(2R)-N-[(2S)-1-[(2-amino-3H-benzimidazol-5-yl)methylamino]-1-oxopropan-2-yl]-2-(benzylsulfonylamino)-3-hydroxypropanamide

C21H26N6O5S — CID 10277117

IUPAC(2R)-N-[(2S)-1-[(2-amino-3H-benzimidazol-5-yl)methylamino]-1-oxopropan-2-yl]-2-(benzylsulfonylamino)-3-hydroxypropanamide
SMILESC[C@H](NC(=O)[C@@H](CO)NS(=O)(=O)Cc1ccccc1)C(=O)NCc1ccc2nc(N)[nH]c2c1
InChIInChI=1S/C21H26N6O5S/c1-13(19(29)23-10-15-7-8-16-17(9-15)26-21(22)25-16)24-20(30)18(11-28)27-33(31,32)12-14-5-3-2-4-6-14/h2-9,13,18,27-28H,10-12H2,1H3,(H,23,29)(H,24,30)(H3,22,25,26)/t13-,18+/m0/s1
InChIKeyGEFZVTIBFOUJFE-SCLBCKFNSA-N
MW474.54 g/mol
LogP-0.25
Rot. Bonds10

About (2R)-N-[(2S)-1-[(2-amino-3H-benzimidazol-5-yl)methylamino]-1-oxopropan-2-yl]-2-(benzylsulfonylamino)-3-hydroxypropanamide

(2R)-N-[(2S)-1-[(2-amino-3H-benzimidazol-5-yl)methylamino]-1-oxopropan-2-yl]-2-(benzylsulfonylamino)-3-hydroxypropanamide (PubChem CID 10277117) has the molecular formula C21H26N6O5S and a molecular weight of 474.54 g/mol. Its IUPAC name is (2R)-N-[(2S)-1-[(2-amino-3H-benzimidazol-5-yl)methylamino]-1-oxopropan-2-yl]-2-(benzylsulfonylamino)-3-hydroxypropanamide.

Molecular Properties

Compound Name(2R)-N-[(2S)-1-[(2-amino-3H-benzimidazol-5-yl)methylamino]-1-oxopropan-2-yl]-2-(benzylsulfonylamino)-3-hydroxypropanamide
PubChem CID10277117
Molecular FormulaC21H26N6O5S
Molecular Weight474.54 g/mol
Exact Mass474.17
IUPAC Name(2R)-N-[(2S)-1-[(2-amino-3H-benzimidazol-5-yl)methylamino]-1-oxopropan-2-yl]-2-(benzylsulfonylamino)-3-hydroxypropanamide
SMILESC[C@H](NC(=O)[C@@H](CO)NS(=O)(=O)Cc1ccccc1)C(=O)NCc1ccc2nc(N)[nH]c2c1
InChIInChI=1S/C21H26N6O5S/c1-13(19(29)23-10-15-7-8-16-17(9-15)26-21(22)25-16)24-20(30)18(11-28)27-33(31,32)12-14-5-3-2-4-6-14/h2-9,13,18,27-28H,10-12H2,1H3,(H,23,29)(H,24,30)(H3,22,25,26)/t13-,18+/m0/s1
InChIKeyGEFZVTIBFOUJFE-SCLBCKFNSA-N
XLogP-0.25
TPSA179.30 Ų
H-Bond Donors6
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500474.54
LogP ≤ 5-0.25
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 107

