(6R,7R)-7-[[(2R)-2-amino-2-phenylacetyl]-[(2-oxo-6-thiophen-2-yl-1H-pyridin-3-yl)methyl]amino]-3-methyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid

C26H24N4O5S2 — CID 22788771

IUPAC(6R,7R)-7-[[(2R)-2-amino-2-phenylacetyl]-[(2-oxo-6-thiophen-2-yl-1H-pyridin-3-yl)methyl]amino]-3-methyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
SMILESCC1=C(C(=O)O)N2C(=O)[C@@H](N(Cc3ccc(-c4cccs4)[nH]c3=O)C(=O)[C@H](N)c3ccccc3)[C@H]2SC1
InChIInChI=1S/C26H24N4O5S2/c1-14-13-37-25-21(24(33)30(25)20(14)26(34)35)29(23(32)19(27)15-6-3-2-4-7-15)12-16-9-10-17(28-22(16)31)18-8-5-11-36-18/h2-11,19,21,25H,12-13,27H2,1H3,(H,28,31)(H,34,35)/t19-,21-,25-/m1/s1
InChIKeyOMOIUXKOSOMIBD-DZRGJMJISA-N
MW536.64 g/mol
LogP2.77
Rot. Bonds7

About (6R,7R)-7-[[(2R)-2-amino-2-phenylacetyl]-[(2-oxo-6-thiophen-2-yl-1H-pyridin-3-yl)methyl]amino]-3-methyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid

(6R,7R)-7-[[(2R)-2-amino-2-phenylacetyl]-[(2-oxo-6-thiophen-2-yl-1H-pyridin-3-yl)methyl]amino]-3-methyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid (PubChem CID 22788771) has the molecular formula C26H24N4O5S2 and a molecular weight of 536.64 g/mol. Its IUPAC name is (6R,7R)-7-[[(2R)-2-amino-2-phenylacetyl]-[(2-oxo-6-thiophen-2-yl-1H-pyridin-3-yl)methyl]amino]-3-methyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid.

Molecular Properties

Compound Name(6R,7R)-7-[[(2R)-2-amino-2-phenylacetyl]-[(2-oxo-6-thiophen-2-yl-1H-pyridin-3-yl)methyl]amino]-3-methyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
PubChem CID22788771
Molecular FormulaC26H24N4O5S2
Molecular Weight536.64 g/mol
Exact Mass536.12
IUPAC Name(6R,7R)-7-[[(2R)-2-amino-2-phenylacetyl]-[(2-oxo-6-thiophen-2-yl-1H-pyridin-3-yl)methyl]amino]-3-methyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
SMILESCC1=C(C(=O)O)N2C(=O)[C@@H](N(Cc3ccc(-c4cccs4)[nH]c3=O)C(=O)[C@H](N)c3ccccc3)[C@H]2SC1
InChIInChI=1S/C26H24N4O5S2/c1-14-13-37-25-21(24(33)30(25)20(14)26(34)35)29(23(32)19(27)15-6-3-2-4-7-15)12-16-9-10-17(28-22(16)31)18-8-5-11-36-18/h2-11,19,21,25H,12-13,27H2,1H3,(H,28,31)(H,34,35)/t19-,21-,25-/m1/s1
InChIKeyOMOIUXKOSOMIBD-DZRGJMJISA-N
XLogP2.77
TPSA136.80 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500536.64
LogP ≤ 52.77
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Analyze (6R,7R)-7-[[(2R)-2-amino-2-phenylacetyl]-[(2-oxo-6-thiophen-2-yl-1H-pyridin-3-yl)methyl]amino]-3-methyl-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-amino-2-phenylacetyl]-[(2-oxo-6-thiophen-2-yl-1H-pyridin-3-yl)methyl]amino]-3-methyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?
The IUPAC name of (6R,7R)-7-[[(2R)-2-amino-2-phenylacetyl]-[(2-oxo-6-thiophen-2-yl-1H-pyridin-3-yl)methyl]amino]-3-methyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid (CID 22788771) is (6R,7R)-7-[[(2R)-2-amino-2-phenylacetyl]-[(2-oxo-6-thiophen-2-yl-1H-pyridin-3-yl)methyl]amino]-3-methyl-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-amino-2-phenylacetyl]-[(2-oxo-6-thiophen-2-yl-1H-pyridin-3-yl)methyl]amino]-3-methyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?
The canonical SMILES for (6R,7R)-7-[[(2R)-2-amino-2-phenylacetyl]-[(2-oxo-6-thiophen-2-yl-1H-pyridin-3-yl)methyl]amino]-3-methyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid is CC1=C(C(=O)O)N2C(=O)[C@@H](N(Cc3ccc(-c4cccs4)[nH]c3=O)C(=O)[C@H](N)c3ccccc3)[C@H]2SC1.
What is the InChIKey of (6R,7R)-7-[[(2R)-2-amino-2-phenylacetyl]-[(2-oxo-6-thiophen-2-yl-1H-pyridin-3-yl)methyl]amino]-3-methyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?
The InChIKey is OMOIUXKOSOMIBD-DZRGJMJISA-N. The full InChI is InChI=1S/C26H24N4O5S2/c1-14-13-37-25-21(24(33)30(25)20(14)26(34)35)29(23(32)19(27)15-6-3-2-4-7-15)12-16-9-10-17(28-22(16)31)18-8-5-11-36-18/h2-11,19,21,25H,12-13,27H2,1H3,(H,28,31)(H,34,35)/t19-,21-,25-/m1/s1.
What are the key properties of (6R,7R)-7-[[(2R)-2-amino-2-phenylacetyl]-[(2-oxo-6-thiophen-2-yl-1H-pyridin-3-yl)methyl]amino]-3-methyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?
(6R,7R)-7-[[(2R)-2-amino-2-phenylacetyl]-[(2-oxo-6-thiophen-2-yl-1H-pyridin-3-yl)methyl]amino]-3-methyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid has a molecular weight of 536.64 g/mol, XLogP of 2.77, 7 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (6R,7R)-7-[[(2R)-2-amino-2-phenylacetyl]-[(2-oxo-6-thiophen-2-yl-1H-pyridin-3-yl)methyl]amino]-3-methyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid is sourced from PubChem (CID 22788771), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).