[(2R)-2-benzyl-3-[1-[4-(methanesulfonamido)phenyl]ethylcarbamothioylamino]propyl] 2,2-dimethylpropanoate

C25H35N3O4S2 — CID 91183309

IUPAC[(2R)-2-benzyl-3-[1-[4-(methanesulfonamido)phenyl]ethylcarbamothioylamino]propyl] 2,2-dimethylpropanoate
SMILESCC(NC(=S)NC[C@H](COC(=O)C(C)(C)C)Cc1ccccc1)c1ccc(NS(C)(=O)=O)cc1
InChIInChI=1S/C25H35N3O4S2/c1-18(21-11-13-22(14-12-21)28-34(5,30)31)27-24(33)26-16-20(15-19-9-7-6-8-10-19)17-32-23(29)25(2,3)4/h6-14,18,20,28H,15-17H2,1-5H3,(H2,26,27,33)/t18?,20-/m1/s1
InChIKeyFUWADUJDKJZYPA-ROPPNANJSA-N
MW505.71 g/mol
LogP4.03
Rot. Bonds10

About [(2R)-2-benzyl-3-[1-[4-(methanesulfonamido)phenyl]ethylcarbamothioylamino]propyl] 2,2-dimethylpropanoate

[(2R)-2-benzyl-3-[1-[4-(methanesulfonamido)phenyl]ethylcarbamothioylamino]propyl] 2,2-dimethylpropanoate (PubChem CID 91183309) has the molecular formula C25H35N3O4S2 and a molecular weight of 505.71 g/mol. Its IUPAC name is [(2R)-2-benzyl-3-[1-[4-(methanesulfonamido)phenyl]ethylcarbamothioylamino]propyl] 2,2-dimethylpropanoate.

Molecular Properties

Compound Name[(2R)-2-benzyl-3-[1-[4-(methanesulfonamido)phenyl]ethylcarbamothioylamino]propyl] 2,2-dimethylpropanoate
PubChem CID91183309
Molecular FormulaC25H35N3O4S2
Molecular Weight505.71 g/mol
Exact Mass505.21
IUPAC Name[(2R)-2-benzyl-3-[1-[4-(methanesulfonamido)phenyl]ethylcarbamothioylamino]propyl] 2,2-dimethylpropanoate
SMILESCC(NC(=S)NC[C@H](COC(=O)C(C)(C)C)Cc1ccccc1)c1ccc(NS(C)(=O)=O)cc1
InChIInChI=1S/C25H35N3O4S2/c1-18(21-11-13-22(14-12-21)28-34(5,30)31)27-24(33)26-16-20(15-19-9-7-6-8-10-19)17-32-23(29)25(2,3)4/h6-14,18,20,28H,15-17H2,1-5H3,(H2,26,27,33)/t18?,20-/m1/s1
InChIKeyFUWADUJDKJZYPA-ROPPNANJSA-N
XLogP4.03
TPSA96.53 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500505.71
LogP ≤ 54.03
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [(2R)-2-benzyl-3-[1-[4-(methanesulfonamido)phenyl]ethylcarbamothioylamino]propyl] 2,2-dimethylpropanoate?
The IUPAC name of [(2R)-2-benzyl-3-[1-[4-(methanesulfonamido)phenyl]ethylcarbamothioylamino]propyl] 2,2-dimethylpropanoate (CID 91183309) is [(2R)-2-benzyl-3-[1-[4-(methanesulfonamido)phenyl]ethylcarbamothioylamino]propyl] 2,2-dimethylpropanoate.
What is the SMILES notation for [(2R)-2-benzyl-3-[1-[4-(methanesulfonamido)phenyl]ethylcarbamothioylamino]propyl] 2,2-dimethylpropanoate?
The canonical SMILES for [(2R)-2-benzyl-3-[1-[4-(methanesulfonamido)phenyl]ethylcarbamothioylamino]propyl] 2,2-dimethylpropanoate is CC(NC(=S)NC[C@H](COC(=O)C(C)(C)C)Cc1ccccc1)c1ccc(NS(C)(=O)=O)cc1.
What is the InChIKey of [(2R)-2-benzyl-3-[1-[4-(methanesulfonamido)phenyl]ethylcarbamothioylamino]propyl] 2,2-dimethylpropanoate?
The InChIKey is FUWADUJDKJZYPA-ROPPNANJSA-N. The full InChI is InChI=1S/C25H35N3O4S2/c1-18(21-11-13-22(14-12-21)28-34(5,30)31)27-24(33)26-16-20(15-19-9-7-6-8-10-19)17-32-23(29)25(2,3)4/h6-14,18,20,28H,15-17H2,1-5H3,(H2,26,27,33)/t18?,20-/m1/s1.
What are the key properties of [(2R)-2-benzyl-3-[1-[4-(methanesulfonamido)phenyl]ethylcarbamothioylamino]propyl] 2,2-dimethylpropanoate?
[(2R)-2-benzyl-3-[1-[4-(methanesulfonamido)phenyl]ethylcarbamothioylamino]propyl] 2,2-dimethylpropanoate has a molecular weight of 505.71 g/mol, XLogP of 4.03, 10 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R)-2-benzyl-3-[1-[4-(methanesulfonamido)phenyl]ethylcarbamothioylamino]propyl] 2,2-dimethylpropanoate is sourced from PubChem (CID 91183309), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).