(3S)-3-[[(2S)-2-(1H-benzimidazole-2-carbonylamino)propanoyl]amino]-5-fluoro-4-oxopentanoic acid

C16H17FN4O5 — CID 90983656

IUPAC(3S)-3-[[(2S)-2-(1H-benzimidazole-2-carbonylamino)propanoyl]amino]-5-fluoro-4-oxopentanoic acid
SMILESC[C@H](NC(=O)c1nc2ccccc2[nH]1)C(=O)N[C@@H](CC(=O)O)C(=O)CF
InChIInChI=1S/C16H17FN4O5/c1-8(15(25)21-11(6-13(23)24)12(22)7-17)18-16(26)14-19-9-4-2-3-5-10(9)20-14/h2-5,8,11H,6-7H2,1H3,(H,18,26)(H,19,20)(H,21,25)(H,23,24)/t8-,11-/m0/s1
InChIKeyDKYUWUDLWGUYTL-KWQFWETISA-N
MW364.33 g/mol
LogP0.18
Rot. Bonds8

About (3S)-3-[[(2S)-2-(1H-benzimidazole-2-carbonylamino)propanoyl]amino]-5-fluoro-4-oxopentanoic acid

(3S)-3-[[(2S)-2-(1H-benzimidazole-2-carbonylamino)propanoyl]amino]-5-fluoro-4-oxopentanoic acid (PubChem CID 90983656) has the molecular formula C16H17FN4O5 and a molecular weight of 364.33 g/mol. Its IUPAC name is (3S)-3-[[(2S)-2-(1H-benzimidazole-2-carbonylamino)propanoyl]amino]-5-fluoro-4-oxopentanoic acid.

Molecular Properties

Compound Name(3S)-3-[[(2S)-2-(1H-benzimidazole-2-carbonylamino)propanoyl]amino]-5-fluoro-4-oxopentanoic acid
PubChem CID90983656
Molecular FormulaC16H17FN4O5
Molecular Weight364.33 g/mol
Exact Mass364.12
IUPAC Name(3S)-3-[[(2S)-2-(1H-benzimidazole-2-carbonylamino)propanoyl]amino]-5-fluoro-4-oxopentanoic acid
SMILESC[C@H](NC(=O)c1nc2ccccc2[nH]1)C(=O)N[C@@H](CC(=O)O)C(=O)CF
InChIInChI=1S/C16H17FN4O5/c1-8(15(25)21-11(6-13(23)24)12(22)7-17)18-16(26)14-19-9-4-2-3-5-10(9)20-14/h2-5,8,11H,6-7H2,1H3,(H,18,26)(H,19,20)(H,21,25)(H,23,24)/t8-,11-/m0/s1
InChIKeyDKYUWUDLWGUYTL-KWQFWETISA-N
XLogP0.18
TPSA141.25 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.33
LogP ≤ 50.18
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Analyze (3S)-3-[[(2S)-2-(1H-benzimidazole-2-carbonylamino)propanoyl]amino]-5-fluoro-4-oxopentanoic acid with MolForge

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Related Compounds

4-(1H-benzimidazol-2-yl)-3-methylbutanoic acid
CID 12789249
N-hydroxy-1H-benzimidazole-2-carboxamide
CID 21114230
5-[(1R)-1-(1H-benzimidazole-2-carbonylamino)ethyl]-3-methyl-1,2-oxazole-4-carboxylic acid
CID 75368328
5-acetyloxy-3-[2-(carbamoylamino)propanoylamino]-4-oxopentanoic acid;naphthalene
CID 67578272
N-[1-(1H-benzimidazol-2-yl)-2-methylpropyl]-2-methylbutanamide
CID 47141201
1H-benzimidazole-2-carboxylic acid;cadmium
CID 174957595
N-(1H-benzimidazol-2-yl)-1H-benzimidazole-2-carboxamide
CID 12620222
N-[(2S)-4-methyl-1-[[(2S)-1-nitroso-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl]amino]-1-oxopentan-2-yl]-1H-benzimidazole-2-carboxamide
CID 162466359
N-[4-methyl-1-[[1-(methylideneamino)-3-(2-oxopyrrolidin-3-yl)propan-2-yl]amino]-1-oxopentan-2-yl]-1H-benzimidazole-2-carboxamide
CID 166749433
3-(1H-benzimidazol-2-yl)-2-methyl-3-oxopropanenitrile
CID 163227911
N-[(2S)-1-[[(2S)-4-(benzylamino)-3,4-dioxo-1-(2-oxo-1H-pyridin-3-yl)butan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]-1H-benzimidazole-2-carboxamide
CID 169306681
N-[1-oxo-3-(4-phenylphenyl)-1-[(2,2,6,6-tetramethylpiperidin-4-yl)amino]propan-2-yl]-1H-benzimidazole-2-carboxamide
CID 141497407

Frequently Asked Questions

What is the IUPAC name of (3S)-3-[[(2S)-2-(1H-benzimidazole-2-carbonylamino)propanoyl]amino]-5-fluoro-4-oxopentanoic acid?
The IUPAC name of (3S)-3-[[(2S)-2-(1H-benzimidazole-2-carbonylamino)propanoyl]amino]-5-fluoro-4-oxopentanoic acid (CID 90983656) is (3S)-3-[[(2S)-2-(1H-benzimidazole-2-carbonylamino)propanoyl]amino]-5-fluoro-4-oxopentanoic acid.
What is the SMILES notation for (3S)-3-[[(2S)-2-(1H-benzimidazole-2-carbonylamino)propanoyl]amino]-5-fluoro-4-oxopentanoic acid?
The canonical SMILES for (3S)-3-[[(2S)-2-(1H-benzimidazole-2-carbonylamino)propanoyl]amino]-5-fluoro-4-oxopentanoic acid is C[C@H](NC(=O)c1nc2ccccc2[nH]1)C(=O)N[C@@H](CC(=O)O)C(=O)CF.
What is the InChIKey of (3S)-3-[[(2S)-2-(1H-benzimidazole-2-carbonylamino)propanoyl]amino]-5-fluoro-4-oxopentanoic acid?
The InChIKey is DKYUWUDLWGUYTL-KWQFWETISA-N. The full InChI is InChI=1S/C16H17FN4O5/c1-8(15(25)21-11(6-13(23)24)12(22)7-17)18-16(26)14-19-9-4-2-3-5-10(9)20-14/h2-5,8,11H,6-7H2,1H3,(H,18,26)(H,19,20)(H,21,25)(H,23,24)/t8-,11-/m0/s1.
What are the key properties of (3S)-3-[[(2S)-2-(1H-benzimidazole-2-carbonylamino)propanoyl]amino]-5-fluoro-4-oxopentanoic acid?
(3S)-3-[[(2S)-2-(1H-benzimidazole-2-carbonylamino)propanoyl]amino]-5-fluoro-4-oxopentanoic acid has a molecular weight of 364.33 g/mol, XLogP of 0.18, 8 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-[[(2S)-2-(1H-benzimidazole-2-carbonylamino)propanoyl]amino]-5-fluoro-4-oxopentanoic acid is sourced from PubChem (CID 90983656), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).