3,3-dimethyl-N-[3-methyl-1-oxo-1-(1-phenylethylamino)pentan-2-yl]-4,4,7-trioxo-4lambda6-thia-1-azabicyclo[3.2.0]heptane-2-carboxamide

C22H31N3O5S — CID 4965531

IUPAC3,3-dimethyl-N-[3-methyl-1-oxo-1-(1-phenylethylamino)pentan-2-yl]-4,4,7-trioxo-4lambda6-thia-1-azabicyclo[3.2.0]heptane-2-carboxamide
SMILESCCC(C)C(NC(=O)C1N2C(=O)CC2S(=O)(=O)C1(C)C)C(=O)NC(C)c1ccccc1
InChIInChI=1S/C22H31N3O5S/c1-6-13(2)18(20(27)23-14(3)15-10-8-7-9-11-15)24-21(28)19-22(4,5)31(29,30)17-12-16(26)25(17)19/h7-11,13-14,17-19H,6,12H2,1-5H3,(H,23,27)(H,24,28)
InChIKeyVSUGFYKBANBINF-UHFFFAOYSA-N
MW449.57 g/mol
LogP1.53
Rot. Bonds7

About 3,3-dimethyl-N-[3-methyl-1-oxo-1-(1-phenylethylamino)pentan-2-yl]-4,4,7-trioxo-4lambda6-thia-1-azabicyclo[3.2.0]heptane-2-carboxamide

3,3-dimethyl-N-[3-methyl-1-oxo-1-(1-phenylethylamino)pentan-2-yl]-4,4,7-trioxo-4lambda6-thia-1-azabicyclo[3.2.0]heptane-2-carboxamide (PubChem CID 4965531) has the molecular formula C22H31N3O5S and a molecular weight of 449.57 g/mol. Its IUPAC name is 3,3-dimethyl-N-[3-methyl-1-oxo-1-(1-phenylethylamino)pentan-2-yl]-4,4,7-trioxo-4lambda6-thia-1-azabicyclo[3.2.0]heptane-2-carboxamide.

Molecular Properties

Compound Name3,3-dimethyl-N-[3-methyl-1-oxo-1-(1-phenylethylamino)pentan-2-yl]-4,4,7-trioxo-4lambda6-thia-1-azabicyclo[3.2.0]heptane-2-carboxamide
PubChem CID4965531
Molecular FormulaC22H31N3O5S
Molecular Weight449.57 g/mol
Exact Mass449.20
IUPAC Name3,3-dimethyl-N-[3-methyl-1-oxo-1-(1-phenylethylamino)pentan-2-yl]-4,4,7-trioxo-4lambda6-thia-1-azabicyclo[3.2.0]heptane-2-carboxamide
SMILESCCC(C)C(NC(=O)C1N2C(=O)CC2S(=O)(=O)C1(C)C)C(=O)NC(C)c1ccccc1
InChIInChI=1S/C22H31N3O5S/c1-6-13(2)18(20(27)23-14(3)15-10-8-7-9-11-15)24-21(28)19-22(4,5)31(29,30)17-12-16(26)25(17)19/h7-11,13-14,17-19H,6,12H2,1-5H3,(H,23,27)(H,24,28)
InChIKeyVSUGFYKBANBINF-UHFFFAOYSA-N
XLogP1.53
TPSA112.65 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.57
LogP ≤ 51.53
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 3,3-dimethyl-N-[3-methyl-1-oxo-1-(1-phenylethylamino)pentan-2-yl]-4,4,7-trioxo-4lambda6-thia-1-azabicyclo[3.2.0]heptane-2-carboxamide with MolForge

