(2Z)-3-[[7-[[(1-methylimidazol-2-yl)amino]methyl]-1-[3-[[4-[3-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propoxy]propylamino]-4-oxobutanoyl]amino]propyl]-4-oxoquinoline-3-carbonyl]amino]-2-(2,4,6-trimethylphenyl)sulfonyliminopropanoic acid

C45H61N9O11S — CID 59925568

About (2Z)-3-[[7-[[(1-methylimidazol-2-yl)amino]methyl]-1-[3-[[4-[3-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propoxy]propylamino]-4-oxobutanoyl]amino]propyl]-4-oxoquinoline-3-carbonyl]amino]-2-(2,4,6-trimethylphenyl)sulfonyliminopropanoic acid

(2Z)-3-[[7-[[(1-methylimidazol-2-yl)amino]methyl]-1-[3-[[4-[3-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propoxy]propylamino]-4-oxobutanoyl]amino]propyl]-4-oxoquinoline-3-carbonyl]amino]-2-(2,4,6-trimethylphenyl)sulfonyliminopropanoic acid (PubChem CID 59925568) has the molecular formula C45H61N9O11S and a molecular weight of 936.10 g/mol. Its IUPAC name is (2Z)-3-[[7-[[(1-methylimidazol-2-yl)amino]methyl]-1-[3-[[4-[3-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propoxy]propylamino]-4-oxobutanoyl]amino]propyl]-4-oxoquinoline-3-carbonyl]amino]-2-(2,4,6-trimethylphenyl)sulfonyliminopropanoic acid.

Molecular Properties

• Compound Name: (2Z)-3-[[7-[[(1-methylimidazol-2-yl)amino]methyl]-1-[3-[[4-[3-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propoxy]propylamino]-4-oxobutanoyl]amino]propyl]-4-oxoquinoline-3-carbonyl]amino]-2-(2,4,6-trimethylphenyl)sulfonyliminopropanoic acid
• PubChem CID: 59925568
• Molecular Formula: C45H61N9O11S
• Molecular Weight: 936.10 g/mol
• Exact Mass: 935.42
• IUPAC Name: (2Z)-3-[[7-[[(1-methylimidazol-2-yl)amino]methyl]-1-[3-[[4-[3-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propoxy]propylamino]-4-oxobutanoyl]amino]propyl]-4-oxoquinoline-3-carbonyl]amino]-2-(2,4,6-trimethylphenyl)sulfonyliminopropanoic acid
• SMILES: Cc1cc(C)c(S(=O)(=O)/N=C(/CNC(=O)c2cn(CCCNC(=O)CCC(=O)NCCCOCCCNC(=O)OC(C)(C)C)c3cc(CNc4nccn4C)ccc3c2=O)C(=O)O)c(C)c1
• InChI: InChI=1S/C45H61N9O11S/c1-29-23-30(2)40(31(3)24-29)66(62,63)52-35(42(59)60)27-50-41(58)34-28-54(36-25-32(11-12-33(36)39(34)57)26-51-43-48-18-20-53(43)7)19-8-15-46-37(55)13-14-38(56)47-16-9-21-64-22-10-17-49-44(61)65-45(4,5)6/h11-12,18,20,23-25,28H,8-10,13-17,19,21-22,26-27H2,1-7H3,(H,46,55)(H,47,56)(H,48,51)(H,49,61)(H,50,58)(H,59,60)/b52-35-
• InChIKey: UBRUCYAMWUUWDB-FNKBIHDKSA-N
• XLogP: 3.64
• TPSA: 270.51 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 14
• Rotatable Bonds: 24
• Heavy Atoms: 66
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	936.10
LogP ≤ 5	3.64
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	14

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (2Z)-3-[[7-[[(1-methylimidazol-2-yl)amino]methyl]-1-[3-[[4-[3-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propoxy]propylamino]-4-oxobutanoyl]amino]propyl]-4-oxoquinoline-3-carbonyl]amino]-2-(2,4,6-trimethylphenyl)sulfonyliminopropanoic acid?

