(2S)-2-amino-6-(benzylamino)-1-(1,3-dihydroisoindol-2-yl)hexan-1-one

C21H27N3O — CID 44560648

IUPAC(2S)-2-amino-6-(benzylamino)-1-(1,3-dihydroisoindol-2-yl)hexan-1-one
SMILESN[C@@H](CCCCNCc1ccccc1)C(=O)N1Cc2ccccc2C1
InChIInChI=1S/C21H27N3O/c22-20(12-6-7-13-23-14-17-8-2-1-3-9-17)21(25)24-15-18-10-4-5-11-19(18)16-24/h1-5,8-11,20,23H,6-7,12-16,22H2/t20-/m0/s1
InChIKeyBQPLGHGIYWRYCW-FQEVSTJZSA-N
MW337.47 g/mol
LogP2.82
Rot. Bonds8

About (2S)-2-amino-6-(benzylamino)-1-(1,3-dihydroisoindol-2-yl)hexan-1-one

(2S)-2-amino-6-(benzylamino)-1-(1,3-dihydroisoindol-2-yl)hexan-1-one (PubChem CID 44560648) has the molecular formula C21H27N3O and a molecular weight of 337.47 g/mol. Its IUPAC name is (2S)-2-amino-6-(benzylamino)-1-(1,3-dihydroisoindol-2-yl)hexan-1-one.

Molecular Properties

Compound Name(2S)-2-amino-6-(benzylamino)-1-(1,3-dihydroisoindol-2-yl)hexan-1-one
PubChem CID44560648
Molecular FormulaC21H27N3O
Molecular Weight337.47 g/mol
Exact Mass337.22
IUPAC Name(2S)-2-amino-6-(benzylamino)-1-(1,3-dihydroisoindol-2-yl)hexan-1-one
SMILESN[C@@H](CCCCNCc1ccccc1)C(=O)N1Cc2ccccc2C1
InChIInChI=1S/C21H27N3O/c22-20(12-6-7-13-23-14-17-8-2-1-3-9-17)21(25)24-15-18-10-4-5-11-19(18)16-24/h1-5,8-11,20,23H,6-7,12-16,22H2/t20-/m0/s1
InChIKeyBQPLGHGIYWRYCW-FQEVSTJZSA-N
XLogP2.82
TPSA58.36 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.47
LogP ≤ 52.82
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-amino-6-(benzylamino)-1-(1,3-dihydroisoindol-2-yl)hexan-1-one?
The IUPAC name of (2S)-2-amino-6-(benzylamino)-1-(1,3-dihydroisoindol-2-yl)hexan-1-one (CID 44560648) is (2S)-2-amino-6-(benzylamino)-1-(1,3-dihydroisoindol-2-yl)hexan-1-one.
What is the SMILES notation for (2S)-2-amino-6-(benzylamino)-1-(1,3-dihydroisoindol-2-yl)hexan-1-one?
The canonical SMILES for (2S)-2-amino-6-(benzylamino)-1-(1,3-dihydroisoindol-2-yl)hexan-1-one is N[C@@H](CCCCNCc1ccccc1)C(=O)N1Cc2ccccc2C1.
What is the InChIKey of (2S)-2-amino-6-(benzylamino)-1-(1,3-dihydroisoindol-2-yl)hexan-1-one?
The InChIKey is BQPLGHGIYWRYCW-FQEVSTJZSA-N. The full InChI is InChI=1S/C21H27N3O/c22-20(12-6-7-13-23-14-17-8-2-1-3-9-17)21(25)24-15-18-10-4-5-11-19(18)16-24/h1-5,8-11,20,23H,6-7,12-16,22H2/t20-/m0/s1.
What are the key properties of (2S)-2-amino-6-(benzylamino)-1-(1,3-dihydroisoindol-2-yl)hexan-1-one?
(2S)-2-amino-6-(benzylamino)-1-(1,3-dihydroisoindol-2-yl)hexan-1-one has a molecular weight of 337.47 g/mol, XLogP of 2.82, 8 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-amino-6-(benzylamino)-1-(1,3-dihydroisoindol-2-yl)hexan-1-one is sourced from PubChem (CID 44560648), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).