(2S,5R)-2-[[2-[3-(4,5-dihydro-1H-imidazol-2-yl)propanoylamino]-2-phenylacetyl]amino]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid

C22H27N5O5S — CID 22801718

IUPAC(2S,5R)-2-[[2-[3-(4,5-dihydro-1H-imidazol-2-yl)propanoylamino]-2-phenylacetyl]amino]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid
SMILESCC1(C)S[C@@H]2CC(=O)N2[C@@]1(NC(=O)C(NC(=O)CCC1=NCCN1)c1ccccc1)C(=O)O
InChIInChI=1S/C22H27N5O5S/c1-21(2)22(20(31)32,27-16(29)12-17(27)33-21)26-19(30)18(13-6-4-3-5-7-13)25-15(28)9-8-14-23-10-11-24-14/h3-7,17-18H,8-12H2,1-2H3,(H,23,24)(H,25,28)(H,26,30)(H,31,32)/t17-,18?,22+/m1/s1
InChIKeyVXPOUWBJQBDSKZ-SLNGMPHYSA-N
MW473.56 g/mol
LogP0.61
Rot. Bonds8

About (2S,5R)-2-[[2-[3-(4,5-dihydro-1H-imidazol-2-yl)propanoylamino]-2-phenylacetyl]amino]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid

(2S,5R)-2-[[2-[3-(4,5-dihydro-1H-imidazol-2-yl)propanoylamino]-2-phenylacetyl]amino]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid (PubChem CID 22801718) has the molecular formula C22H27N5O5S and a molecular weight of 473.56 g/mol. Its IUPAC name is (2S,5R)-2-[[2-[3-(4,5-dihydro-1H-imidazol-2-yl)propanoylamino]-2-phenylacetyl]amino]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid.

Molecular Properties

Compound Name(2S,5R)-2-[[2-[3-(4,5-dihydro-1H-imidazol-2-yl)propanoylamino]-2-phenylacetyl]amino]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid
PubChem CID22801718
Molecular FormulaC22H27N5O5S
Molecular Weight473.56 g/mol
Exact Mass473.17
IUPAC Name(2S,5R)-2-[[2-[3-(4,5-dihydro-1H-imidazol-2-yl)propanoylamino]-2-phenylacetyl]amino]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid
SMILESCC1(C)S[C@@H]2CC(=O)N2[C@@]1(NC(=O)C(NC(=O)CCC1=NCCN1)c1ccccc1)C(=O)O
InChIInChI=1S/C22H27N5O5S/c1-21(2)22(20(31)32,27-16(29)12-17(27)33-21)26-19(30)18(13-6-4-3-5-7-13)25-15(28)9-8-14-23-10-11-24-14/h3-7,17-18H,8-12H2,1-2H3,(H,23,24)(H,25,28)(H,26,30)(H,31,32)/t17-,18?,22+/m1/s1
InChIKeyVXPOUWBJQBDSKZ-SLNGMPHYSA-N
XLogP0.61
TPSA140.20 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500473.56
LogP ≤ 50.61
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Analyze (2S,5R)-2-[[2-[3-(4,5-dihydro-1H-imidazol-2-yl)propanoylamino]-2-phenylacetyl]amino]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2S,5R)-2-[[2-[3-(4,5-dihydro-1H-imidazol-2-yl)propanoylamino]-2-phenylacetyl]amino]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid?
The IUPAC name of (2S,5R)-2-[[2-[3-(4,5-dihydro-1H-imidazol-2-yl)propanoylamino]-2-phenylacetyl]amino]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid (CID 22801718) is (2S,5R)-2-[[2-[3-(4,5-dihydro-1H-imidazol-2-yl)propanoylamino]-2-phenylacetyl]amino]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid.
What is the SMILES notation for (2S,5R)-2-[[2-[3-(4,5-dihydro-1H-imidazol-2-yl)propanoylamino]-2-phenylacetyl]amino]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid?
The canonical SMILES for (2S,5R)-2-[[2-[3-(4,5-dihydro-1H-imidazol-2-yl)propanoylamino]-2-phenylacetyl]amino]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid is CC1(C)S[C@@H]2CC(=O)N2[C@@]1(NC(=O)C(NC(=O)CCC1=NCCN1)c1ccccc1)C(=O)O.
What is the InChIKey of (2S,5R)-2-[[2-[3-(4,5-dihydro-1H-imidazol-2-yl)propanoylamino]-2-phenylacetyl]amino]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid?
The InChIKey is VXPOUWBJQBDSKZ-SLNGMPHYSA-N. The full InChI is InChI=1S/C22H27N5O5S/c1-21(2)22(20(31)32,27-16(29)12-17(27)33-21)26-19(30)18(13-6-4-3-5-7-13)25-15(28)9-8-14-23-10-11-24-14/h3-7,17-18H,8-12H2,1-2H3,(H,23,24)(H,25,28)(H,26,30)(H,31,32)/t17-,18?,22+/m1/s1.
What are the key properties of (2S,5R)-2-[[2-[3-(4,5-dihydro-1H-imidazol-2-yl)propanoylamino]-2-phenylacetyl]amino]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid?
(2S,5R)-2-[[2-[3-(4,5-dihydro-1H-imidazol-2-yl)propanoylamino]-2-phenylacetyl]amino]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid has a molecular weight of 473.56 g/mol, XLogP of 0.61, 8 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,5R)-2-[[2-[3-(4,5-dihydro-1H-imidazol-2-yl)propanoylamino]-2-phenylacetyl]amino]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid is sourced from PubChem (CID 22801718), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).