(2S)-6-amino-N-[3-(2-hydroxyacetyl)phenyl]-2-[2-oxo-3-[1-(2-prop-2-enoxynaphthalen-1-yl)naphthalen-2-yl]oxypropyl]hexanamide

C40H40N2O6 — CID 58560193

About (2S)-6-amino-N-[3-(2-hydroxyacetyl)phenyl]-2-[2-oxo-3-[1-(2-prop-2-enoxynaphthalen-1-yl)naphthalen-2-yl]oxypropyl]hexanamide

(2S)-6-amino-N-[3-(2-hydroxyacetyl)phenyl]-2-[2-oxo-3-[1-(2-prop-2-enoxynaphthalen-1-yl)naphthalen-2-yl]oxypropyl]hexanamide (PubChem CID 58560193) has the molecular formula C40H40N2O6 and a molecular weight of 644.77 g/mol. Its IUPAC name is (2S)-6-amino-N-[3-(2-hydroxyacetyl)phenyl]-2-[2-oxo-3-[1-(2-prop-2-enoxynaphthalen-1-yl)naphthalen-2-yl]oxypropyl]hexanamide.

Molecular Properties

• Compound Name: (2S)-6-amino-N-[3-(2-hydroxyacetyl)phenyl]-2-[2-oxo-3-[1-(2-prop-2-enoxynaphthalen-1-yl)naphthalen-2-yl]oxypropyl]hexanamide
• PubChem CID: 58560193
• Molecular Formula: C40H40N2O6
• Molecular Weight: 644.77 g/mol
• Exact Mass: 644.29
• IUPAC Name: (2S)-6-amino-N-[3-(2-hydroxyacetyl)phenyl]-2-[2-oxo-3-[1-(2-prop-2-enoxynaphthalen-1-yl)naphthalen-2-yl]oxypropyl]hexanamide
• SMILES: C=CCOc1ccc2ccccc2c1-c1c(OCC(=O)C[C@H](CCCCN)C(=O)Nc2cccc(C(=O)CO)c2)ccc2ccccc12
• InChI: InChI=1S/C40H40N2O6/c1-2-22-47-36-19-17-27-10-3-5-15-33(27)38(36)39-34-16-6-4-11-28(34)18-20-37(39)48-26-32(44)24-30(12-7-8-21-41)40(46)42-31-14-9-13-29(23-31)35(45)25-43/h2-6,9-11,13-20,23,30,43H,1,7-8,12,21-22,24-26,41H2,(H,42,46)/t30-/m0/s1
• InChIKey: POKSNIVXJRXUTE-PMERELPUSA-N
• XLogP: 7.12
• TPSA: 127.95 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 17
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	644.77
LogP ≤ 5	7.12
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (2S)-6-amino-N-[3-(2-hydroxyacetyl)phenyl]-2-[2-oxo-3-[1-(2-prop-2-enoxynaphthalen-1-yl)naphthalen-2-yl]oxypropyl]hexanamide?

The IUPAC name of (2S)-6-amino-N-[3-(2-hydroxyacetyl)phenyl]-2-[2-oxo-3-[1-(2-prop-2-enoxynaphthalen-1-yl)naphthalen-2-yl]oxypropyl]hexanamide (CID 58560193) is (2S)-6-amino-N-[3-(2-hydroxyacetyl)phenyl]-2-[2-oxo-3-[1-(2-prop-2-enoxynaphthalen-1-yl)naphthalen-2-yl]oxypropyl]hexanamide.

What is the SMILES notation for (2S)-6-amino-N-[3-(2-hydroxyacetyl)phenyl]-2-[2-oxo-3-[1-(2-prop-2-enoxynaphthalen-1-yl)naphthalen-2-yl]oxypropyl]hexanamide?

The canonical SMILES for (2S)-6-amino-N-[3-(2-hydroxyacetyl)phenyl]-2-[2-oxo-3-[1-(2-prop-2-enoxynaphthalen-1-yl)naphthalen-2-yl]oxypropyl]hexanamide is C=CCOc1ccc2ccccc2c1-c1c(OCC(=O)C[C@H](CCCCN)C(=O)Nc2cccc(C(=O)CO)c2)ccc2ccccc12.

What is the InChIKey of (2S)-6-amino-N-[3-(2-hydroxyacetyl)phenyl]-2-[2-oxo-3-[1-(2-prop-2-enoxynaphthalen-1-yl)naphthalen-2-yl]oxypropyl]hexanamide?

The InChIKey is POKSNIVXJRXUTE-PMERELPUSA-N. The full InChI is InChI=1S/C40H40N2O6/c1-2-22-47-36-19-17-27-10-3-5-15-33(27)38(36)39-34-16-6-4-11-28(34)18-20-37(39)48-26-32(44)24-30(12-7-8-21-41)40(46)42-31-14-9-13-29(23-31)35(45)25-43/h2-6,9-11,13-20,23,30,43H,1,7-8,12,21-22,24-26,41H2,(H,42,46)/t30-/m0/s1.

What are the key properties of (2S)-6-amino-N-[3-(2-hydroxyacetyl)phenyl]-2-[2-oxo-3-[1-(2-prop-2-enoxynaphthalen-1-yl)naphthalen-2-yl]oxypropyl]hexanamide?

(2S)-6-amino-N-[3-(2-hydroxyacetyl)phenyl]-2-[2-oxo-3-[1-(2-prop-2-enoxynaphthalen-1-yl)naphthalen-2-yl]oxypropyl]hexanamide has a molecular weight of 644.77 g/mol, XLogP of 7.12, 17 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-6-amino-N-[3-(2-hydroxyacetyl)phenyl]-2-[2-oxo-3-[1-(2-prop-2-enoxynaphthalen-1-yl)naphthalen-2-yl]oxypropyl]hexanamide is sourced from PubChem (CID 58560193), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).