(2R)-N-[4-[(diaminomethylideneamino)sulfamoyl]phenyl]-2-[(4-methylphenyl)sulfonylcarbamoylamino]-3-phenylpropanamide

C24H27N7O6S2 — CID 10579010

IUPAC(2R)-N-[4-[(diaminomethylideneamino)sulfamoyl]phenyl]-2-[(4-methylphenyl)sulfonylcarbamoylamino]-3-phenylpropanamide
SMILESCc1ccc(S(=O)(=O)NC(=O)N[C@H](Cc2ccccc2)C(=O)Nc2ccc(S(=O)(=O)NN=C(N)N)cc2)cc1
InChIInChI=1S/C24H27N7O6S2/c1-16-7-11-19(12-8-16)38(34,35)30-24(33)28-21(15-17-5-3-2-4-6-17)22(32)27-18-9-13-20(14-10-18)39(36,37)31-29-23(25)26/h2-14,21,31H,15H2,1H3,(H,27,32)(H4,25,26,29)(H2,28,30,33)/t21-/m1/s1
InChIKeyBJBVSAWBRDMDTQ-OAQYLSRUSA-N
MW573.66 g/mol
LogP0.70
Rot. Bonds10

About (2R)-N-[4-[(diaminomethylideneamino)sulfamoyl]phenyl]-2-[(4-methylphenyl)sulfonylcarbamoylamino]-3-phenylpropanamide

(2R)-N-[4-[(diaminomethylideneamino)sulfamoyl]phenyl]-2-[(4-methylphenyl)sulfonylcarbamoylamino]-3-phenylpropanamide (PubChem CID 10579010) has the molecular formula C24H27N7O6S2 and a molecular weight of 573.66 g/mol. Its IUPAC name is (2R)-N-[4-[(diaminomethylideneamino)sulfamoyl]phenyl]-2-[(4-methylphenyl)sulfonylcarbamoylamino]-3-phenylpropanamide.

Molecular Properties

Compound Name(2R)-N-[4-[(diaminomethylideneamino)sulfamoyl]phenyl]-2-[(4-methylphenyl)sulfonylcarbamoylamino]-3-phenylpropanamide
PubChem CID10579010
Molecular FormulaC24H27N7O6S2
Molecular Weight573.66 g/mol
Exact Mass573.15
IUPAC Name(2R)-N-[4-[(diaminomethylideneamino)sulfamoyl]phenyl]-2-[(4-methylphenyl)sulfonylcarbamoylamino]-3-phenylpropanamide
SMILESCc1ccc(S(=O)(=O)NC(=O)N[C@H](Cc2ccccc2)C(=O)Nc2ccc(S(=O)(=O)NN=C(N)N)cc2)cc1
InChIInChI=1S/C24H27N7O6S2/c1-16-7-11-19(12-8-16)38(34,35)30-24(33)28-21(15-17-5-3-2-4-6-17)22(32)27-18-9-13-20(14-10-18)39(36,37)31-29-23(25)26/h2-14,21,31H,15H2,1H3,(H,27,32)(H4,25,26,29)(H2,28,30,33)/t21-/m1/s1
InChIKeyBJBVSAWBRDMDTQ-OAQYLSRUSA-N
XLogP0.70
TPSA214.94 Ų
H-Bond Donors6
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500573.66
LogP ≤ 50.70
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (2R)-N-[4-[(diaminomethylideneamino)sulfamoyl]phenyl]-2-[(4-methylphenyl)sulfonylcarbamoylamino]-3-phenylpropanamide?
The IUPAC name of (2R)-N-[4-[(diaminomethylideneamino)sulfamoyl]phenyl]-2-[(4-methylphenyl)sulfonylcarbamoylamino]-3-phenylpropanamide (CID 10579010) is (2R)-N-[4-[(diaminomethylideneamino)sulfamoyl]phenyl]-2-[(4-methylphenyl)sulfonylcarbamoylamino]-3-phenylpropanamide.
What is the SMILES notation for (2R)-N-[4-[(diaminomethylideneamino)sulfamoyl]phenyl]-2-[(4-methylphenyl)sulfonylcarbamoylamino]-3-phenylpropanamide?
The canonical SMILES for (2R)-N-[4-[(diaminomethylideneamino)sulfamoyl]phenyl]-2-[(4-methylphenyl)sulfonylcarbamoylamino]-3-phenylpropanamide is Cc1ccc(S(=O)(=O)NC(=O)N[C@H](Cc2ccccc2)C(=O)Nc2ccc(S(=O)(=O)NN=C(N)N)cc2)cc1.
What is the InChIKey of (2R)-N-[4-[(diaminomethylideneamino)sulfamoyl]phenyl]-2-[(4-methylphenyl)sulfonylcarbamoylamino]-3-phenylpropanamide?
The InChIKey is BJBVSAWBRDMDTQ-OAQYLSRUSA-N. The full InChI is InChI=1S/C24H27N7O6S2/c1-16-7-11-19(12-8-16)38(34,35)30-24(33)28-21(15-17-5-3-2-4-6-17)22(32)27-18-9-13-20(14-10-18)39(36,37)31-29-23(25)26/h2-14,21,31H,15H2,1H3,(H,27,32)(H4,25,26,29)(H2,28,30,33)/t21-/m1/s1.
What are the key properties of (2R)-N-[4-[(diaminomethylideneamino)sulfamoyl]phenyl]-2-[(4-methylphenyl)sulfonylcarbamoylamino]-3-phenylpropanamide?
(2R)-N-[4-[(diaminomethylideneamino)sulfamoyl]phenyl]-2-[(4-methylphenyl)sulfonylcarbamoylamino]-3-phenylpropanamide has a molecular weight of 573.66 g/mol, XLogP of 0.70, 10 rotatable bonds, 6 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-N-[4-[(diaminomethylideneamino)sulfamoyl]phenyl]-2-[(4-methylphenyl)sulfonylcarbamoylamino]-3-phenylpropanamide is sourced from PubChem (CID 10579010), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).