(6R,7R)-7-[[(2R)-2-[4-(1-methyltriazol-4-yl)butanoylamino]-2-phenylacetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid

C22H24N6O5S — CID 164680478

IUPAC(6R,7R)-7-[[(2R)-2-[4-(1-methyltriazol-4-yl)butanoylamino]-2-phenylacetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
SMILESCn1cc(CCCC(=O)N[C@@H](C(=O)N[C@@H]2C(=O)N3C(C(=O)O)=CCS[C@H]23)c2ccccc2)nn1
InChIInChI=1S/C22H24N6O5S/c1-27-12-14(25-26-27)8-5-9-16(29)23-17(13-6-3-2-4-7-13)19(30)24-18-20(31)28-15(22(32)33)10-11-34-21(18)28/h2-4,6-7,10,12,17-18,21H,5,8-9,11H2,1H3,(H,23,29)(H,24,30)(H,32,33)/t17-,18-,21-/m1/s1
InChIKeyAUIBHBVZAXKDSQ-DBXWQHBBSA-N
MW484.54 g/mol
LogP0.36
Rot. Bonds9

About (6R,7R)-7-[[(2R)-2-[4-(1-methyltriazol-4-yl)butanoylamino]-2-phenylacetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid

(6R,7R)-7-[[(2R)-2-[4-(1-methyltriazol-4-yl)butanoylamino]-2-phenylacetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid (PubChem CID 164680478) has the molecular formula C22H24N6O5S and a molecular weight of 484.54 g/mol. Its IUPAC name is (6R,7R)-7-[[(2R)-2-[4-(1-methyltriazol-4-yl)butanoylamino]-2-phenylacetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid.

Molecular Properties

Compound Name(6R,7R)-7-[[(2R)-2-[4-(1-methyltriazol-4-yl)butanoylamino]-2-phenylacetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
PubChem CID164680478
Molecular FormulaC22H24N6O5S
Molecular Weight484.54 g/mol
Exact Mass484.15
IUPAC Name(6R,7R)-7-[[(2R)-2-[4-(1-methyltriazol-4-yl)butanoylamino]-2-phenylacetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
SMILESCn1cc(CCCC(=O)N[C@@H](C(=O)N[C@@H]2C(=O)N3C(C(=O)O)=CCS[C@H]23)c2ccccc2)nn1
InChIInChI=1S/C22H24N6O5S/c1-27-12-14(25-26-27)8-5-9-16(29)23-17(13-6-3-2-4-7-13)19(30)24-18-20(31)28-15(22(32)33)10-11-34-21(18)28/h2-4,6-7,10,12,17-18,21H,5,8-9,11H2,1H3,(H,23,29)(H,24,30)(H,32,33)/t17-,18-,21-/m1/s1
InChIKeyAUIBHBVZAXKDSQ-DBXWQHBBSA-N
XLogP0.36
TPSA146.52 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500484.54
LogP ≤ 50.36
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Analyze (6R,7R)-7-[[(2R)-2-[4-(1-methyltriazol-4-yl)butanoylamino]-2-phenylacetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of (6R,7R)-7-[[(2R)-2-[4-(1-methyltriazol-4-yl)butanoylamino]-2-phenylacetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?
The IUPAC name of (6R,7R)-7-[[(2R)-2-[4-(1-methyltriazol-4-yl)butanoylamino]-2-phenylacetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid (CID 164680478) is (6R,7R)-7-[[(2R)-2-[4-(1-methyltriazol-4-yl)butanoylamino]-2-phenylacetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid.
What is the SMILES notation for (6R,7R)-7-[[(2R)-2-[4-(1-methyltriazol-4-yl)butanoylamino]-2-phenylacetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?
The canonical SMILES for (6R,7R)-7-[[(2R)-2-[4-(1-methyltriazol-4-yl)butanoylamino]-2-phenylacetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid is Cn1cc(CCCC(=O)N[C@@H](C(=O)N[C@@H]2C(=O)N3C(C(=O)O)=CCS[C@H]23)c2ccccc2)nn1.
What is the InChIKey of (6R,7R)-7-[[(2R)-2-[4-(1-methyltriazol-4-yl)butanoylamino]-2-phenylacetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?
The InChIKey is AUIBHBVZAXKDSQ-DBXWQHBBSA-N. The full InChI is InChI=1S/C22H24N6O5S/c1-27-12-14(25-26-27)8-5-9-16(29)23-17(13-6-3-2-4-7-13)19(30)24-18-20(31)28-15(22(32)33)10-11-34-21(18)28/h2-4,6-7,10,12,17-18,21H,5,8-9,11H2,1H3,(H,23,29)(H,24,30)(H,32,33)/t17-,18-,21-/m1/s1.
What are the key properties of (6R,7R)-7-[[(2R)-2-[4-(1-methyltriazol-4-yl)butanoylamino]-2-phenylacetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?
(6R,7R)-7-[[(2R)-2-[4-(1-methyltriazol-4-yl)butanoylamino]-2-phenylacetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid has a molecular weight of 484.54 g/mol, XLogP of 0.36, 9 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (6R,7R)-7-[[(2R)-2-[4-(1-methyltriazol-4-yl)butanoylamino]-2-phenylacetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid is sourced from PubChem (CID 164680478), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).