(2S)-N-[(3S)-1-(dimethylsulfamoyl)-5-[(2-methylnaphthalen-1-yl)methyl]-4-oxo-2,3-dihydro-1,5-benzodiazepin-3-yl]-2-(methylamino)propanamide

C27H33N5O4S — CID 118077413

IUPAC(2S)-N-[(3S)-1-(dimethylsulfamoyl)-5-[(2-methylnaphthalen-1-yl)methyl]-4-oxo-2,3-dihydro-1,5-benzodiazepin-3-yl]-2-(methylamino)propanamide
SMILESCN[C@@H](C)C(=O)N[C@H]1CN(S(=O)(=O)N(C)C)c2ccccc2N(Cc2c(C)ccc3ccccc23)C1=O
InChIInChI=1S/C27H33N5O4S/c1-18-14-15-20-10-6-7-11-21(20)22(18)16-31-24-12-8-9-13-25(24)32(37(35,36)30(4)5)17-23(27(31)34)29-26(33)19(2)28-3/h6-15,19,23,28H,16-17H2,1-5H3,(H,29,33)/t19-,23-/m0/s1
InChIKeyGLPZAIMUFIEEIO-CVDCTZTESA-N
MW523.66 g/mol
LogP2.40
Rot. Bonds7

About (2S)-N-[(3S)-1-(dimethylsulfamoyl)-5-[(2-methylnaphthalen-1-yl)methyl]-4-oxo-2,3-dihydro-1,5-benzodiazepin-3-yl]-2-(methylamino)propanamide

(2S)-N-[(3S)-1-(dimethylsulfamoyl)-5-[(2-methylnaphthalen-1-yl)methyl]-4-oxo-2,3-dihydro-1,5-benzodiazepin-3-yl]-2-(methylamino)propanamide (PubChem CID 118077413) has the molecular formula C27H33N5O4S and a molecular weight of 523.66 g/mol. Its IUPAC name is (2S)-N-[(3S)-1-(dimethylsulfamoyl)-5-[(2-methylnaphthalen-1-yl)methyl]-4-oxo-2,3-dihydro-1,5-benzodiazepin-3-yl]-2-(methylamino)propanamide.

Molecular Properties

Compound Name(2S)-N-[(3S)-1-(dimethylsulfamoyl)-5-[(2-methylnaphthalen-1-yl)methyl]-4-oxo-2,3-dihydro-1,5-benzodiazepin-3-yl]-2-(methylamino)propanamide
PubChem CID118077413
Molecular FormulaC27H33N5O4S
Molecular Weight523.66 g/mol
Exact Mass523.23
IUPAC Name(2S)-N-[(3S)-1-(dimethylsulfamoyl)-5-[(2-methylnaphthalen-1-yl)methyl]-4-oxo-2,3-dihydro-1,5-benzodiazepin-3-yl]-2-(methylamino)propanamide
SMILESCN[C@@H](C)C(=O)N[C@H]1CN(S(=O)(=O)N(C)C)c2ccccc2N(Cc2c(C)ccc3ccccc23)C1=O
InChIInChI=1S/C27H33N5O4S/c1-18-14-15-20-10-6-7-11-21(20)22(18)16-31-24-12-8-9-13-25(24)32(37(35,36)30(4)5)17-23(27(31)34)29-26(33)19(2)28-3/h6-15,19,23,28H,16-17H2,1-5H3,(H,29,33)/t19-,23-/m0/s1
InChIKeyGLPZAIMUFIEEIO-CVDCTZTESA-N
XLogP2.40
TPSA102.06 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500523.66
LogP ≤ 52.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (2S)-N-[(3S)-1-(dimethylsulfamoyl)-5-[(2-methylnaphthalen-1-yl)methyl]-4-oxo-2,3-dihydro-1,5-benzodiazepin-3-yl]-2-(methylamino)propanamide?
The IUPAC name of (2S)-N-[(3S)-1-(dimethylsulfamoyl)-5-[(2-methylnaphthalen-1-yl)methyl]-4-oxo-2,3-dihydro-1,5-benzodiazepin-3-yl]-2-(methylamino)propanamide (CID 118077413) is (2S)-N-[(3S)-1-(dimethylsulfamoyl)-5-[(2-methylnaphthalen-1-yl)methyl]-4-oxo-2,3-dihydro-1,5-benzodiazepin-3-yl]-2-(methylamino)propanamide.
What is the SMILES notation for (2S)-N-[(3S)-1-(dimethylsulfamoyl)-5-[(2-methylnaphthalen-1-yl)methyl]-4-oxo-2,3-dihydro-1,5-benzodiazepin-3-yl]-2-(methylamino)propanamide?
The canonical SMILES for (2S)-N-[(3S)-1-(dimethylsulfamoyl)-5-[(2-methylnaphthalen-1-yl)methyl]-4-oxo-2,3-dihydro-1,5-benzodiazepin-3-yl]-2-(methylamino)propanamide is CN[C@@H](C)C(=O)N[C@H]1CN(S(=O)(=O)N(C)C)c2ccccc2N(Cc2c(C)ccc3ccccc23)C1=O.
What is the InChIKey of (2S)-N-[(3S)-1-(dimethylsulfamoyl)-5-[(2-methylnaphthalen-1-yl)methyl]-4-oxo-2,3-dihydro-1,5-benzodiazepin-3-yl]-2-(methylamino)propanamide?
The InChIKey is GLPZAIMUFIEEIO-CVDCTZTESA-N. The full InChI is InChI=1S/C27H33N5O4S/c1-18-14-15-20-10-6-7-11-21(20)22(18)16-31-24-12-8-9-13-25(24)32(37(35,36)30(4)5)17-23(27(31)34)29-26(33)19(2)28-3/h6-15,19,23,28H,16-17H2,1-5H3,(H,29,33)/t19-,23-/m0/s1.
What are the key properties of (2S)-N-[(3S)-1-(dimethylsulfamoyl)-5-[(2-methylnaphthalen-1-yl)methyl]-4-oxo-2,3-dihydro-1,5-benzodiazepin-3-yl]-2-(methylamino)propanamide?
(2S)-N-[(3S)-1-(dimethylsulfamoyl)-5-[(2-methylnaphthalen-1-yl)methyl]-4-oxo-2,3-dihydro-1,5-benzodiazepin-3-yl]-2-(methylamino)propanamide has a molecular weight of 523.66 g/mol, XLogP of 2.40, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-[(3S)-1-(dimethylsulfamoyl)-5-[(2-methylnaphthalen-1-yl)methyl]-4-oxo-2,3-dihydro-1,5-benzodiazepin-3-yl]-2-(methylamino)propanamide is sourced from PubChem (CID 118077413), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).