N-[(5S)-2-(4,6-dioxo-1H-pyrimidin-2-yl)-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptan-6-yl]-2-phenylacetamide

C19H20N4O4S — CID 22797873

IUPACN-[(5S)-2-(4,6-dioxo-1H-pyrimidin-2-yl)-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptan-6-yl]-2-phenylacetamide
SMILESCC1(C)S[C@H]2C(NC(=O)Cc3ccccc3)C(=O)N2C1C1=NC(=O)CC(=O)N1
InChIInChI=1S/C19H20N4O4S/c1-19(2)15(16-21-12(25)9-13(26)22-16)23-17(27)14(18(23)28-19)20-11(24)8-10-6-4-3-5-7-10/h3-7,14-15,18H,8-9H2,1-2H3,(H,20,24)(H,21,22,25,26)/t14?,15?,18-/m0/s1
InChIKeyUFHILLGZQOMUKB-JMLCCBQJSA-N
MW400.46 g/mol
LogP0.22
Rot. Bonds4

About N-[(5S)-2-(4,6-dioxo-1H-pyrimidin-2-yl)-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptan-6-yl]-2-phenylacetamide

N-[(5S)-2-(4,6-dioxo-1H-pyrimidin-2-yl)-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptan-6-yl]-2-phenylacetamide (PubChem CID 22797873) has the molecular formula C19H20N4O4S and a molecular weight of 400.46 g/mol. Its IUPAC name is N-[(5S)-2-(4,6-dioxo-1H-pyrimidin-2-yl)-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptan-6-yl]-2-phenylacetamide.

Molecular Properties

Compound NameN-[(5S)-2-(4,6-dioxo-1H-pyrimidin-2-yl)-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptan-6-yl]-2-phenylacetamide
PubChem CID22797873
Molecular FormulaC19H20N4O4S
Molecular Weight400.46 g/mol
Exact Mass400.12
IUPAC NameN-[(5S)-2-(4,6-dioxo-1H-pyrimidin-2-yl)-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptan-6-yl]-2-phenylacetamide
SMILESCC1(C)S[C@H]2C(NC(=O)Cc3ccccc3)C(=O)N2C1C1=NC(=O)CC(=O)N1
InChIInChI=1S/C19H20N4O4S/c1-19(2)15(16-21-12(25)9-13(26)22-16)23-17(27)14(18(23)28-19)20-11(24)8-10-6-4-3-5-7-10/h3-7,14-15,18H,8-9H2,1-2H3,(H,20,24)(H,21,22,25,26)/t14?,15?,18-/m0/s1
InChIKeyUFHILLGZQOMUKB-JMLCCBQJSA-N
XLogP0.22
TPSA107.94 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.46
LogP ≤ 50.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

Analyze N-[(5S)-2-(4,6-dioxo-1H-pyrimidin-2-yl)-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptan-6-yl]-2-phenylacetamide with MolForge

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Related Compounds

N-[(6R)-2-iodo-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptan-6-yl]-2-phenylacetamide
CID 134260107
methyl (2S,5R)-3,3-dimethyl-7-oxo-6-[(2-phenylacetyl)amino]-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate
CID 70367326
(2S,5R,6R)-3,3-dimethyl-7-oxo-6-[(2-phenylacetyl)amino]-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid azide
CID 86736687
(2S,5R,6R)-3,3-dimethyl-7-oxo-6-[(2-pyridin-3-ylacetyl)amino]-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid
CID 54333091
(2S,5R,6R)-3,3-dimethyl-7-oxo-6-[(2-phenylacetyl)amino]-N-prop-2-enyl-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxamide
CID 165367095
chloromethyl (2S,5R)-3,3-dimethyl-7-oxo-6-[(2-phenylacetyl)amino]-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate
CID 13277548
N-[(5S)-2-[1-[(4-methoxyphenyl)methyl]tetrazol-5-yl]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptan-6-yl]-2-phenylacetamide
CID 54396969
3,3-dimethyl-7-oxo-6-[(2-phenylacetyl)amino]-N-propyl-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxamide
CID 13241760
2-oxopropyl 3,3-dimethyl-7-oxo-6-[(2-phenylacetyl)amino]-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate
CID 3730404
methyl 3,3-dimethyl-7-oxo-6-(3-phenylpropanoylamino)-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate
CID 20534611
benzhydryl (6R)-3,3-dimethyl-7-oxo-6-[(2-phenylacetyl)amino]-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate
CID 90474570
N-[(2R,5R,6R)-2-(carbonazidoylamino)-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptan-6-yl]-2-phenylacetamide
CID 102461637

Frequently Asked Questions

What is the IUPAC name of N-[(5S)-2-(4,6-dioxo-1H-pyrimidin-2-yl)-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptan-6-yl]-2-phenylacetamide?
The IUPAC name of N-[(5S)-2-(4,6-dioxo-1H-pyrimidin-2-yl)-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptan-6-yl]-2-phenylacetamide (CID 22797873) is N-[(5S)-2-(4,6-dioxo-1H-pyrimidin-2-yl)-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptan-6-yl]-2-phenylacetamide.
What is the SMILES notation for N-[(5S)-2-(4,6-dioxo-1H-pyrimidin-2-yl)-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptan-6-yl]-2-phenylacetamide?
The canonical SMILES for N-[(5S)-2-(4,6-dioxo-1H-pyrimidin-2-yl)-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptan-6-yl]-2-phenylacetamide is CC1(C)S[C@H]2C(NC(=O)Cc3ccccc3)C(=O)N2C1C1=NC(=O)CC(=O)N1.
What is the InChIKey of N-[(5S)-2-(4,6-dioxo-1H-pyrimidin-2-yl)-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptan-6-yl]-2-phenylacetamide?
The InChIKey is UFHILLGZQOMUKB-JMLCCBQJSA-N. The full InChI is InChI=1S/C19H20N4O4S/c1-19(2)15(16-21-12(25)9-13(26)22-16)23-17(27)14(18(23)28-19)20-11(24)8-10-6-4-3-5-7-10/h3-7,14-15,18H,8-9H2,1-2H3,(H,20,24)(H,21,22,25,26)/t14?,15?,18-/m0/s1.
What are the key properties of N-[(5S)-2-(4,6-dioxo-1H-pyrimidin-2-yl)-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptan-6-yl]-2-phenylacetamide?
N-[(5S)-2-(4,6-dioxo-1H-pyrimidin-2-yl)-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptan-6-yl]-2-phenylacetamide has a molecular weight of 400.46 g/mol, XLogP of 0.22, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(5S)-2-(4,6-dioxo-1H-pyrimidin-2-yl)-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptan-6-yl]-2-phenylacetamide is sourced from PubChem (CID 22797873), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).