N'-amino-2-[4-[(2R)-2-[(E)-3-hydroxy-4-phenylbut-1-enyl]-5-oxopyrrolidin-1-yl]butylsulfanyl]ethanimidamide

C20H30N4O2S — CID 142250336

IUPACN'-amino-2-[4-[(2R)-2-[(E)-3-hydroxy-4-phenylbut-1-enyl]-5-oxopyrrolidin-1-yl]butylsulfanyl]ethanimidamide
SMILESN/N=C(\N)CSCCCCN1C(=O)CC[C@@H]1/C=C/C(O)Cc1ccccc1
InChIInChI=1S/C20H30N4O2S/c21-19(23-22)15-27-13-5-4-12-24-17(9-11-20(24)26)8-10-18(25)14-16-6-2-1-3-7-16/h1-3,6-8,10,17-18,25H,4-5,9,11-15,22H2,(H2,21,23)/b10-8+/t17-,18?/m0/s1
InChIKeyUNPURTHNIDUAKW-NBGZVGPFSA-N
MW390.55 g/mol
LogP1.88
Rot. Bonds11

About N'-amino-2-[4-[(2R)-2-[(E)-3-hydroxy-4-phenylbut-1-enyl]-5-oxopyrrolidin-1-yl]butylsulfanyl]ethanimidamide

N'-amino-2-[4-[(2R)-2-[(E)-3-hydroxy-4-phenylbut-1-enyl]-5-oxopyrrolidin-1-yl]butylsulfanyl]ethanimidamide (PubChem CID 142250336) has the molecular formula C20H30N4O2S and a molecular weight of 390.55 g/mol. Its IUPAC name is N'-amino-2-[4-[(2R)-2-[(E)-3-hydroxy-4-phenylbut-1-enyl]-5-oxopyrrolidin-1-yl]butylsulfanyl]ethanimidamide.

Molecular Properties

Compound NameN'-amino-2-[4-[(2R)-2-[(E)-3-hydroxy-4-phenylbut-1-enyl]-5-oxopyrrolidin-1-yl]butylsulfanyl]ethanimidamide
PubChem CID142250336
Molecular FormulaC20H30N4O2S
Molecular Weight390.55 g/mol
Exact Mass390.21
IUPAC NameN'-amino-2-[4-[(2R)-2-[(E)-3-hydroxy-4-phenylbut-1-enyl]-5-oxopyrrolidin-1-yl]butylsulfanyl]ethanimidamide
SMILESN/N=C(\N)CSCCCCN1C(=O)CC[C@@H]1/C=C/C(O)Cc1ccccc1
InChIInChI=1S/C20H30N4O2S/c21-19(23-22)15-27-13-5-4-12-24-17(9-11-20(24)26)8-10-18(25)14-16-6-2-1-3-7-16/h1-3,6-8,10,17-18,25H,4-5,9,11-15,22H2,(H2,21,23)/b10-8+/t17-,18?/m0/s1
InChIKeyUNPURTHNIDUAKW-NBGZVGPFSA-N
XLogP1.88
TPSA104.94 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.55
LogP ≤ 51.88
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

