methyl N'-[4-[[(2R)-2-[(4-methylphenyl)sulfonylcarbamoylamino]-3-phenylpropanoyl]amino]phenyl]sulfonylcarbamimidate

C25H27N5O7S2 — CID 10603201

IUPACmethyl N'-[4-[[(2R)-2-[(4-methylphenyl)sulfonylcarbamoylamino]-3-phenylpropanoyl]amino]phenyl]sulfonylcarbamimidate
SMILESCO/C(N)=N/S(=O)(=O)c1ccc(NC(=O)[C@@H](Cc2ccccc2)NC(=O)NS(=O)(=O)c2ccc(C)cc2)cc1
InChIInChI=1S/C25H27N5O7S2/c1-17-8-12-20(13-9-17)39(35,36)30-25(32)28-22(16-18-6-4-3-5-7-18)23(31)27-19-10-14-21(15-11-19)38(33,34)29-24(26)37-2/h3-15,22H,16H2,1-2H3,(H2,26,29)(H,27,31)(H2,28,30,32)/t22-/m1/s1
InChIKeyBGKUKTJUWPZWNI-JOCHJYFZSA-N
MW573.65 g/mol
LogP1.88
Rot. Bonds9

About methyl N'-[4-[[(2R)-2-[(4-methylphenyl)sulfonylcarbamoylamino]-3-phenylpropanoyl]amino]phenyl]sulfonylcarbamimidate

methyl N'-[4-[[(2R)-2-[(4-methylphenyl)sulfonylcarbamoylamino]-3-phenylpropanoyl]amino]phenyl]sulfonylcarbamimidate (PubChem CID 10603201) has the molecular formula C25H27N5O7S2 and a molecular weight of 573.65 g/mol. Its IUPAC name is methyl N'-[4-[[(2R)-2-[(4-methylphenyl)sulfonylcarbamoylamino]-3-phenylpropanoyl]amino]phenyl]sulfonylcarbamimidate.

Molecular Properties

Compound Namemethyl N'-[4-[[(2R)-2-[(4-methylphenyl)sulfonylcarbamoylamino]-3-phenylpropanoyl]amino]phenyl]sulfonylcarbamimidate
PubChem CID10603201
Molecular FormulaC25H27N5O7S2
Molecular Weight573.65 g/mol
Exact Mass573.14
IUPAC Namemethyl N'-[4-[[(2R)-2-[(4-methylphenyl)sulfonylcarbamoylamino]-3-phenylpropanoyl]amino]phenyl]sulfonylcarbamimidate
SMILESCO/C(N)=N/S(=O)(=O)c1ccc(NC(=O)[C@@H](Cc2ccccc2)NC(=O)NS(=O)(=O)c2ccc(C)cc2)cc1
InChIInChI=1S/C25H27N5O7S2/c1-17-8-12-20(13-9-17)39(35,36)30-25(32)28-22(16-18-6-4-3-5-7-18)23(31)27-19-10-14-21(15-11-19)38(33,34)29-24(26)37-2/h3-15,22H,16H2,1-2H3,(H2,26,29)(H,27,31)(H2,28,30,32)/t22-/m1/s1
InChIKeyBGKUKTJUWPZWNI-JOCHJYFZSA-N
XLogP1.88
TPSA186.12 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500573.65
LogP ≤ 51.88
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of methyl N'-[4-[[(2R)-2-[(4-methylphenyl)sulfonylcarbamoylamino]-3-phenylpropanoyl]amino]phenyl]sulfonylcarbamimidate?
The IUPAC name of methyl N'-[4-[[(2R)-2-[(4-methylphenyl)sulfonylcarbamoylamino]-3-phenylpropanoyl]amino]phenyl]sulfonylcarbamimidate (CID 10603201) is methyl N'-[4-[[(2R)-2-[(4-methylphenyl)sulfonylcarbamoylamino]-3-phenylpropanoyl]amino]phenyl]sulfonylcarbamimidate.
What is the SMILES notation for methyl N'-[4-[[(2R)-2-[(4-methylphenyl)sulfonylcarbamoylamino]-3-phenylpropanoyl]amino]phenyl]sulfonylcarbamimidate?
The canonical SMILES for methyl N'-[4-[[(2R)-2-[(4-methylphenyl)sulfonylcarbamoylamino]-3-phenylpropanoyl]amino]phenyl]sulfonylcarbamimidate is CO/C(N)=N/S(=O)(=O)c1ccc(NC(=O)[C@@H](Cc2ccccc2)NC(=O)NS(=O)(=O)c2ccc(C)cc2)cc1.
What is the InChIKey of methyl N'-[4-[[(2R)-2-[(4-methylphenyl)sulfonylcarbamoylamino]-3-phenylpropanoyl]amino]phenyl]sulfonylcarbamimidate?
The InChIKey is BGKUKTJUWPZWNI-JOCHJYFZSA-N. The full InChI is InChI=1S/C25H27N5O7S2/c1-17-8-12-20(13-9-17)39(35,36)30-25(32)28-22(16-18-6-4-3-5-7-18)23(31)27-19-10-14-21(15-11-19)38(33,34)29-24(26)37-2/h3-15,22H,16H2,1-2H3,(H2,26,29)(H,27,31)(H2,28,30,32)/t22-/m1/s1.
What are the key properties of methyl N'-[4-[[(2R)-2-[(4-methylphenyl)sulfonylcarbamoylamino]-3-phenylpropanoyl]amino]phenyl]sulfonylcarbamimidate?
methyl N'-[4-[[(2R)-2-[(4-methylphenyl)sulfonylcarbamoylamino]-3-phenylpropanoyl]amino]phenyl]sulfonylcarbamimidate has a molecular weight of 573.65 g/mol, XLogP of 1.88, 9 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl N'-[4-[[(2R)-2-[(4-methylphenyl)sulfonylcarbamoylamino]-3-phenylpropanoyl]amino]phenyl]sulfonylcarbamimidate is sourced from PubChem (CID 10603201), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).