The IUPAC name of (2Z)-3-[[7-[[(1-methylimidazol-2-yl)amino]methyl]-1-[3-[[4-[3-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propoxy]propylamino]-4-oxobutanoyl]amino]propyl]-4-oxoquinoline-3-carbonyl]amino]-2-(2,4,6-trimethylphenyl)sulfonyliminopropanoic acid (CID 59925568) is (2Z)-3-[[7-[[(1-methylimidazol-2-yl)amino]methyl]-1-[3-[[4-[3-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propoxy]propylamino]-4-oxobutanoyl]amino]propyl]-4-oxoquinoline-3-carbonyl]amino]-2-(2,4,6-trimethylphenyl)sulfonyliminopropanoic acid.

What is the SMILES notation for (2Z)-3-[[7-[[(1-methylimidazol-2-yl)amino]methyl]-1-[3-[[4-[3-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propoxy]propylamino]-4-oxobutanoyl]amino]propyl]-4-oxoquinoline-3-carbonyl]amino]-2-(2,4,6-trimethylphenyl)sulfonyliminopropanoic acid?

The canonical SMILES for (2Z)-3-[[7-[[(1-methylimidazol-2-yl)amino]methyl]-1-[3-[[4-[3-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propoxy]propylamino]-4-oxobutanoyl]amino]propyl]-4-oxoquinoline-3-carbonyl]amino]-2-(2,4,6-trimethylphenyl)sulfonyliminopropanoic acid is Cc1cc(C)c(S(=O)(=O)/N=C(/CNC(=O)c2cn(CCCNC(=O)CCC(=O)NCCCOCCCNC(=O)OC(C)(C)C)c3cc(CNc4nccn4C)ccc3c2=O)C(=O)O)c(C)c1.

What is the InChIKey of (2Z)-3-[[7-[[(1-methylimidazol-2-yl)amino]methyl]-1-[3-[[4-[3-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propoxy]propylamino]-4-oxobutanoyl]amino]propyl]-4-oxoquinoline-3-carbonyl]amino]-2-(2,4,6-trimethylphenyl)sulfonyliminopropanoic acid?

The InChIKey is UBRUCYAMWUUWDB-FNKBIHDKSA-N. The full InChI is InChI=1S/C45H61N9O11S/c1-29-23-30(2)40(31(3)24-29)66(62,63)52-35(42(59)60)27-50-41(58)34-28-54(36-25-32(11-12-33(36)39(34)57)26-51-43-48-18-20-53(43)7)19-8-15-46-37(55)13-14-38(56)47-16-9-21-64-22-10-17-49-44(61)65-45(4,5)6/h11-12,18,20,23-25,28H,8-10,13-17,19,21-22,26-27H2,1-7H3,(H,46,55)(H,47,56)(H,48,51)(H,49,61)(H,50,58)(H,59,60)/b52-35-.

What are the key properties of (2Z)-3-[[7-[[(1-methylimidazol-2-yl)amino]methyl]-1-[3-[[4-[3-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propoxy]propylamino]-4-oxobutanoyl]amino]propyl]-4-oxoquinoline-3-carbonyl]amino]-2-(2,4,6-trimethylphenyl)sulfonyliminopropanoic acid?

(2Z)-3-[[7-[[(1-methylimidazol-2-yl)amino]methyl]-1-[3-[[4-[3-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propoxy]propylamino]-4-oxobutanoyl]amino]propyl]-4-oxoquinoline-3-carbonyl]amino]-2-(2,4,6-trimethylphenyl)sulfonyliminopropanoic acid has a molecular weight of 936.10 g/mol, XLogP of 3.64, 24 rotatable bonds, 6 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for (2Z)-3-[[7-[[(1-methylimidazol-2-yl)amino]methyl]-1-[3-[[4-[3-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propoxy]propylamino]-4-oxobutanoyl]amino]propyl]-4-oxoquinoline-3-carbonyl]amino]-2-(2,4,6-trimethylphenyl)sulfonyliminopropanoic acid is sourced from PubChem (CID 59925568), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).