimidazol-2-yl)amino]methyl]-4-oxoquinoline-3-carbonyl]amino]-2-[(2,4,6-trimethylphenyl)sulfonylamino]propanoate is sourced from PubChem (CID 59925611), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).