3-[(2R)-2-[(E)-3-hydroxy-4-phenylbut-1-enyl]-6-oxopiperidin-1-yl]propylsulfanylmethylsulfanylformic acid
CID 89291005
ethyl 7-[(2R)-2-[(3R)-3-hydroxy-4-phenylbut-1-enyl]-5-oxopyrrolidin-1-yl]heptanoate
CID 141126476
4-[2-[(2R)-2-[(E,3S)-4-(4-aminophenyl)-3-hydroxybut-1-enyl]-5-oxopyrrolidin-1-yl]ethylsulfanyl]butanoic acid
CID 10135142
4-[2-[(2R)-2-[(3S)-4-(3-aminophenyl)-3-hydroxybut-1-enyl]-5-oxopyrrolidin-1-yl]ethylsulfanyl]butanoic acid
CID 91478969
7-[(2R)-2-[(3S)-3-hydroxy-4-(3-phenylphenyl)but-1-enyl]-5-oxopyrrolidin-1-yl]heptanoic acid
CID 91564388
7-[(2R)-2-[(3S)-4-(3-chlorophenyl)-3-hydroxybut-1-enyl]-5-oxopyrrolidin-1-yl]heptanoic acid
CID 20599056
(5R)-5-[(Z,3R)-3-hydroxy-4-phenylbut-1-enyl]-1-[6-(2H-tetrazol-5-yl)hexyl]pyrrolidin-2-one
CID 122173128
5-(3-hydroxy-4-phenylbut-1-enyl)-1-[6-(2H-tetrazol-5-yl)hexyl]pyrrolidin-2-one
CID 53394003
(5R)-1-[2-(4-hydroxybutylsulfanyl)ethyl]-5-[(3S)-3-hydroxy-4-(3-methylphenyl)but-1-enyl]pyrrolidin-2-one
CID 91423369
4-[2-[(2R)-2-[3-hydroxy-4-[3-(trifluoromethyl)phenyl]but-1-enyl]-5-oxopyrrolidin-1-yl]ethylsulfanyl]butanoic acid
CID 69340802
4-[2-[(2R)-2-[(E,3S)-3-hydroxy-4-[3-(methoxymethyl)phenyl]but-1-enyl]-5-oxopyrrolidin-1-yl]ethylsulfanyl]butanoic acid
CID 56834112
(5R)-5-[(3S)-4-(3-chlorophenyl)-3-hydroxybut-1-enyl]-1-[2-(4-methoxybutylsulfanyl)ethyl]pyrrolidin-2-one
CID 90949425

Frequently Asked Questions

What is the IUPAC name of N'-amino-2-[4-[(2R)-2-[(E)-3-hydroxy-4-phenylbut-1-enyl]-5-oxopyrrolidin-1-yl]butylsulfanyl]ethanimidamide?
The IUPAC name of N'-amino-2-[4-[(2R)-2-[(E)-3-hydroxy-4-phenylbut-1-enyl]-5-oxopyrrolidin-1-yl]butylsulfanyl]ethanimidamide (CID 142250336) is N'-amino-2-[4-[(2R)-2-[(E)-3-hydroxy-4-phenylbut-1-enyl]-5-oxopyrrolidin-1-yl]butylsulfanyl]ethanimidamide.
What is the SMILES notation for N'-amino-2-[4-[(2R)-2-[(E)-3-hydroxy-4-phenylbut-1-enyl]-5-oxopyrrolidin-1-yl]butylsulfanyl]ethanimidamide?
The canonical SMILES for N'-amino-2-[4-[(2R)-2-[(E)-3-hydroxy-4-phenylbut-1-enyl]-5-oxopyrrolidin-1-yl]butylsulfanyl]ethanimidamide is N/N=C(\N)CSCCCCN1C(=O)CC[C@@H]1/C=C/C(O)Cc1ccccc1.
What is the InChIKey of N'-amino-2-[4-[(2R)-2-[(E)-3-hydroxy-4-phenylbut-1-enyl]-5-oxopyrrolidin-1-yl]butylsulfanyl]ethanimidamide?
The InChIKey is UNPURTHNIDUAKW-NBGZVGPFSA-N. The full InChI is InChI=1S/C20H30N4O2S/c21-19(23-22)15-27-13-5-4-12-24-17(9-11-20(24)26)8-10-18(25)14-16-6-2-1-3-7-16/h1-3,6-8,10,17-18,25H,4-5,9,11-15,22H2,(H2,21,23)/b10-8+/t17-,18?/m0/s1.
What are the key properties of N'-amino-2-[4-[(2R)-2-[(E)-3-hydroxy-4-phenylbut-1-enyl]-5-oxopyrrolidin-1-yl]butylsulfanyl]ethanimidamide?
N'-amino-2-[4-[(2R)-2-[(E)-3-hydroxy-4-phenylbut-1-enyl]-5-oxopyrrolidin-1-yl]butylsulfanyl]ethanimidamide has a molecular weight of 390.55 g/mol, XLogP of 1.88, 11 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N'-amino-2-[4-[(2R)-2-[(E)-3-hydroxy-4-phenylbut-1-enyl]-5-oxopyrrolidin-1-yl]butylsulfanyl]ethanimidamide is sourced from PubChem (CID 142250336), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).