(3S)-3-[(2S)-2-amino-3-(1H-benzimidazol-2-yl)-3-oxopropyl]pyrrolidin-2-one

C14H16N4O2 — CID 162695418

IUPAC(3S)-3-[(2S)-2-amino-3-(1H-benzimidazol-2-yl)-3-oxopropyl]pyrrolidin-2-one
SMILESN[C@@H](C[C@@H]1CCNC1=O)C(=O)c1nc2ccccc2[nH]1
InChIInChI=1S/C14H16N4O2/c15-9(7-8-5-6-16-14(8)20)12(19)13-17-10-3-1-2-4-11(10)18-13/h1-4,8-9H,5-7,15H2,(H,16,20)(H,17,18)/t8-,9-/m0/s1
InChIKeyQXWLBOUSIVCRAD-IUCAKERBSA-N
MW272.31 g/mol
LogP0.60
Rot. Bonds4

About (3S)-3-[(2S)-2-amino-3-(1H-benzimidazol-2-yl)-3-oxopropyl]pyrrolidin-2-one

(3S)-3-[(2S)-2-amino-3-(1H-benzimidazol-2-yl)-3-oxopropyl]pyrrolidin-2-one (PubChem CID 162695418) has the molecular formula C14H16N4O2 and a molecular weight of 272.31 g/mol. Its IUPAC name is (3S)-3-[(2S)-2-amino-3-(1H-benzimidazol-2-yl)-3-oxopropyl]pyrrolidin-2-one.

Molecular Properties

Compound Name(3S)-3-[(2S)-2-amino-3-(1H-benzimidazol-2-yl)-3-oxopropyl]pyrrolidin-2-one
PubChem CID162695418
Molecular FormulaC14H16N4O2
Molecular Weight272.31 g/mol
Exact Mass272.13
IUPAC Name(3S)-3-[(2S)-2-amino-3-(1H-benzimidazol-2-yl)-3-oxopropyl]pyrrolidin-2-one
SMILESN[C@@H](C[C@@H]1CCNC1=O)C(=O)c1nc2ccccc2[nH]1
InChIInChI=1S/C14H16N4O2/c15-9(7-8-5-6-16-14(8)20)12(19)13-17-10-3-1-2-4-11(10)18-13/h1-4,8-9H,5-7,15H2,(H,16,20)(H,17,18)/t8-,9-/m0/s1
InChIKeyQXWLBOUSIVCRAD-IUCAKERBSA-N
XLogP0.60
TPSA100.87 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.31
LogP ≤ 50.60
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

(2R)-N-[(2S)-1-amino-1-oxo-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl]-2-[2-(1H-benzimidazol-2-yl)-2-oxoethyl]-4-methylpentanamide
CID 158424340
ethyl (E)-4-(1H-benzimidazole-2-carbonylamino)-5-(2-oxopyrrolidin-3-yl)pent-2-enoate
CID 20595618
methyl (2S)-2-[[(2R)-2-[2-(1H-benzimidazol-2-yl)-2-oxoethyl]-4-methylpentanoyl]amino]-3-[(3S)-2-oxopyrrolidin-3-yl]propanoate
CID 158424341
(2R)-2,6-diamino-1-(1H-benzimidazol-2-yl)hexan-1-one
CID 173214158
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
2-amino-3-(2-oxopyrrolidin-3-yl)propanamide
CID 166112267
(2R)-N-[(2S)-1-amino-1-oxo-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl]-2-[2-(1H-benzimidazol-2-yl)-2-oxoethyl]-4-methylpentanamide;1H-benzimidazole-2-carboxylic acid;(2R)-2-[2-(1H-benzimidazol-2-yl)-2-oxoethyl]-N-[(1S)-1-cyano-2-[(3S)-2-oxopyrrolidin-3-yl]ethyl]-4-methylpentanamide;methyl (2S)-2-[[(2S)-2-amino-4-methylpentanoyl]amino]-3-[(3S)-2-oxopyrrolidin-3-yl]propanoate;methyl (2S)-2-[[(2R)-2-[2-(1H-benzimidazol-2-yl)-2-oxoethyl]-4-methylpentanoyl]amino]-3-[(3S)-2-oxopyrrolidin-3-yl]propanoate
CID 158424338
(3S)-3-(2-amino-4-chloro-3-oxobutyl)pyrrolidin-2-one
CID 143139104
N-[(2S)-1-[[(1S)-1-cyano-2-[(3S)-2-oxopiperidin-3-yl]ethyl]amino]-3-cyclopropyl-1-oxopropan-2-yl]-1H-benzimidazole-2-carboxamide
CID 164544191
2-amino-3-(2-oxopyrrolidin-3-yl)propanamide;prop-1-ene
CID 166112266
(2R)-N-[(2S)-1-amino-1-oxo-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl]-2-[2-(1H-imidazo[4,5-b]pyridin-2-yl)-2-oxoethyl]-4-methylpentanamide
CID 163654126

Frequently Asked Questions

What is the IUPAC name of (3S)-3-[(2S)-2-amino-3-(1H-benzimidazol-2-yl)-3-oxopropyl]pyrrolidin-2-one?
The IUPAC name of (3S)-3-[(2S)-2-amino-3-(1H-benzimidazol-2-yl)-3-oxopropyl]pyrrolidin-2-one (CID 162695418) is (3S)-3-[(2S)-2-amino-3-(1H-benzimidazol-2-yl)-3-oxopropyl]pyrrolidin-2-one.
What is the SMILES notation for (3S)-3-[(2S)-2-amino-3-(1H-benzimidazol-2-yl)-3-oxopropyl]pyrrolidin-2-one?
The canonical SMILES for (3S)-3-[(2S)-2-amino-3-(1H-benzimidazol-2-yl)-3-oxopropyl]pyrrolidin-2-one is N[C@@H](C[C@@H]1CCNC1=O)C(=O)c1nc2ccccc2[nH]1.
What is the InChIKey of (3S)-3-[(2S)-2-amino-3-(1H-benzimidazol-2-yl)-3-oxopropyl]pyrrolidin-2-one?
The InChIKey is QXWLBOUSIVCRAD-IUCAKERBSA-N. The full InChI is InChI=1S/C14H16N4O2/c15-9(7-8-5-6-16-14(8)20)12(19)13-17-10-3-1-2-4-11(10)18-13/h1-4,8-9H,5-7,15H2,(H,16,20)(H,17,18)/t8-,9-/m0/s1.
What are the key properties of (3S)-3-[(2S)-2-amino-3-(1H-benzimidazol-2-yl)-3-oxopropyl]pyrrolidin-2-one?
(3S)-3-[(2S)-2-amino-3-(1H-benzimidazol-2-yl)-3-oxopropyl]pyrrolidin-2-one has a molecular weight of 272.31 g/mol, XLogP of 0.60, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-[(2S)-2-amino-3-(1H-benzimidazol-2-yl)-3-oxopropyl]pyrrolidin-2-one is sourced from PubChem (CID 162695418), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).