(2S)-N-[(1S)-1-(1H-benzimidazol-2-yl)-3-methylsulfanylpropyl]-2-(benzylsulfonylamino)propanamide

C21H26N4O3S2 — CID 51966027

IUPAC(2S)-N-[(1S)-1-(1H-benzimidazol-2-yl)-3-methylsulfanylpropyl]-2-(benzylsulfonylamino)propanamide
SMILESCSCC[C@H](NC(=O)[C@H](C)NS(=O)(=O)Cc1ccccc1)c1nc2ccccc2[nH]1
InChIInChI=1S/C21H26N4O3S2/c1-15(25-30(27,28)14-16-8-4-3-5-9-16)21(26)24-19(12-13-29-2)20-22-17-10-6-7-11-18(17)23-20/h3-11,15,19,25H,12-14H2,1-2H3,(H,22,23)(H,24,26)/t15-,19-/m0/s1
InChIKeyGJQRZPAHKGJJOY-KXBFYZLASA-N
MW446.60 g/mol
LogP2.98
Rot. Bonds10

About (2S)-N-[(1S)-1-(1H-benzimidazol-2-yl)-3-methylsulfanylpropyl]-2-(benzylsulfonylamino)propanamide

(2S)-N-[(1S)-1-(1H-benzimidazol-2-yl)-3-methylsulfanylpropyl]-2-(benzylsulfonylamino)propanamide (PubChem CID 51966027) has the molecular formula C21H26N4O3S2 and a molecular weight of 446.60 g/mol. Its IUPAC name is (2S)-N-[(1S)-1-(1H-benzimidazol-2-yl)-3-methylsulfanylpropyl]-2-(benzylsulfonylamino)propanamide.

Molecular Properties

Compound Name(2S)-N-[(1S)-1-(1H-benzimidazol-2-yl)-3-methylsulfanylpropyl]-2-(benzylsulfonylamino)propanamide
PubChem CID51966027
Molecular FormulaC21H26N4O3S2
Molecular Weight446.60 g/mol
Exact Mass446.14
IUPAC Name(2S)-N-[(1S)-1-(1H-benzimidazol-2-yl)-3-methylsulfanylpropyl]-2-(benzylsulfonylamino)propanamide
SMILESCSCC[C@H](NC(=O)[C@H](C)NS(=O)(=O)Cc1ccccc1)c1nc2ccccc2[nH]1
InChIInChI=1S/C21H26N4O3S2/c1-15(25-30(27,28)14-16-8-4-3-5-9-16)21(26)24-19(12-13-29-2)20-22-17-10-6-7-11-18(17)23-20/h3-11,15,19,25H,12-14H2,1-2H3,(H,22,23)(H,24,26)/t15-,19-/m0/s1
InChIKeyGJQRZPAHKGJJOY-KXBFYZLASA-N
XLogP2.98
TPSA103.95 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.60
LogP ≤ 52.98
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

N-[(1S)-1-(1H-benzimidazol-2-yl)-3-methylsulfanylpropyl]-2-phenylacetamide
CID 2114874
2-amino-N-[1-(1H-benzimidazol-2-yl)-3-methylsulfanylpropyl]acetamide
CID 119855298
(2R)-N-[(1S)-1-(1H-benzimidazol-2-yl)-3-methylsulfanylpropyl]-2-phenylbutanamide
CID 51425732
N-[(1R)-1-(1H-benzimidazol-2-yl)-2-phenylethyl]-3-methylsulfanylpropanamide
CID 40633884
(3S)-N-[(1R)-1-(1H-benzimidazol-2-yl)-3-methylsulfanylpropyl]-3-phenylbutanamide
CID 2530693
N-[1-(1H-benzimidazol-2-yl)-3-methylsulfanylpropyl]-2-(4-methylphenyl)sulfanylpropanamide
CID 17488325
(2R)-N-[(1S)-1-(1H-benzimidazol-2-yl)-3-methylsulfanylpropyl]-2-(4-chlorophenoxy)propanamide
CID 2492250
N-[1-(1H-benzimidazol-2-yl)-3-methylsulfanylpropyl]-4-ethylbenzamide
CID 4807139
N-[1-(1H-benzimidazol-2-yl)-3-methylsulfanylpropyl]hexanamide
CID 46603847
N-[(1S)-1-(1H-benzimidazol-2-yl)-3-methylsulfanylpropyl]cyclopentanecarboxamide
CID 2531246
3-acetamido-N-[1-(1H-benzimidazol-2-yl)-3-methylsulfanylpropyl]propanamide
CID 4878970
N-[1-(1H-benzimidazol-2-yl)-3-methylsulfanylpropyl]-4-chlorobenzamide
CID 3762861

Frequently Asked Questions

What is the IUPAC name of (2S)-N-[(1S)-1-(1H-benzimidazol-2-yl)-3-methylsulfanylpropyl]-2-(benzylsulfonylamino)propanamide?
The IUPAC name of (2S)-N-[(1S)-1-(1H-benzimidazol-2-yl)-3-methylsulfanylpropyl]-2-(benzylsulfonylamino)propanamide (CID 51966027) is (2S)-N-[(1S)-1-(1H-benzimidazol-2-yl)-3-methylsulfanylpropyl]-2-(benzylsulfonylamino)propanamide.
What is the SMILES notation for (2S)-N-[(1S)-1-(1H-benzimidazol-2-yl)-3-methylsulfanylpropyl]-2-(benzylsulfonylamino)propanamide?
The canonical SMILES for (2S)-N-[(1S)-1-(1H-benzimidazol-2-yl)-3-methylsulfanylpropyl]-2-(benzylsulfonylamino)propanamide is CSCC[C@H](NC(=O)[C@H](C)NS(=O)(=O)Cc1ccccc1)c1nc2ccccc2[nH]1.
What is the InChIKey of (2S)-N-[(1S)-1-(1H-benzimidazol-2-yl)-3-methylsulfanylpropyl]-2-(benzylsulfonylamino)propanamide?
The InChIKey is GJQRZPAHKGJJOY-KXBFYZLASA-N. The full InChI is InChI=1S/C21H26N4O3S2/c1-15(25-30(27,28)14-16-8-4-3-5-9-16)21(26)24-19(12-13-29-2)20-22-17-10-6-7-11-18(17)23-20/h3-11,15,19,25H,12-14H2,1-2H3,(H,22,23)(H,24,26)/t15-,19-/m0/s1.
What are the key properties of (2S)-N-[(1S)-1-(1H-benzimidazol-2-yl)-3-methylsulfanylpropyl]-2-(benzylsulfonylamino)propanamide?
(2S)-N-[(1S)-1-(1H-benzimidazol-2-yl)-3-methylsulfanylpropyl]-2-(benzylsulfonylamino)propanamide has a molecular weight of 446.60 g/mol, XLogP of 2.98, 10 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-[(1S)-1-(1H-benzimidazol-2-yl)-3-methylsulfanylpropyl]-2-(benzylsulfonylamino)propanamide is sourced from PubChem (CID 51966027), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).