methyl (2S)-3-[[7-[(1H-imidazol-2-ylamino)methyl]-1-methyl-4-oxoquinoline-3-carbonyl]amino]-2-[[4-[4-(methylsulfamoyl)phenyl]phenyl]sulfonylamino]propanoate

C32H33N7O8S2 — CID 59925607

IUPACmethyl (2S)-3-[[7-[(1H-imidazol-2-ylamino)methyl]-1-methyl-4-oxoquinoline-3-carbonyl]amino]-2-[[4-[4-(methylsulfamoyl)phenyl]phenyl]sulfonylamino]propanoate
SMILESCNS(=O)(=O)c1ccc(-c2ccc(S(=O)(=O)N[C@@H](CNC(=O)c3cn(C)c4cc(CNc5ncc[nH]5)ccc4c3=O)C(=O)OC)cc2)cc1
InChIInChI=1S/C32H33N7O8S2/c1-33-48(43,44)23-9-5-21(6-10-23)22-7-11-24(12-8-22)49(45,46)38-27(31(42)47-3)18-36-30(41)26-19-39(2)28-16-20(4-13-25(28)29(26)40)17-37-32-34-14-15-35-32/h4-16,19,27,33,38H,17-18H2,1-3H3,(H,36,41)(H2,34,35,37)/t27-/m0/s1
InChIKeyCQPRWQJPZFBBOZ-MHZLTWQESA-N
MW707.79 g/mol
LogP1.70
Rot. Bonds13

About methyl (2S)-3-[[7-[(1H-imidazol-2-ylamino)methyl]-1-methyl-4-oxoquinoline-3-carbonyl]amino]-2-[[4-[4-(methylsulfamoyl)phenyl]phenyl]sulfonylamino]propanoate

methyl (2S)-3-[[7-[(1H-imidazol-2-ylamino)methyl]-1-methyl-4-oxoquinoline-3-carbonyl]amino]-2-[[4-[4-(methylsulfamoyl)phenyl]phenyl]sulfonylamino]propanoate (PubChem CID 59925607) has the molecular formula C32H33N7O8S2 and a molecular weight of 707.79 g/mol. Its IUPAC name is methyl (2S)-3-[[7-[(1H-imidazol-2-ylamino)methyl]-1-methyl-4-oxoquinoline-3-carbonyl]amino]-2-[[4-[4-(methylsulfamoyl)phenyl]phenyl]sulfonylamino]propanoate.

Molecular Properties

Compound Namemethyl (2S)-3-[[7-[(1H-imidazol-2-ylamino)methyl]-1-methyl-4-oxoquinoline-3-carbonyl]amino]-2-[[4-[4-(methylsulfamoyl)phenyl]phenyl]sulfonylamino]propanoate
PubChem CID59925607
Molecular FormulaC32H33N7O8S2
Molecular Weight707.79 g/mol
Exact Mass707.18
IUPAC Namemethyl (2S)-3-[[7-[(1H-imidazol-2-ylamino)methyl]-1-methyl-4-oxoquinoline-3-carbonyl]amino]-2-[[4-[4-(methylsulfamoyl)phenyl]phenyl]sulfonylamino]propanoate
SMILESCNS(=O)(=O)c1ccc(-c2ccc(S(=O)(=O)N[C@@H](CNC(=O)c3cn(C)c4cc(CNc5ncc[nH]5)ccc4c3=O)C(=O)OC)cc2)cc1
InChIInChI=1S/C32H33N7O8S2/c1-33-48(43,44)23-9-5-21(6-10-23)22-7-11-24(12-8-22)49(45,46)38-27(31(42)47-3)18-36-30(41)26-19-39(2)28-16-20(4-13-25(28)29(26)40)17-37-32-34-14-15-35-32/h4-16,19,27,33,38H,17-18H2,1-3H3,(H,36,41)(H2,34,35,37)/t27-/m0/s1
InChIKeyCQPRWQJPZFBBOZ-MHZLTWQESA-N
XLogP1.70
TPSA210.45 Ų
H-Bond Donors5
H-Bond Acceptors11
Rotatable Bonds13
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500707.79
LogP ≤ 51.70
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1011