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Related Compounds

(2S,3S)-2-[[(2R,5R)-3,3-dimethyl-4,4,7-trioxo-4λ6-thia-1-azabicyclo[3.2.0]heptane-2-carbonyl]amino]-3-methylpentanoic acid
CID 126417500
2-[2-[(3,3-dimethyl-4,4,7-trioxo-4lambda6-thia-1-azabicyclo[3.2.0]heptane-2-carbonyl)amino]propanoylamino]-2-phenylacetic acid
CID 4966525
1-(3,3-dimethyl-4,4,7-trioxo-4λ6-thia-1-azabicyclo[3.2.0]heptane-2-carbonyl)-N-(1-phenylethyl)pyrrolidine-2-carboxamide
CID 4964769
N-[1-[2-(hydroxymethyl)pyrrolidin-1-yl]-3-methyl-1-oxopentan-2-yl]-3,3-dimethyl-4,4,7-trioxo-4λ6-thia-1-azabicyclo[3.2.0]heptane-2-carboxamide
CID 4868600
N-[1-(1-hydroxypropan-2-ylamino)-4-methyl-1-oxopentan-2-yl]-3,3-dimethyl-4,4,7-trioxo-4λ6-thia-1-azabicyclo[3.2.0]heptane-2-carboxamide
CID 4839279
(3R)-N-[(2S,3S)-3-methyl-1-oxo-1-[[(1S)-1-phenylethyl]amino]pentan-2-yl]-1,2,3,4-tetrahydroisoquinoline-3-carboxamide
CID 124894639
(3S)-N-[(2S,3R)-3-methyl-1-oxo-1-[[(1R)-1-phenylethyl]amino]pentan-2-yl]-1,2,3,4-tetrahydroisoquinoline-3-carboxamide
CID 7096438
(3S)-N-[(2R,3S)-3-methyl-1-oxo-1-[[(1S)-1-phenylethyl]amino]pentan-2-yl]-1,2,3,4-tetrahydroisoquinoline-3-carboxamide
CID 40956690
(3S)-N-[(2S,3R)-3-methyl-1-oxo-1-[[(1R)-1-phenylethyl]amino]pentan-2-yl]-1,2,3,4-tetrahydroisoquinolin-2-ium-3-carboxamide
CID 7096437
N-[1-(furan-2-ylmethylamino)-4-methyl-1-oxopentan-2-yl]-3,3-dimethyl-4,4,7-trioxo-4λ6-thia-1-azabicyclo[3.2.0]heptane-2-carboxamide
CID 4837715
(2S,5R)-4-(hydroxymethyl)-2,3,3-trimethyl-7-oxo-N-[(1R)-1-phenylethyl]-4λ4-thia-1-azabicyclo[3.2.0]heptane-4-carboxamide
CID 56623357
2-[2-[(3,3-dimethyl-4,4,7-trioxo-4lambda6-thia-1-azabicyclo[3.2.0]heptane-2-carbonyl)amino]propanoylamino]-4-methylsulfanylbutanoic acid
CID 4838260

Frequently Asked Questions

What is the IUPAC name of 3,3-dimethyl-N-[3-methyl-1-oxo-1-(1-phenylethylamino)pentan-2-yl]-4,4,7-trioxo-4lambda6-thia-1-azabicyclo[3.2.0]heptane-2-carboxamide?
The IUPAC name of 3,3-dimethyl-N-[3-methyl-1-oxo-1-(1-phenylethylamino)pentan-2-yl]-4,4,7-trioxo-4lambda6-thia-1-azabicyclo[3.2.0]heptane-2-carboxamide (CID 4965531) is 3,3-dimethyl-N-[3-methyl-1-oxo-1-(1-phenylethylamino)pentan-2-yl]-4,4,7-trioxo-4lambda6-thia-1-azabicyclo[3.2.0]heptane-2-carboxamide.
What is the SMILES notation for 3,3-dimethyl-N-[3-methyl-1-oxo-1-(1-phenylethylamino)pentan-2-yl]-4,4,7-trioxo-4lambda6-thia-1-azabicyclo[3.2.0]heptane-2-carboxamide?
The canonical SMILES for 3,3-dimethyl-N-[3-methyl-1-oxo-1-(1-phenylethylamino)pentan-2-yl]-4,4,7-trioxo-4lambda6-thia-1-azabicyclo[3.2.0]heptane-2-carboxamide is CCC(C)C(NC(=O)C1N2C(=O)CC2S(=O)(=O)C1(C)C)C(=O)NC(C)c1ccccc1.
What is the InChIKey of 3,3-dimethyl-N-[3-methyl-1-oxo-1-(1-phenylethylamino)pentan-2-yl]-4,4,7-trioxo-4lambda6-thia-1-azabicyclo[3.2.0]heptane-2-carboxamide?
The InChIKey is VSUGFYKBANBINF-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H31N3O5S/c1-6-13(2)18(20(27)23-14(3)15-10-8-7-9-11-15)24-21(28)19-22(4,5)31(29,30)17-12-16(26)25(17)19/h7-11,13-14,17-19H,6,12H2,1-5H3,(H,23,27)(H,24,28).
What are the key properties of 3,3-dimethyl-N-[3-methyl-1-oxo-1-(1-phenylethylamino)pentan-2-yl]-4,4,7-trioxo-4lambda6-thia-1-azabicyclo[3.2.0]heptane-2-carboxamide?
3,3-dimethyl-N-[3-methyl-1-oxo-1-(1-phenylethylamino)pentan-2-yl]-4,4,7-trioxo-4lambda6-thia-1-azabicyclo[3.2.0]heptane-2-carboxamide has a molecular weight of 449.57 g/mol, XLogP of 1.53, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3-dimethyl-N-[3-methyl-1-oxo-1-(1-phenylethylamino)pentan-2-yl]-4,4,7-trioxo-4lambda6-thia-1-azabicyclo[3.2.0]heptane-2-carboxamide is sourced from PubChem (CID 4965531), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).