N-[(2S)-1-[[(1S)-1-(1H-benzimidazol-2-yl)-3-methylsulfanylpropyl]amino]-3-methyl-1-oxobutan-2-yl]-3-methylbenzamide

C24H30N4O2S — CID 2566629

IUPACN-[(2S)-1-[[(1S)-1-(1H-benzimidazol-2-yl)-3-methylsulfanylpropyl]amino]-3-methyl-1-oxobutan-2-yl]-3-methylbenzamide
SMILESCSCC[C@H](NC(=O)[C@@H](NC(=O)c1cccc(C)c1)C(C)C)c1nc2ccccc2[nH]1
InChIInChI=1S/C24H30N4O2S/c1-15(2)21(28-23(29)17-9-7-8-16(3)14-17)24(30)27-20(12-13-31-4)22-25-18-10-5-6-11-19(18)26-22/h5-11,14-15,20-21H,12-13H2,1-4H3,(H,25,26)(H,27,30)(H,28,29)/t20-,21-/m0/s1
InChIKeyDCSMLLDDOKFQEU-SFTDATJTSA-N
MW438.60 g/mol
LogP4.24
Rot. Bonds9

About N-[(2S)-1-[[(1S)-1-(1H-benzimidazol-2-yl)-3-methylsulfanylpropyl]amino]-3-methyl-1-oxobutan-2-yl]-3-methylbenzamide

N-[(2S)-1-[[(1S)-1-(1H-benzimidazol-2-yl)-3-methylsulfanylpropyl]amino]-3-methyl-1-oxobutan-2-yl]-3-methylbenzamide (PubChem CID 2566629) has the molecular formula C24H30N4O2S and a molecular weight of 438.60 g/mol. Its IUPAC name is N-[(2S)-1-[[(1S)-1-(1H-benzimidazol-2-yl)-3-methylsulfanylpropyl]amino]-3-methyl-1-oxobutan-2-yl]-3-methylbenzamide.

Molecular Properties

Compound NameN-[(2S)-1-[[(1S)-1-(1H-benzimidazol-2-yl)-3-methylsulfanylpropyl]amino]-3-methyl-1-oxobutan-2-yl]-3-methylbenzamide
PubChem CID2566629
Molecular FormulaC24H30N4O2S
Molecular Weight438.60 g/mol
Exact Mass438.21
IUPAC NameN-[(2S)-1-[[(1S)-1-(1H-benzimidazol-2-yl)-3-methylsulfanylpropyl]amino]-3-methyl-1-oxobutan-2-yl]-3-methylbenzamide
SMILESCSCC[C@H](NC(=O)[C@@H](NC(=O)c1cccc(C)c1)C(C)C)c1nc2ccccc2[nH]1
InChIInChI=1S/C24H30N4O2S/c1-15(2)21(28-23(29)17-9-7-8-16(3)14-17)24(30)27-20(12-13-31-4)22-25-18-10-5-6-11-19(18)26-22/h5-11,14-15,20-21H,12-13H2,1-4H3,(H,25,26)(H,27,30)(H,28,29)/t20-,21-/m0/s1
InChIKeyDCSMLLDDOKFQEU-SFTDATJTSA-N
XLogP4.24
TPSA86.88 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.60
LogP ≤ 54.24
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-[(2S)-1-[[(1S)-1-(1H-benzimidazol-2-yl)-3-methylsulfanylpropyl]amino]-3-methyl-1-oxobutan-2-yl]-3-methylbenzamide?
The IUPAC name of N-[(2S)-1-[[(1S)-1-(1H-benzimidazol-2-yl)-3-methylsulfanylpropyl]amino]-3-methyl-1-oxobutan-2-yl]-3-methylbenzamide (CID 2566629) is N-[(2S)-1-[[(1S)-1-(1H-benzimidazol-2-yl)-3-methylsulfanylpropyl]amino]-3-methyl-1-oxobutan-2-yl]-3-methylbenzamide.
What is the SMILES notation for N-[(2S)-1-[[(1S)-1-(1H-benzimidazol-2-yl)-3-methylsulfanylpropyl]amino]-3-methyl-1-oxobutan-2-yl]-3-methylbenzamide?
The canonical SMILES for N-[(2S)-1-[[(1S)-1-(1H-benzimidazol-2-yl)-3-methylsulfanylpropyl]amino]-3-methyl-1-oxobutan-2-yl]-3-methylbenzamide is CSCC[C@H](NC(=O)[C@@H](NC(=O)c1cccc(C)c1)C(C)C)c1nc2ccccc2[nH]1.
What is the InChIKey of N-[(2S)-1-[[(1S)-1-(1H-benzimidazol-2-yl)-3-methylsulfanylpropyl]amino]-3-methyl-1-oxobutan-2-yl]-3-methylbenzamide?
The InChIKey is DCSMLLDDOKFQEU-SFTDATJTSA-N. The full InChI is InChI=1S/C24H30N4O2S/c1-15(2)21(28-23(29)17-9-7-8-16(3)14-17)24(30)27-20(12-13-31-4)22-25-18-10-5-6-11-19(18)26-22/h5-11,14-15,20-21H,12-13H2,1-4H3,(H,25,26)(H,27,30)(H,28,29)/t20-,21-/m0/s1.
What are the key properties of N-[(2S)-1-[[(1S)-1-(1H-benzimidazol-2-yl)-3-methylsulfanylpropyl]amino]-3-methyl-1-oxobutan-2-yl]-3-methylbenzamide?
N-[(2S)-1-[[(1S)-1-(1H-benzimidazol-2-yl)-3-methylsulfanylpropyl]amino]-3-methyl-1-oxobutan-2-yl]-3-methylbenzamide has a molecular weight of 438.60 g/mol, XLogP of 4.24, 9 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2S)-1-[[(1S)-1-(1H-benzimidazol-2-yl)-3-methylsulfanylpropyl]amino]-3-methyl-1-oxobutan-2-yl]-3-methylbenzamide is sourced from PubChem (CID 2566629), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).