N-benzyl-3-[[(5R,6R)-6-[(1S)-1-hydroxypropyl]-2-methyl-7-oxo-4-thia-1-azabicyclo[3.2.0]hept-2-en-3-yl]sulfanyl]propanamide

C19H24N2O3S2 — CID 59980460

IUPACN-benzyl-3-[[(5R,6R)-6-[(1S)-1-hydroxypropyl]-2-methyl-7-oxo-4-thia-1-azabicyclo[3.2.0]hept-2-en-3-yl]sulfanyl]propanamide
SMILESCC[C@H](O)[C@@H]1C(=O)N2C(C)=C(SCCC(=O)NCc3ccccc3)S[C@H]12
InChIInChI=1S/C19H24N2O3S2/c1-3-14(22)16-17(24)21-12(2)19(26-18(16)21)25-10-9-15(23)20-11-13-7-5-4-6-8-13/h4-8,14,16,18,22H,3,9-11H2,1-2H3,(H,20,23)/t14-,16+,18+/m0/s1
InChIKeyDTOXNWAXMBKEBC-YXJHDRRASA-N
MW392.55 g/mol
LogP2.92
Rot. Bonds8

About N-benzyl-3-[[(5R,6R)-6-[(1S)-1-hydroxypropyl]-2-methyl-7-oxo-4-thia-1-azabicyclo[3.2.0]hept-2-en-3-yl]sulfanyl]propanamide

N-benzyl-3-[[(5R,6R)-6-[(1S)-1-hydroxypropyl]-2-methyl-7-oxo-4-thia-1-azabicyclo[3.2.0]hept-2-en-3-yl]sulfanyl]propanamide (PubChem CID 59980460) has the molecular formula C19H24N2O3S2 and a molecular weight of 392.55 g/mol. Its IUPAC name is N-benzyl-3-[[(5R,6R)-6-[(1S)-1-hydroxypropyl]-2-methyl-7-oxo-4-thia-1-azabicyclo[3.2.0]hept-2-en-3-yl]sulfanyl]propanamide.

Molecular Properties

Compound NameN-benzyl-3-[[(5R,6R)-6-[(1S)-1-hydroxypropyl]-2-methyl-7-oxo-4-thia-1-azabicyclo[3.2.0]hept-2-en-3-yl]sulfanyl]propanamide
PubChem CID59980460
Molecular FormulaC19H24N2O3S2
Molecular Weight392.55 g/mol
Exact Mass392.12
IUPAC NameN-benzyl-3-[[(5R,6R)-6-[(1S)-1-hydroxypropyl]-2-methyl-7-oxo-4-thia-1-azabicyclo[3.2.0]hept-2-en-3-yl]sulfanyl]propanamide
SMILESCC[C@H](O)[C@@H]1C(=O)N2C(C)=C(SCCC(=O)NCc3ccccc3)S[C@H]12
InChIInChI=1S/C19H24N2O3S2/c1-3-14(22)16-17(24)21-12(2)19(26-18(16)21)25-10-9-15(23)20-11-13-7-5-4-6-8-13/h4-8,14,16,18,22H,3,9-11H2,1-2H3,(H,20,23)/t14-,16+,18+/m0/s1
InChIKeyDTOXNWAXMBKEBC-YXJHDRRASA-N
XLogP2.92
TPSA69.64 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.55
LogP ≤ 52.92
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze N-benzyl-3-[[(5R,6R)-6-[(1S)-1-hydroxypropyl]-2-methyl-7-oxo-4-thia-1-azabicyclo[3.2.0]hept-2-en-3-yl]sulfanyl]propanamide with MolForge

