(2R)-N-[(6R)-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptan-6-yl]-2-phenyl-2-(prop-2-ynylcarbamoylamino)acetamide;formic acid

C20H24N4O5S — CID 153376039

IUPAC(2R)-N-[(6R)-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptan-6-yl]-2-phenyl-2-(prop-2-ynylcarbamoylamino)acetamide;formic acid
SMILESC#CCNC(=O)N[C@@H](C(=O)N[C@@H]1C(=O)N2CC(C)(C)SC12)c1ccccc1.O=CO
InChIInChI=1S/C19H22N4O3S.CH2O2/c1-4-10-20-18(26)22-13(12-8-6-5-7-9-12)15(24)21-14-16(25)23-11-19(2,3)27-17(14)23;2-1-3/h1,5-9,13-14,17H,10-11H2,2-3H3,(H,21,24)(H2,20,22,26);1H,(H,2,3)/t13-,14-,17?;/m1./s1
InChIKeyXRIUTWZUSAMUSR-SFRZDFQESA-N
MW432.50 g/mol
LogP0.54
Rot. Bonds5

About (2R)-N-[(6R)-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptan-6-yl]-2-phenyl-2-(prop-2-ynylcarbamoylamino)acetamide;formic acid

(2R)-N-[(6R)-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptan-6-yl]-2-phenyl-2-(prop-2-ynylcarbamoylamino)acetamide;formic acid (PubChem CID 153376039) has the molecular formula C20H24N4O5S and a molecular weight of 432.50 g/mol. Its IUPAC name is (2R)-N-[(6R)-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptan-6-yl]-2-phenyl-2-(prop-2-ynylcarbamoylamino)acetamide;formic acid.

Molecular Properties

Compound Name(2R)-N-[(6R)-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptan-6-yl]-2-phenyl-2-(prop-2-ynylcarbamoylamino)acetamide;formic acid
PubChem CID153376039
Molecular FormulaC20H24N4O5S
Molecular Weight432.50 g/mol
Exact Mass432.15
IUPAC Name(2R)-N-[(6R)-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptan-6-yl]-2-phenyl-2-(prop-2-ynylcarbamoylamino)acetamide;formic acid
SMILESC#CCNC(=O)N[C@@H](C(=O)N[C@@H]1C(=O)N2CC(C)(C)SC12)c1ccccc1.O=CO
InChIInChI=1S/C19H22N4O3S.CH2O2/c1-4-10-20-18(26)22-13(12-8-6-5-7-9-12)15(24)21-14-16(25)23-11-19(2,3)27-17(14)23;2-1-3/h1,5-9,13-14,17H,10-11H2,2-3H3,(H,21,24)(H2,20,22,26);1H,(H,2,3)/t13-,14-,17?;/m1./s1
InChIKeyXRIUTWZUSAMUSR-SFRZDFQESA-N
XLogP0.54
TPSA127.84 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.50
LogP ≤ 50.54
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Analyze (2R)-N-[(6R)-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptan-6-yl]-2-phenyl-2-(prop-2-ynylcarbamoylamino)acetamide;formic acid with MolForge

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Related Compounds

[2-acetyloxy-3-[4-[3-[(2,3-diacetyloxybenzoyl)amino]propyl-[4-[[(1R)-2-[[(6R)-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptan-6-yl]amino]-2-oxo-1-phenylethyl]amino]-4-oxobutanoyl]amino]butylcarbamoyl]phenyl] acetate
CID 118893111
(6R)-3-(2-methylpropanoyl)-7-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]-2-phenylacetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylic acid
CID 70635162
(2R,5R,6S)-3,3-dimethyl-7-oxo-6-[[2-[(2-oxoimidazolidine-1-carbonyl)amino]-2-phenylacetyl]amino]-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid
CID 24847914
1-benzhydryl-3-prop-2-ynylurea
CID 41304336
N-[(5R,6R)-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptan-6-yl]-2,6-dimethoxybenzamide
CID 71195737
(2R,5S,6S)-3,3-dimethyl-7-oxo-6-[[(2R)-2-(pentanoylamino)-2-phenylacetyl]amino]-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid
CID 164679926
6-[[2-[(2,3-dioxopiperazine-1-carbonyl)amino]-2-phenylacetyl]amino]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid
CID 85103961
2,2-dimethylpropanoyloxymethyl (6R)-3-bromo-7-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]-2-phenylacetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylate
CID 70511891
6-[[2-[[2-[(2-aminoacetyl)amino]acetyl]amino]-2-phenylacetyl]amino]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid
CID 10647783
(2S,5R,6R)-3,3-dimethyl-6-[[2-[[2-(oxamoylamino)acetyl]amino]-2-phenylacetyl]amino]-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid
CID 22797733
6-[[2-[(2-amino-2-phenylacetyl)amino]-2-phenylacetyl]amino]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid
CID 10096771
(2S,5R,6R)-3,3-dimethyl-7-oxo-6-[[(2R)-2-phenyl-2-[(4-sulfamoylphenyl)carbamoylamino]acetyl]amino]-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid
CID 177375823

Frequently Asked Questions

What is the IUPAC name of (2R)-N-[(6R)-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptan-6-yl]-2-phenyl-2-(prop-2-ynylcarbamoylamino)acetamide;formic acid?
The IUPAC name of (2R)-N-[(6R)-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptan-6-yl]-2-phenyl-2-(prop-2-ynylcarbamoylamino)acetamide;formic acid (CID 153376039) is (2R)-N-[(6R)-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptan-6-yl]-2-phenyl-2-(prop-2-ynylcarbamoylamino)acetamide;formic acid.
What is the SMILES notation for (2R)-N-[(6R)-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptan-6-yl]-2-phenyl-2-(prop-2-ynylcarbamoylamino)acetamide;formic acid?
The canonical SMILES for (2R)-N-[(6R)-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptan-6-yl]-2-phenyl-2-(prop-2-ynylcarbamoylamino)acetamide;formic acid is C#CCNC(=O)N[C@@H](C(=O)N[C@@H]1C(=O)N2CC(C)(C)SC12)c1ccccc1.O=CO.
What is the InChIKey of (2R)-N-[(6R)-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptan-6-yl]-2-phenyl-2-(prop-2-ynylcarbamoylamino)acetamide;formic acid?
The InChIKey is XRIUTWZUSAMUSR-SFRZDFQESA-N. The full InChI is InChI=1S/C19H22N4O3S.CH2O2/c1-4-10-20-18(26)22-13(12-8-6-5-7-9-12)15(24)21-14-16(25)23-11-19(2,3)27-17(14)23;2-1-3/h1,5-9,13-14,17H,10-11H2,2-3H3,(H,21,24)(H2,20,22,26);1H,(H,2,3)/t13-,14-,17?;/m1./s1.
What are the key properties of (2R)-N-[(6R)-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptan-6-yl]-2-phenyl-2-(prop-2-ynylcarbamoylamino)acetamide;formic acid?
(2R)-N-[(6R)-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptan-6-yl]-2-phenyl-2-(prop-2-ynylcarbamoylamino)acetamide;formic acid has a molecular weight of 432.50 g/mol, XLogP of 0.54, 5 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-N-[(6R)-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptan-6-yl]-2-phenyl-2-(prop-2-ynylcarbamoylamino)acetamide;formic acid is sourced from PubChem (CID 153376039), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).