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

C19H27N3O6S — CID 4837715

IUPACN-[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
SMILESCC(C)CC(NC(=O)C1N2C(=O)CC2S(=O)(=O)C1(C)C)C(=O)NCc1ccco1
InChIInChI=1S/C19H27N3O6S/c1-11(2)8-13(17(24)20-10-12-6-5-7-28-12)21-18(25)16-19(3,4)29(26,27)15-9-14(23)22(15)16/h5-7,11,13,15-16H,8-10H2,1-4H3,(H,20,24)(H,21,25)
InChIKeyTUDNKLHMECNCHE-UHFFFAOYSA-N
MW425.51 g/mol
LogP0.56
Rot. Bonds7

About 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

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 (PubChem CID 4837715) has the molecular formula C19H27N3O6S and a molecular weight of 425.51 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound NameN-[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
PubChem CID4837715
Molecular FormulaC19H27N3O6S
Molecular Weight425.51 g/mol
Exact Mass425.16
IUPAC NameN-[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
SMILESCC(C)CC(NC(=O)C1N2C(=O)CC2S(=O)(=O)C1(C)C)C(=O)NCc1ccco1
InChIInChI=1S/C19H27N3O6S/c1-11(2)8-13(17(24)20-10-12-6-5-7-28-12)21-18(25)16-19(3,4)29(26,27)15-9-14(23)22(15)16/h5-7,11,13,15-16H,8-10H2,1-4H3,(H,20,24)(H,21,25)
InChIKeyTUDNKLHMECNCHE-UHFFFAOYSA-N
XLogP0.56
TPSA125.79 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.51
LogP ≤ 50.56
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 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 with MolForge

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Related Compounds

methyl N-[(2S)-1-(furan-2-ylmethylamino)-4-methyl-1-oxopentan-2-yl]carbamate
CID 110351273
(2S)-2-(2,2-dimethylpropanoylamino)-N-(furan-2-ylmethyl)-4-methylpentanamide
CID 110351223
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
N-[(2S)-1-(furan-2-ylmethylamino)-4-methyl-1-oxopentan-2-yl]-4-methoxybenzamide
CID 110351238
N-[(2S)-1-(furan-2-ylmethylamino)-4-methyl-1-oxopentan-2-yl]-4-(trifluoromethyl)benzamide
CID 110351272
N-[(2S)-1-(furan-2-ylmethylamino)-4-methyl-1-oxopentan-2-yl]-3,4-dimethylbenzamide
CID 110351242
(2S)-N-(furan-2-ylmethyl)-4-methyl-2-[(2-thiophen-2-ylacetyl)amino]pentanamide
CID 110351245
1-(furan-2-ylmethyl)-3-propan-2-ylurea
CID 819269
(2R)-N-(furan-2-ylmethyl)-2-hydroxypropanamide
CID 93242884
(2S)-N-(furan-2-ylmethyl)-4-methyl-2-(4-phenoxybutanoylamino)pentanamide
CID 110351255
(2S)-N-(furan-2-ylmethyl)-4-methyl-2-[(4-propan-2-ylphenyl)sulfonylamino]pentanamide
CID 110351295
1-[(E)-2,3-dimethylbut-1-enyl]-3-(furan-2-ylmethyl)urea
CID 108914673

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CC(C)CC(NC(=O)C1N2C(=O)CC2S(=O)(=O)C1(C)C)C(=O)NCc1ccco1.
What is the InChIKey of 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?
The InChIKey is TUDNKLHMECNCHE-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H27N3O6S/c1-11(2)8-13(17(24)20-10-12-6-5-7-28-12)21-18(25)16-19(3,4)29(26,27)15-9-14(23)22(15)16/h5-7,11,13,15-16H,8-10H2,1-4H3,(H,20,24)(H,21,25).
What are the key properties of 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?
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 has a molecular weight of 425.51 g/mol, XLogP of 0.56, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 4837715), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).