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Related Compounds

N-benzyl-3-[[(5R,6R)-6-[(1S)-1-hydroxypropyl]-2-methyl-7-oxo-4-thia-1-azabicyclo[3.2.0]hept-2-en-3-yl]sulfanyl]propane-1-sulfonamide
CID 59980384
(5R,6R)-3-[3-(benzylamino)-3-oxopropyl]sulfanyl-6-[(3S)-3-dimethylsilyloxy-2,2-dimethylpentan-3-yl]-7-oxo-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid
CID 173247161
N-benzyl-3-(2-hydroxypropylamino)propanamide
CID 54048354
(5R,6R)-3-[4-(benzylamino)-4-oxobutyl]sulfanyl-6-[(1S)-1-hydroxypropyl]-5-[(4-nitrophenyl)methyl]-7-oxo-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid
CID 154442662
(3R)-N-benzyl-3-hydroxypentanamide
CID 130658384
5-(benzylamino)-2-methyl-5-oxopentanoic acid
CID 112515547
N-benzyl-3-(4-methoxyphenyl)sulfanylpropanamide
CID 41325047
N-benzyl-2-butylsulfanylacetamide
CID 112781296
N-benzyl-2-[[2-(butan-2-ylamino)-2-oxoethyl]amino]acetamide
CID 60971680
N-benzyl-2-[2-(dimethylamino)ethylsulfanyl]acetamide
CID 134064867
N-benzyl-4,4-difluorobutanamide
CID 132965820
N-benzyl-3-oxopentanamide
CID 10632061

Frequently Asked Questions

What is the IUPAC name of N-benzyl-3-[[(5R,6R)-6-[(1S)-1-hydroxypropyl]-2-methyl-7-oxo-4-thia-1-azabicyclo[3.2.0]hept-2-en-3-yl]sulfanyl]propanamide?
The IUPAC name of N-benzyl-3-[[(5R,6R)-6-[(1S)-1-hydroxypropyl]-2-methyl-7-oxo-4-thia-1-azabicyclo[3.2.0]hept-2-en-3-yl]sulfanyl]propanamide (CID 59980460) is N-benzyl-3-[[(5R,6R)-6-[(1S)-1-hydroxypropyl]-2-methyl-7-oxo-4-thia-1-azabicyclo[3.2.0]hept-2-en-3-yl]sulfanyl]propanamide.
What is the SMILES notation for N-benzyl-3-[[(5R,6R)-6-[(1S)-1-hydroxypropyl]-2-methyl-7-oxo-4-thia-1-azabicyclo[3.2.0]hept-2-en-3-yl]sulfanyl]propanamide?
The canonical SMILES for N-benzyl-3-[[(5R,6R)-6-[(1S)-1-hydroxypropyl]-2-methyl-7-oxo-4-thia-1-azabicyclo[3.2.0]hept-2-en-3-yl]sulfanyl]propanamide is CC[C@H](O)[C@@H]1C(=O)N2C(C)=C(SCCC(=O)NCc3ccccc3)S[C@H]12.
What is the InChIKey of N-benzyl-3-[[(5R,6R)-6-[(1S)-1-hydroxypropyl]-2-methyl-7-oxo-4-thia-1-azabicyclo[3.2.0]hept-2-en-3-yl]sulfanyl]propanamide?
The InChIKey is DTOXNWAXMBKEBC-YXJHDRRASA-N. The full InChI is InChI=1S/C19H24N2O3S2/c1-3-14(22)16-17(24)21-12(2)19(26-18(16)21)25-10-9-15(23)20-11-13-7-5-4-6-8-13/h4-8,14,16,18,22H,3,9-11H2,1-2H3,(H,20,23)/t14-,16+,18+/m0/s1.
What are the key properties of N-benzyl-3-[[(5R,6R)-6-[(1S)-1-hydroxypropyl]-2-methyl-7-oxo-4-thia-1-azabicyclo[3.2.0]hept-2-en-3-yl]sulfanyl]propanamide?
N-benzyl-3-[[(5R,6R)-6-[(1S)-1-hydroxypropyl]-2-methyl-7-oxo-4-thia-1-azabicyclo[3.2.0]hept-2-en-3-yl]sulfanyl]propanamide has a molecular weight of 392.55 g/mol, XLogP of 2.92, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-benzyl-3-[[(5R,6R)-6-[(1S)-1-hydroxypropyl]-2-methyl-7-oxo-4-thia-1-azabicyclo[3.2.0]hept-2-en-3-yl]sulfanyl]propanamide is sourced from PubChem (CID 59980460), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).