N-[3-[[(2R)-2-amino-2-methyl-3-phenylpropoxy]methyl]-5-[(E)-2-(2-methylcyclopropyl)ethenyl]phenyl]-N-propylmethanesulfonamide

C27H38N2O3S — CID 11271368

IUPACN-[3-[[(2R)-2-amino-2-methyl-3-phenylpropoxy]methyl]-5-[(E)-2-(2-methylcyclopropyl)ethenyl]phenyl]-N-propylmethanesulfonamide
SMILESCCCN(c1cc(/C=C/C2CC2C)cc(COC[C@](C)(N)Cc2ccccc2)c1)S(C)(=O)=O
InChIInChI=1S/C27H38N2O3S/c1-5-13-29(33(4,30)31)26-16-23(11-12-25-14-21(25)2)15-24(17-26)19-32-20-27(3,28)18-22-9-7-6-8-10-22/h6-12,15-17,21,25H,5,13-14,18-20,28H2,1-4H3/b12-11+/t21?,25?,27-/m1/s1
InChIKeyXMLABHKHRBLALH-GMYZWJQESA-N
MW470.68 g/mol
LogP5.01
Rot. Bonds12

About N-[3-[[(2R)-2-amino-2-methyl-3-phenylpropoxy]methyl]-5-[(E)-2-(2-methylcyclopropyl)ethenyl]phenyl]-N-propylmethanesulfonamide

N-[3-[[(2R)-2-amino-2-methyl-3-phenylpropoxy]methyl]-5-[(E)-2-(2-methylcyclopropyl)ethenyl]phenyl]-N-propylmethanesulfonamide (PubChem CID 11271368) has the molecular formula C27H38N2O3S and a molecular weight of 470.68 g/mol. Its IUPAC name is N-[3-[[(2R)-2-amino-2-methyl-3-phenylpropoxy]methyl]-5-[(E)-2-(2-methylcyclopropyl)ethenyl]phenyl]-N-propylmethanesulfonamide.

Molecular Properties

Compound NameN-[3-[[(2R)-2-amino-2-methyl-3-phenylpropoxy]methyl]-5-[(E)-2-(2-methylcyclopropyl)ethenyl]phenyl]-N-propylmethanesulfonamide
PubChem CID11271368
Molecular FormulaC27H38N2O3S
Molecular Weight470.68 g/mol
Exact Mass470.26
IUPAC NameN-[3-[[(2R)-2-amino-2-methyl-3-phenylpropoxy]methyl]-5-[(E)-2-(2-methylcyclopropyl)ethenyl]phenyl]-N-propylmethanesulfonamide
SMILESCCCN(c1cc(/C=C/C2CC2C)cc(COC[C@](C)(N)Cc2ccccc2)c1)S(C)(=O)=O
InChIInChI=1S/C27H38N2O3S/c1-5-13-29(33(4,30)31)26-16-23(11-12-25-14-21(25)2)15-24(17-26)19-32-20-27(3,28)18-22-9-7-6-8-10-22/h6-12,15-17,21,25H,5,13-14,18-20,28H2,1-4H3/b12-11+/t21?,25?,27-/m1/s1
InChIKeyXMLABHKHRBLALH-GMYZWJQESA-N
XLogP5.01
TPSA72.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds12
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500470.68
LogP ≤ 55.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-[3-[[(2R)-2-amino-2-methyl-3-phenylpropoxy]methyl]-5-[(E)-2-(2-methylcyclopropyl)ethenyl]phenyl]-N-propylmethanesulfonamide?
The IUPAC name of N-[3-[[(2R)-2-amino-2-methyl-3-phenylpropoxy]methyl]-5-[(E)-2-(2-methylcyclopropyl)ethenyl]phenyl]-N-propylmethanesulfonamide (CID 11271368) is N-[3-[[(2R)-2-amino-2-methyl-3-phenylpropoxy]methyl]-5-[(E)-2-(2-methylcyclopropyl)ethenyl]phenyl]-N-propylmethanesulfonamide.
What is the SMILES notation for N-[3-[[(2R)-2-amino-2-methyl-3-phenylpropoxy]methyl]-5-[(E)-2-(2-methylcyclopropyl)ethenyl]phenyl]-N-propylmethanesulfonamide?
The canonical SMILES for N-[3-[[(2R)-2-amino-2-methyl-3-phenylpropoxy]methyl]-5-[(E)-2-(2-methylcyclopropyl)ethenyl]phenyl]-N-propylmethanesulfonamide is CCCN(c1cc(/C=C/C2CC2C)cc(COC[C@](C)(N)Cc2ccccc2)c1)S(C)(=O)=O.
What is the InChIKey of N-[3-[[(2R)-2-amino-2-methyl-3-phenylpropoxy]methyl]-5-[(E)-2-(2-methylcyclopropyl)ethenyl]phenyl]-N-propylmethanesulfonamide?
The InChIKey is XMLABHKHRBLALH-GMYZWJQESA-N. The full InChI is InChI=1S/C27H38N2O3S/c1-5-13-29(33(4,30)31)26-16-23(11-12-25-14-21(25)2)15-24(17-26)19-32-20-27(3,28)18-22-9-7-6-8-10-22/h6-12,15-17,21,25H,5,13-14,18-20,28H2,1-4H3/b12-11+/t21?,25?,27-/m1/s1.
What are the key properties of N-[3-[[(2R)-2-amino-2-methyl-3-phenylpropoxy]methyl]-5-[(E)-2-(2-methylcyclopropyl)ethenyl]phenyl]-N-propylmethanesulfonamide?
N-[3-[[(2R)-2-amino-2-methyl-3-phenylpropoxy]methyl]-5-[(E)-2-(2-methylcyclopropyl)ethenyl]phenyl]-N-propylmethanesulfonamide has a molecular weight of 470.68 g/mol, XLogP of 5.01, 12 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[[(2R)-2-amino-2-methyl-3-phenylpropoxy]methyl]-5-[(E)-2-(2-methylcyclopropyl)ethenyl]phenyl]-N-propylmethanesulfonamide is sourced from PubChem (CID 11271368), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).