6-[[(2S,5R,6R)-6-[(2-amino-2-phenylacetyl)amino]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carbonyl]oxymethoxy]-6-oxohexanoic acid

C23H29N3O8S — CID 22826940

IUPAC6-[[(2S,5R,6R)-6-[(2-amino-2-phenylacetyl)amino]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carbonyl]oxymethoxy]-6-oxohexanoic acid
SMILESCC1(C)S[C@@H]2[C@H](NC(=O)C(N)c3ccccc3)C(=O)N2[C@H]1C(=O)OCOC(=O)CCCCC(=O)O
InChIInChI=1S/C23H29N3O8S/c1-23(2)18(22(32)34-12-33-15(29)11-7-6-10-14(27)28)26-20(31)17(21(26)35-23)25-19(30)16(24)13-8-4-3-5-9-13/h3-5,8-9,16-18,21H,6-7,10-12,24H2,1-2H3,(H,25,30)(H,27,28)/t16?,17-,18+,21-/m1/s1
InChIKeyHTPHLQLDSGZHQS-GKTUAVMOSA-N
MW507.57 g/mol
LogP0.92
Rot. Bonds11

About 6-[[(2S,5R,6R)-6-[(2-amino-2-phenylacetyl)amino]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carbonyl]oxymethoxy]-6-oxohexanoic acid

6-[[(2S,5R,6R)-6-[(2-amino-2-phenylacetyl)amino]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carbonyl]oxymethoxy]-6-oxohexanoic acid (PubChem CID 22826940) has the molecular formula C23H29N3O8S and a molecular weight of 507.57 g/mol. Its IUPAC name is 6-[[(2S,5R,6R)-6-[(2-amino-2-phenylacetyl)amino]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carbonyl]oxymethoxy]-6-oxohexanoic acid.

Molecular Properties

Compound Name6-[[(2S,5R,6R)-6-[(2-amino-2-phenylacetyl)amino]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carbonyl]oxymethoxy]-6-oxohexanoic acid
PubChem CID22826940
Molecular FormulaC23H29N3O8S
Molecular Weight507.57 g/mol
Exact Mass507.17
IUPAC Name6-[[(2S,5R,6R)-6-[(2-amino-2-phenylacetyl)amino]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carbonyl]oxymethoxy]-6-oxohexanoic acid
SMILESCC1(C)S[C@@H]2[C@H](NC(=O)C(N)c3ccccc3)C(=O)N2[C@H]1C(=O)OCOC(=O)CCCCC(=O)O
InChIInChI=1S/C23H29N3O8S/c1-23(2)18(22(32)34-12-33-15(29)11-7-6-10-14(27)28)26-20(31)17(21(26)35-23)25-19(30)16(24)13-8-4-3-5-9-13/h3-5,8-9,16-18,21H,6-7,10-12,24H2,1-2H3,(H,25,30)(H,27,28)/t16?,17-,18+,21-/m1/s1
InChIKeyHTPHLQLDSGZHQS-GKTUAVMOSA-N
XLogP0.92
TPSA165.33 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds11
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500507.57
LogP ≤ 50.92
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Analyze 6-[[(2S,5R,6R)-6-[(2-amino-2-phenylacetyl)amino]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carbonyl]oxymethoxy]-6-oxohexanoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

6-[[(2S,5R,6R)-6-[(2-azido-2-phenylacetyl)amino]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carbonyl]oxymethoxy]-6-oxohexanoic acid
CID 56637610
[(2S,5R,6R)-6-bromo-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carbonyl]oxymethyl (2S,5R,6R)-6-[(2-amino-2-phenylacetyl)amino]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate;hydrochloride
CID 70392963
2,2-dimethylpropanoyloxymethyl (2S,5R,6R)-6-[[(2R)-2-amino-2-phenylacetyl]amino]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate;hydron;chloride
CID 67108309
methyl (2S,5R)-6-[(2-amino-2-phenylacetyl)amino]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate
CID 173418563
(5S,6S)-6-[(2-amino-2-phenylacetyl)amino]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid
CID 16760290
(2S,5R,6R)-6-[(2-amino-2-phenylacetyl)amino]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid
CID 23566
(2R,5R,6R)-6-[[(2S)-2-amino-2-phenylacetyl]amino]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid
CID 40540704
(2S,5R,6R)-6-[[(2R)-2-amino-2-phenylacetyl]amino]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid;azane
CID 135354239
3-cyanopropyl (2S,6R)-6-[(2-amino-2-phenylacetyl)amino]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate
CID 138748682
(3,3-dimethyl-4,4,7-trioxo-4lambda6-thia-1-azabicyclo[3.2.0]heptane-2-carbonyl)oxymethyl 6-[(2-amino-2-phenylacetyl)amino]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate
CID 2175
2-acetylsulfanylethyl (2S,5R,6R)-6-[(2-amino-2-phenylacetyl)amino]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate
CID 10456484
decanoyloxymethyl (2S,5R,6R)-3,3-dimethyl-7-oxo-6-[(2-phenylacetyl)amino]-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate
CID 160871863

Frequently Asked Questions

What is the IUPAC name of 6-[[(2S,5R,6R)-6-[(2-amino-2-phenylacetyl)amino]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carbonyl]oxymethoxy]-6-oxohexanoic acid?
The IUPAC name of 6-[[(2S,5R,6R)-6-[(2-amino-2-phenylacetyl)amino]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carbonyl]oxymethoxy]-6-oxohexanoic acid (CID 22826940) is 6-[[(2S,5R,6R)-6-[(2-amino-2-phenylacetyl)amino]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carbonyl]oxymethoxy]-6-oxohexanoic acid.
What is the SMILES notation for 6-[[(2S,5R,6R)-6-[(2-amino-2-phenylacetyl)amino]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carbonyl]oxymethoxy]-6-oxohexanoic acid?
The canonical SMILES for 6-[[(2S,5R,6R)-6-[(2-amino-2-phenylacetyl)amino]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carbonyl]oxymethoxy]-6-oxohexanoic acid is CC1(C)S[C@@H]2[C@H](NC(=O)C(N)c3ccccc3)C(=O)N2[C@H]1C(=O)OCOC(=O)CCCCC(=O)O.
What is the InChIKey of 6-[[(2S,5R,6R)-6-[(2-amino-2-phenylacetyl)amino]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carbonyl]oxymethoxy]-6-oxohexanoic acid?
The InChIKey is HTPHLQLDSGZHQS-GKTUAVMOSA-N. The full InChI is InChI=1S/C23H29N3O8S/c1-23(2)18(22(32)34-12-33-15(29)11-7-6-10-14(27)28)26-20(31)17(21(26)35-23)25-19(30)16(24)13-8-4-3-5-9-13/h3-5,8-9,16-18,21H,6-7,10-12,24H2,1-2H3,(H,25,30)(H,27,28)/t16?,17-,18+,21-/m1/s1.
What are the key properties of 6-[[(2S,5R,6R)-6-[(2-amino-2-phenylacetyl)amino]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carbonyl]oxymethoxy]-6-oxohexanoic acid?
6-[[(2S,5R,6R)-6-[(2-amino-2-phenylacetyl)amino]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carbonyl]oxymethoxy]-6-oxohexanoic acid has a molecular weight of 507.57 g/mol, XLogP of 0.92, 11 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[[(2S,5R,6R)-6-[(2-amino-2-phenylacetyl)amino]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carbonyl]oxymethoxy]-6-oxohexanoic acid is sourced from PubChem (CID 22826940), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).