(2S)-2-amino-N-[(E,3S)-1-(benzenesulfonyl)-5-phenylpent-1-en-3-yl]pentanamide

C22H28N2O3S — CID 23643986

IUPAC(2S)-2-amino-N-[(E,3S)-1-(benzenesulfonyl)-5-phenylpent-1-en-3-yl]pentanamide
SMILESCCC[C@H](N)C(=O)N[C@H](/C=C/S(=O)(=O)c1ccccc1)CCc1ccccc1
InChIInChI=1S/C22H28N2O3S/c1-2-9-21(23)22(25)24-19(15-14-18-10-5-3-6-11-18)16-17-28(26,27)20-12-7-4-8-13-20/h3-8,10-13,16-17,19,21H,2,9,14-15,23H2,1H3,(H,24,25)/b17-16+/t19-,21-/m0/s1
InChIKeyGLJZTHKUTGOBFU-LIIHMFIASA-N
MW400.54 g/mol
LogP3.22
Rot. Bonds10

About (2S)-2-amino-N-[(E,3S)-1-(benzenesulfonyl)-5-phenylpent-1-en-3-yl]pentanamide

(2S)-2-amino-N-[(E,3S)-1-(benzenesulfonyl)-5-phenylpent-1-en-3-yl]pentanamide (PubChem CID 23643986) has the molecular formula C22H28N2O3S and a molecular weight of 400.54 g/mol. Its IUPAC name is (2S)-2-amino-N-[(E,3S)-1-(benzenesulfonyl)-5-phenylpent-1-en-3-yl]pentanamide.

Molecular Properties

Compound Name(2S)-2-amino-N-[(E,3S)-1-(benzenesulfonyl)-5-phenylpent-1-en-3-yl]pentanamide
PubChem CID23643986
Molecular FormulaC22H28N2O3S
Molecular Weight400.54 g/mol
Exact Mass400.18
IUPAC Name(2S)-2-amino-N-[(E,3S)-1-(benzenesulfonyl)-5-phenylpent-1-en-3-yl]pentanamide
SMILESCCC[C@H](N)C(=O)N[C@H](/C=C/S(=O)(=O)c1ccccc1)CCc1ccccc1
InChIInChI=1S/C22H28N2O3S/c1-2-9-21(23)22(25)24-19(15-14-18-10-5-3-6-11-18)16-17-28(26,27)20-12-7-4-8-13-20/h3-8,10-13,16-17,19,21H,2,9,14-15,23H2,1H3,(H,24,25)/b17-16+/t19-,21-/m0/s1
InChIKeyGLJZTHKUTGOBFU-LIIHMFIASA-N
XLogP3.22
TPSA89.26 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.54
LogP ≤ 53.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-amino-N-[(E,3S)-1-(benzenesulfonyl)-5-phenylpent-1-en-3-yl]pentanamide?
The IUPAC name of (2S)-2-amino-N-[(E,3S)-1-(benzenesulfonyl)-5-phenylpent-1-en-3-yl]pentanamide (CID 23643986) is (2S)-2-amino-N-[(E,3S)-1-(benzenesulfonyl)-5-phenylpent-1-en-3-yl]pentanamide.
What is the SMILES notation for (2S)-2-amino-N-[(E,3S)-1-(benzenesulfonyl)-5-phenylpent-1-en-3-yl]pentanamide?
The canonical SMILES for (2S)-2-amino-N-[(E,3S)-1-(benzenesulfonyl)-5-phenylpent-1-en-3-yl]pentanamide is CCC[C@H](N)C(=O)N[C@H](/C=C/S(=O)(=O)c1ccccc1)CCc1ccccc1.
What is the InChIKey of (2S)-2-amino-N-[(E,3S)-1-(benzenesulfonyl)-5-phenylpent-1-en-3-yl]pentanamide?
The InChIKey is GLJZTHKUTGOBFU-LIIHMFIASA-N. The full InChI is InChI=1S/C22H28N2O3S/c1-2-9-21(23)22(25)24-19(15-14-18-10-5-3-6-11-18)16-17-28(26,27)20-12-7-4-8-13-20/h3-8,10-13,16-17,19,21H,2,9,14-15,23H2,1H3,(H,24,25)/b17-16+/t19-,21-/m0/s1.
What are the key properties of (2S)-2-amino-N-[(E,3S)-1-(benzenesulfonyl)-5-phenylpent-1-en-3-yl]pentanamide?
(2S)-2-amino-N-[(E,3S)-1-(benzenesulfonyl)-5-phenylpent-1-en-3-yl]pentanamide has a molecular weight of 400.54 g/mol, XLogP of 3.22, 10 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-amino-N-[(E,3S)-1-(benzenesulfonyl)-5-phenylpent-1-en-3-yl]pentanamide is sourced from PubChem (CID 23643986), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).