(2S,4S)-1-[(2S)-2-amino-5-(1,3-dihydroisoindol-2-yl)-5-oxopentanoyl]-4-fluoropyrrolidine-2-carbonitrile

C18H21FN4O2 — CID 58857934

IUPAC(2S,4S)-1-[(2S)-2-amino-5-(1,3-dihydroisoindol-2-yl)-5-oxopentanoyl]-4-fluoropyrrolidine-2-carbonitrile
SMILESN#C[C@@H]1C[C@H](F)CN1C(=O)[C@@H](N)CCC(=O)N1Cc2ccccc2C1
InChIInChI=1S/C18H21FN4O2/c19-14-7-15(8-20)23(11-14)18(25)16(21)5-6-17(24)22-9-12-3-1-2-4-13(12)10-22/h1-4,14-16H,5-7,9-11,21H2/t14-,15-,16-/m0/s1
InChIKeyGCIUKWFVVGRVCS-JYJNAYRXSA-N
MW344.39 g/mol
LogP1.10
Rot. Bonds4

About (2S,4S)-1-[(2S)-2-amino-5-(1,3-dihydroisoindol-2-yl)-5-oxopentanoyl]-4-fluoropyrrolidine-2-carbonitrile

(2S,4S)-1-[(2S)-2-amino-5-(1,3-dihydroisoindol-2-yl)-5-oxopentanoyl]-4-fluoropyrrolidine-2-carbonitrile (PubChem CID 58857934) has the molecular formula C18H21FN4O2 and a molecular weight of 344.39 g/mol. Its IUPAC name is (2S,4S)-1-[(2S)-2-amino-5-(1,3-dihydroisoindol-2-yl)-5-oxopentanoyl]-4-fluoropyrrolidine-2-carbonitrile.

Molecular Properties

Compound Name(2S,4S)-1-[(2S)-2-amino-5-(1,3-dihydroisoindol-2-yl)-5-oxopentanoyl]-4-fluoropyrrolidine-2-carbonitrile
PubChem CID58857934
Molecular FormulaC18H21FN4O2
Molecular Weight344.39 g/mol
Exact Mass344.16
IUPAC Name(2S,4S)-1-[(2S)-2-amino-5-(1,3-dihydroisoindol-2-yl)-5-oxopentanoyl]-4-fluoropyrrolidine-2-carbonitrile
SMILESN#C[C@@H]1C[C@H](F)CN1C(=O)[C@@H](N)CCC(=O)N1Cc2ccccc2C1
InChIInChI=1S/C18H21FN4O2/c19-14-7-15(8-20)23(11-14)18(25)16(21)5-6-17(24)22-9-12-3-1-2-4-13(12)10-22/h1-4,14-16H,5-7,9-11,21H2/t14-,15-,16-/m0/s1
InChIKeyGCIUKWFVVGRVCS-JYJNAYRXSA-N
XLogP1.10
TPSA90.43 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.39
LogP ≤ 51.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (2S,4S)-1-[(2S)-2-amino-5-(1,3-dihydroisoindol-2-yl)-5-oxopentanoyl]-4-fluoropyrrolidine-2-carbonitrile?
The IUPAC name of (2S,4S)-1-[(2S)-2-amino-5-(1,3-dihydroisoindol-2-yl)-5-oxopentanoyl]-4-fluoropyrrolidine-2-carbonitrile (CID 58857934) is (2S,4S)-1-[(2S)-2-amino-5-(1,3-dihydroisoindol-2-yl)-5-oxopentanoyl]-4-fluoropyrrolidine-2-carbonitrile.
What is the SMILES notation for (2S,4S)-1-[(2S)-2-amino-5-(1,3-dihydroisoindol-2-yl)-5-oxopentanoyl]-4-fluoropyrrolidine-2-carbonitrile?
The canonical SMILES for (2S,4S)-1-[(2S)-2-amino-5-(1,3-dihydroisoindol-2-yl)-5-oxopentanoyl]-4-fluoropyrrolidine-2-carbonitrile is N#C[C@@H]1C[C@H](F)CN1C(=O)[C@@H](N)CCC(=O)N1Cc2ccccc2C1.
What is the InChIKey of (2S,4S)-1-[(2S)-2-amino-5-(1,3-dihydroisoindol-2-yl)-5-oxopentanoyl]-4-fluoropyrrolidine-2-carbonitrile?
The InChIKey is GCIUKWFVVGRVCS-JYJNAYRXSA-N. The full InChI is InChI=1S/C18H21FN4O2/c19-14-7-15(8-20)23(11-14)18(25)16(21)5-6-17(24)22-9-12-3-1-2-4-13(12)10-22/h1-4,14-16H,5-7,9-11,21H2/t14-,15-,16-/m0/s1.
What are the key properties of (2S,4S)-1-[(2S)-2-amino-5-(1,3-dihydroisoindol-2-yl)-5-oxopentanoyl]-4-fluoropyrrolidine-2-carbonitrile?
(2S,4S)-1-[(2S)-2-amino-5-(1,3-dihydroisoindol-2-yl)-5-oxopentanoyl]-4-fluoropyrrolidine-2-carbonitrile has a molecular weight of 344.39 g/mol, XLogP of 1.10, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,4S)-1-[(2S)-2-amino-5-(1,3-dihydroisoindol-2-yl)-5-oxopentanoyl]-4-fluoropyrrolidine-2-carbonitrile is sourced from PubChem (CID 58857934), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).