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

C20H26N6O5S — CID 54202711

IUPAC(2S,5R,6R)-6-[[2-[[2-(1,2-diaminoethylideneamino)acetyl]amino]-2-phenylacetyl]amino]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid
SMILESCC1(C)S[C@@H]2[C@H](NC(=O)C(NC(=O)C/N=C(/N)CN)c3ccccc3)C(=O)N2[C@H]1C(=O)O
InChIInChI=1S/C20H26N6O5S/c1-20(2)15(19(30)31)26-17(29)14(18(26)32-20)25-16(28)13(10-6-4-3-5-7-10)24-12(27)9-23-11(22)8-21/h3-7,13-15,18H,8-9,21H2,1-2H3,(H2,22,23)(H,24,27)(H,25,28)(H,30,31)/t13?,14-,15+,18-/m1/s1
InChIKeyPQJOMYCAYJBJFY-KRWWSPQJSA-N
MW462.53 g/mol
LogP-1.21
Rot. Bonds8

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

(2S,5R,6R)-6-[[2-[[2-(1,2-diaminoethylideneamino)acetyl]amino]-2-phenylacetyl]amino]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid (PubChem CID 54202711) has the molecular formula C20H26N6O5S and a molecular weight of 462.53 g/mol. Its IUPAC name is (2S,5R,6R)-6-[[2-[[2-(1,2-diaminoethylideneamino)acetyl]amino]-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,6R)-6-[[2-[[2-(1,2-diaminoethylideneamino)acetyl]amino]-2-phenylacetyl]amino]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid
PubChem CID54202711
Molecular FormulaC20H26N6O5S
Molecular Weight462.53 g/mol
Exact Mass462.17
IUPAC Name(2S,5R,6R)-6-[[2-[[2-(1,2-diaminoethylideneamino)acetyl]amino]-2-phenylacetyl]amino]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid
SMILESCC1(C)S[C@@H]2[C@H](NC(=O)C(NC(=O)C/N=C(/N)CN)c3ccccc3)C(=O)N2[C@H]1C(=O)O
InChIInChI=1S/C20H26N6O5S/c1-20(2)15(19(30)31)26-17(29)14(18(26)32-20)25-16(28)13(10-6-4-3-5-7-10)24-12(27)9-23-11(22)8-21/h3-7,13-15,18H,8-9,21H2,1-2H3,(H2,22,23)(H,24,27)(H,25,28)(H,30,31)/t13?,14-,15+,18-/m1/s1
InChIKeyPQJOMYCAYJBJFY-KRWWSPQJSA-N
XLogP-1.21
TPSA180.21 Ų
H-Bond Donors5
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500462.53
LogP ≤ 5-1.21
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2S,5R,6R)-6-[[2-[[2-(1,2-diaminoethylideneamino)acetyl]amino]-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,6R)-6-[[2-[[2-(1,2-diaminoethylideneamino)acetyl]amino]-2-phenylacetyl]amino]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid (CID 54202711) is (2S,5R,6R)-6-[[2-[[2-(1,2-diaminoethylideneamino)acetyl]amino]-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,6R)-6-[[2-[[2-(1,2-diaminoethylideneamino)acetyl]amino]-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,6R)-6-[[2-[[2-(1,2-diaminoethylideneamino)acetyl]amino]-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]2[C@H](NC(=O)C(NC(=O)C/N=C(/N)CN)c3ccccc3)C(=O)N2[C@H]1C(=O)O.
What is the InChIKey of (2S,5R,6R)-6-[[2-[[2-(1,2-diaminoethylideneamino)acetyl]amino]-2-phenylacetyl]amino]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid?
The InChIKey is PQJOMYCAYJBJFY-KRWWSPQJSA-N. The full InChI is InChI=1S/C20H26N6O5S/c1-20(2)15(19(30)31)26-17(29)14(18(26)32-20)25-16(28)13(10-6-4-3-5-7-10)24-12(27)9-23-11(22)8-21/h3-7,13-15,18H,8-9,21H2,1-2H3,(H2,22,23)(H,24,27)(H,25,28)(H,30,31)/t13?,14-,15+,18-/m1/s1.
What are the key properties of (2S,5R,6R)-6-[[2-[[2-(1,2-diaminoethylideneamino)acetyl]amino]-2-phenylacetyl]amino]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid?
(2S,5R,6R)-6-[[2-[[2-(1,2-diaminoethylideneamino)acetyl]amino]-2-phenylacetyl]amino]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid has a molecular weight of 462.53 g/mol, XLogP of -1.21, 8 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,5R,6R)-6-[[2-[[2-(1,2-diaminoethylideneamino)acetyl]amino]-2-phenylacetyl]amino]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid is sourced from PubChem (CID 54202711), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).