(2S)-5-(1-aminoethylideneamino)-N-benzyl-2-[[2-[(4-fluorophenyl)methylamino]acetyl]amino]pentanamide

C23H30FN5O2 — CID 59883404

IUPAC(2S)-5-(1-aminoethylideneamino)-N-benzyl-2-[[2-[(4-fluorophenyl)methylamino]acetyl]amino]pentanamide
SMILESC/C(N)=N\CCC[C@H](NC(=O)CNCc1ccc(F)cc1)C(=O)NCc1ccccc1
InChIInChI=1S/C23H30FN5O2/c1-17(25)27-13-5-8-21(23(31)28-15-18-6-3-2-4-7-18)29-22(30)16-26-14-19-9-11-20(24)12-10-19/h2-4,6-7,9-12,21,26H,5,8,13-16H2,1H3,(H2,25,27)(H,28,31)(H,29,30)/t21-/m0/s1
InChIKeyOMYYAJOWLHGWQT-NRFANRHFSA-N
MW427.52 g/mol
LogP1.87
Rot. Bonds12

About (2S)-5-(1-aminoethylideneamino)-N-benzyl-2-[[2-[(4-fluorophenyl)methylamino]acetyl]amino]pentanamide

(2S)-5-(1-aminoethylideneamino)-N-benzyl-2-[[2-[(4-fluorophenyl)methylamino]acetyl]amino]pentanamide (PubChem CID 59883404) has the molecular formula C23H30FN5O2 and a molecular weight of 427.52 g/mol. Its IUPAC name is (2S)-5-(1-aminoethylideneamino)-N-benzyl-2-[[2-[(4-fluorophenyl)methylamino]acetyl]amino]pentanamide.

Molecular Properties

Compound Name(2S)-5-(1-aminoethylideneamino)-N-benzyl-2-[[2-[(4-fluorophenyl)methylamino]acetyl]amino]pentanamide
PubChem CID59883404
Molecular FormulaC23H30FN5O2
Molecular Weight427.52 g/mol
Exact Mass427.24
IUPAC Name(2S)-5-(1-aminoethylideneamino)-N-benzyl-2-[[2-[(4-fluorophenyl)methylamino]acetyl]amino]pentanamide
SMILESC/C(N)=N\CCC[C@H](NC(=O)CNCc1ccc(F)cc1)C(=O)NCc1ccccc1
InChIInChI=1S/C23H30FN5O2/c1-17(25)27-13-5-8-21(23(31)28-15-18-6-3-2-4-7-18)29-22(30)16-26-14-19-9-11-20(24)12-10-19/h2-4,6-7,9-12,21,26H,5,8,13-16H2,1H3,(H2,25,27)(H,28,31)(H,29,30)/t21-/m0/s1
InChIKeyOMYYAJOWLHGWQT-NRFANRHFSA-N
XLogP1.87
TPSA108.61 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds12
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.52
LogP ≤ 51.87
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2S)-5-(1-aminoethylideneamino)-N-benzyl-2-[[2-[(4-fluorophenyl)methylamino]acetyl]amino]pentanamide?
The IUPAC name of (2S)-5-(1-aminoethylideneamino)-N-benzyl-2-[[2-[(4-fluorophenyl)methylamino]acetyl]amino]pentanamide (CID 59883404) is (2S)-5-(1-aminoethylideneamino)-N-benzyl-2-[[2-[(4-fluorophenyl)methylamino]acetyl]amino]pentanamide.
What is the SMILES notation for (2S)-5-(1-aminoethylideneamino)-N-benzyl-2-[[2-[(4-fluorophenyl)methylamino]acetyl]amino]pentanamide?
The canonical SMILES for (2S)-5-(1-aminoethylideneamino)-N-benzyl-2-[[2-[(4-fluorophenyl)methylamino]acetyl]amino]pentanamide is C/C(N)=N\CCC[C@H](NC(=O)CNCc1ccc(F)cc1)C(=O)NCc1ccccc1.
What is the InChIKey of (2S)-5-(1-aminoethylideneamino)-N-benzyl-2-[[2-[(4-fluorophenyl)methylamino]acetyl]amino]pentanamide?
The InChIKey is OMYYAJOWLHGWQT-NRFANRHFSA-N. The full InChI is InChI=1S/C23H30FN5O2/c1-17(25)27-13-5-8-21(23(31)28-15-18-6-3-2-4-7-18)29-22(30)16-26-14-19-9-11-20(24)12-10-19/h2-4,6-7,9-12,21,26H,5,8,13-16H2,1H3,(H2,25,27)(H,28,31)(H,29,30)/t21-/m0/s1.
What are the key properties of (2S)-5-(1-aminoethylideneamino)-N-benzyl-2-[[2-[(4-fluorophenyl)methylamino]acetyl]amino]pentanamide?
(2S)-5-(1-aminoethylideneamino)-N-benzyl-2-[[2-[(4-fluorophenyl)methylamino]acetyl]amino]pentanamide has a molecular weight of 427.52 g/mol, XLogP of 1.87, 12 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-5-(1-aminoethylideneamino)-N-benzyl-2-[[2-[(4-fluorophenyl)methylamino]acetyl]amino]pentanamide is sourced from PubChem (CID 59883404), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).