Analyze methyl (2S)-3-[[7-[(1H-imidazol-2-ylamino)methyl]-1-methyl-4-oxoquinoline-3-carbonyl]amino]-2-[[4-[4-(methylsulfamoyl)phenyl]phenyl]sulfonylamino]propanoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl (2S)-3-[[7-[(1H-imidazol-2-ylamino)methyl]-1-methyl-4-oxoquinoline-3-carbonyl]amino]-2-[[4-[4-(methylsulfamoyl)phenyl]phenyl]sulfonylamino]propanoate?
The IUPAC name of methyl (2S)-3-[[7-[(1H-imidazol-2-ylamino)methyl]-1-methyl-4-oxoquinoline-3-carbonyl]amino]-2-[[4-[4-(methylsulfamoyl)phenyl]phenyl]sulfonylamino]propanoate (CID 59925607) is methyl (2S)-3-[[7-[(1H-imidazol-2-ylamino)methyl]-1-methyl-4-oxoquinoline-3-carbonyl]amino]-2-[[4-[4-(methylsulfamoyl)phenyl]phenyl]sulfonylamino]propanoate.
What is the SMILES notation for methyl (2S)-3-[[7-[(1H-imidazol-2-ylamino)methyl]-1-methyl-4-oxoquinoline-3-carbonyl]amino]-2-[[4-[4-(methylsulfamoyl)phenyl]phenyl]sulfonylamino]propanoate?
The canonical SMILES for methyl (2S)-3-[[7-[(1H-imidazol-2-ylamino)methyl]-1-methyl-4-oxoquinoline-3-carbonyl]amino]-2-[[4-[4-(methylsulfamoyl)phenyl]phenyl]sulfonylamino]propanoate is CNS(=O)(=O)c1ccc(-c2ccc(S(=O)(=O)N[C@@H](CNC(=O)c3cn(C)c4cc(CNc5ncc[nH]5)ccc4c3=O)C(=O)OC)cc2)cc1.
What is the InChIKey of methyl (2S)-3-[[7-[(1H-imidazol-2-ylamino)methyl]-1-methyl-4-oxoquinoline-3-carbonyl]amino]-2-[[4-[4-(methylsulfamoyl)phenyl]phenyl]sulfonylamino]propanoate?
The InChIKey is CQPRWQJPZFBBOZ-MHZLTWQESA-N. The full InChI is InChI=1S/C32H33N7O8S2/c1-33-48(43,44)23-9-5-21(6-10-23)22-7-11-24(12-8-22)49(45,46)38-27(31(42)47-3)18-36-30(41)26-19-39(2)28-16-20(4-13-25(28)29(26)40)17-37-32-34-14-15-35-32/h4-16,19,27,33,38H,17-18H2,1-3H3,(H,36,41)(H2,34,35,37)/t27-/m0/s1.
What are the key properties of methyl (2S)-3-[[7-[(1H-imidazol-2-ylamino)methyl]-1-methyl-4-oxoquinoline-3-carbonyl]amino]-2-[[4-[4-(methylsulfamoyl)phenyl]phenyl]sulfonylamino]propanoate?
methyl (2S)-3-[[7-[(1H-imidazol-2-ylamino)methyl]-1-methyl-4-oxoquinoline-3-carbonyl]amino]-2-[[4-[4-(methylsulfamoyl)phenyl]phenyl]sulfonylamino]propanoate has a molecular weight of 707.79 g/mol, XLogP of 1.70, 13 rotatable bonds, 5 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S)-3-[[7-[(1H-imidazol-2-ylamino)methyl]-1-methyl-4-oxoquinoline-3-carbonyl]amino]-2-[[4-[4-(methylsulfamoyl)phenyl]phenyl]sulfonylamino]propanoate is sourced from PubChem (CID 59925607), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).