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Related Compounds

(2R)-2-amino-N-[(2R)-1-[(2-amino-3H-benzimidazol-5-yl)methylamino]-1-oxopropan-2-yl]-4-phenylbutanamide
CID 156851596
(2R)-N-[(2S)-1-[3-(2-amino-1H-imidazol-5-yl)propylamino]-1-oxopropan-2-yl]-2-(benzylsulfonylamino)-3-hydroxypropanamide
CID 10297770
2-[[2-(benzylsulfonylamino)-3-hydroxypropanoyl]amino]-N-[(4-carbamimidoylphenyl)methyl]-4-phenylbutanamide
CID 72946951
(2S)-2-methoxy-N-[(2-methyl-3H-benzimidazol-5-yl)methyl]-2-phenylacetamide
CID 99995565
benzyl N-[N'-[4-[[(2S)-2-[[(2R)-2-(benzylsulfonylamino)-3-hydroxypropanoyl]amino]propanoyl]amino]butyl]-N-phenoxycarbonylcarbamimidoyl]carbamate
CID 10190250
(2S)-2-[[2-(benzylsulfonylamino)-3-[(2-methylpropan-2-yl)oxy]propanoyl]amino]propanoic acid
CID 71198862
N-[(2-propan-2-yl-3H-benzimidazol-5-yl)methyl]benzamide
CID 110785727
2-(butylsulfonylamino)-N-[1-[(4-carbamimidoylphenyl)methylamino]-1-oxopropan-2-yl]-3-hydroxypropanamide
CID 21131918
2-[(2-aminoacetyl)amino]-N-benzylpropanamide
CID 119304547
2-(benzylsulfonylamino)-N-[2-[(4-carbamimidoylphenyl)methylamino]-2-oxoethyl]-3-hydroxypropanamide
CID 21145397
N-[(2S)-2-[[(2R)-2-(benzylsulfonylamino)-3-hydroxypropanoyl]amino]-3-hydroxypropanoyl]-4-carbamimidoylbenzamide
CID 66752758
2-[4-[[1-[[1-[[2-(aminomethyl)-5-chlorophenyl]methylamino]-3-hydroxy-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]sulfamoylmethyl]phenyl]acetic acid
CID 143425723

Frequently Asked Questions

What is the IUPAC name of (2R)-N-[(2S)-1-[(2-amino-3H-benzimidazol-5-yl)methylamino]-1-oxopropan-2-yl]-2-(benzylsulfonylamino)-3-hydroxypropanamide?
The IUPAC name of (2R)-N-[(2S)-1-[(2-amino-3H-benzimidazol-5-yl)methylamino]-1-oxopropan-2-yl]-2-(benzylsulfonylamino)-3-hydroxypropanamide (CID 10277117) is (2R)-N-[(2S)-1-[(2-amino-3H-benzimidazol-5-yl)methylamino]-1-oxopropan-2-yl]-2-(benzylsulfonylamino)-3-hydroxypropanamide.
What is the SMILES notation for (2R)-N-[(2S)-1-[(2-amino-3H-benzimidazol-5-yl)methylamino]-1-oxopropan-2-yl]-2-(benzylsulfonylamino)-3-hydroxypropanamide?
The canonical SMILES for (2R)-N-[(2S)-1-[(2-amino-3H-benzimidazol-5-yl)methylamino]-1-oxopropan-2-yl]-2-(benzylsulfonylamino)-3-hydroxypropanamide is C[C@H](NC(=O)[C@@H](CO)NS(=O)(=O)Cc1ccccc1)C(=O)NCc1ccc2nc(N)[nH]c2c1.
What is the InChIKey of (2R)-N-[(2S)-1-[(2-amino-3H-benzimidazol-5-yl)methylamino]-1-oxopropan-2-yl]-2-(benzylsulfonylamino)-3-hydroxypropanamide?
The InChIKey is GEFZVTIBFOUJFE-SCLBCKFNSA-N. The full InChI is InChI=1S/C21H26N6O5S/c1-13(19(29)23-10-15-7-8-16-17(9-15)26-21(22)25-16)24-20(30)18(11-28)27-33(31,32)12-14-5-3-2-4-6-14/h2-9,13,18,27-28H,10-12H2,1H3,(H,23,29)(H,24,30)(H3,22,25,26)/t13-,18+/m0/s1.
What are the key properties of (2R)-N-[(2S)-1-[(2-amino-3H-benzimidazol-5-yl)methylamino]-1-oxopropan-2-yl]-2-(benzylsulfonylamino)-3-hydroxypropanamide?
(2R)-N-[(2S)-1-[(2-amino-3H-benzimidazol-5-yl)methylamino]-1-oxopropan-2-yl]-2-(benzylsulfonylamino)-3-hydroxypropanamide has a molecular weight of 474.54 g/mol, XLogP of -0.25, 10 rotatable bonds, 6 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-N-[(2S)-1-[(2-amino-3H-benzimidazol-5-yl)methylamino]-1-oxopropan-2-yl]-2-(benzylsulfonylamino)-3-hydroxypropanamide is sourced from PubChem (CID 10277117), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).