(2S)-6-amino-2-(benzylamino)-N-(2-heptoxyethyl)hexanamide

C22H39N3O2 — CID 134231375

IUPAC(2S)-6-amino-2-(benzylamino)-N-(2-heptoxyethyl)hexanamide
SMILESCCCCCCCOCCNC(=O)[C@H](CCCCN)NCc1ccccc1
InChIInChI=1S/C22H39N3O2/c1-2-3-4-5-11-17-27-18-16-24-22(26)21(14-9-10-15-23)25-19-20-12-7-6-8-13-20/h6-8,12-13,21,25H,2-5,9-11,14-19,23H2,1H3,(H,24,26)/t21-/m0/s1
InChIKeyRGOCYZSLRLXFAR-NRFANRHFSA-N
MW377.57 g/mol
LogP3.38
Rot. Bonds17

About (2S)-6-amino-2-(benzylamino)-N-(2-heptoxyethyl)hexanamide

(2S)-6-amino-2-(benzylamino)-N-(2-heptoxyethyl)hexanamide (PubChem CID 134231375) has the molecular formula C22H39N3O2 and a molecular weight of 377.57 g/mol. Its IUPAC name is (2S)-6-amino-2-(benzylamino)-N-(2-heptoxyethyl)hexanamide.

Molecular Properties

Compound Name(2S)-6-amino-2-(benzylamino)-N-(2-heptoxyethyl)hexanamide
PubChem CID134231375
Molecular FormulaC22H39N3O2
Molecular Weight377.57 g/mol
Exact Mass377.30
IUPAC Name(2S)-6-amino-2-(benzylamino)-N-(2-heptoxyethyl)hexanamide
SMILESCCCCCCCOCCNC(=O)[C@H](CCCCN)NCc1ccccc1
InChIInChI=1S/C22H39N3O2/c1-2-3-4-5-11-17-27-18-16-24-22(26)21(14-9-10-15-23)25-19-20-12-7-6-8-13-20/h6-8,12-13,21,25H,2-5,9-11,14-19,23H2,1H3,(H,24,26)/t21-/m0/s1
InChIKeyRGOCYZSLRLXFAR-NRFANRHFSA-N
XLogP3.38
TPSA76.38 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds17
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.57
LogP ≤ 53.38
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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)-6-amino-2-(benzylamino)-N-(2-heptoxyethyl)hexanamide?
The IUPAC name of (2S)-6-amino-2-(benzylamino)-N-(2-heptoxyethyl)hexanamide (CID 134231375) is (2S)-6-amino-2-(benzylamino)-N-(2-heptoxyethyl)hexanamide.
What is the SMILES notation for (2S)-6-amino-2-(benzylamino)-N-(2-heptoxyethyl)hexanamide?
The canonical SMILES for (2S)-6-amino-2-(benzylamino)-N-(2-heptoxyethyl)hexanamide is CCCCCCCOCCNC(=O)[C@H](CCCCN)NCc1ccccc1.
What is the InChIKey of (2S)-6-amino-2-(benzylamino)-N-(2-heptoxyethyl)hexanamide?
The InChIKey is RGOCYZSLRLXFAR-NRFANRHFSA-N. The full InChI is InChI=1S/C22H39N3O2/c1-2-3-4-5-11-17-27-18-16-24-22(26)21(14-9-10-15-23)25-19-20-12-7-6-8-13-20/h6-8,12-13,21,25H,2-5,9-11,14-19,23H2,1H3,(H,24,26)/t21-/m0/s1.
What are the key properties of (2S)-6-amino-2-(benzylamino)-N-(2-heptoxyethyl)hexanamide?
(2S)-6-amino-2-(benzylamino)-N-(2-heptoxyethyl)hexanamide has a molecular weight of 377.57 g/mol, XLogP of 3.38, 17 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-6-amino-2-(benzylamino)-N-(2-heptoxyethyl)hexanamide is sourced from PubChem (CID 134231375), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).