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

C27H26N4O6S — CID 22788777

IUPAC(6R,7R)-7-[[(2R)-2-amino-2-phenylacetyl]-[[6-(furan-2-ylmethyl)-2-oxo-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(Cc4ccco4)[nH]c3=O)C(=O)[C@H](N)c3ccccc3)[C@H]2SC1
InChIInChI=1S/C27H26N4O6S/c1-15-14-38-26-22(25(34)31(26)21(15)27(35)36)30(24(33)20(28)16-6-3-2-4-7-16)13-17-9-10-18(29-23(17)32)12-19-8-5-11-37-19/h2-11,20,22,26H,12-14,28H2,1H3,(H,29,32)(H,35,36)/t20-,22-,26-/m1/s1
InChIKeyCDWAFDRUYHTVKJ-RQNQAMLKSA-N
MW534.59 g/mol
LogP2.23
Rot. Bonds8

About (6R,7R)-7-[[(2R)-2-amino-2-phenylacetyl]-[[6-(furan-2-ylmethyl)-2-oxo-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]-[[6-(furan-2-ylmethyl)-2-oxo-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 22788777) has the molecular formula C27H26N4O6S and a molecular weight of 534.59 g/mol. Its IUPAC name is (6R,7R)-7-[[(2R)-2-amino-2-phenylacetyl]-[[6-(furan-2-ylmethyl)-2-oxo-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]-[[6-(furan-2-ylmethyl)-2-oxo-1H-pyridin-3-yl]methyl]amino]-3-methyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
PubChem CID22788777
Molecular FormulaC27H26N4O6S
Molecular Weight534.59 g/mol
Exact Mass534.16
IUPAC Name(6R,7R)-7-[[(2R)-2-amino-2-phenylacetyl]-[[6-(furan-2-ylmethyl)-2-oxo-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(Cc4ccco4)[nH]c3=O)C(=O)[C@H](N)c3ccccc3)[C@H]2SC1
InChIInChI=1S/C27H26N4O6S/c1-15-14-38-26-22(25(34)31(26)21(15)27(35)36)30(24(33)20(28)16-6-3-2-4-7-16)13-17-9-10-18(29-23(17)32)12-19-8-5-11-37-19/h2-11,20,22,26H,12-14,28H2,1H3,(H,29,32)(H,35,36)/t20-,22-,26-/m1/s1
InChIKeyCDWAFDRUYHTVKJ-RQNQAMLKSA-N
XLogP2.23
TPSA149.94 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500534.59
LogP ≤ 52.23
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Analyze (6R,7R)-7-[[(2R)-2-amino-2-phenylacetyl]-[[6-(furan-2-ylmethyl)-2-oxo-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]-[[6-(furan-2-ylmethyl)-2-oxo-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]-[[6-(furan-2-ylmethyl)-2-oxo-1H-pyridin-3-yl]methyl]amino]-3-methyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid (CID 22788777) is (6R,7R)-7-[[(2R)-2-amino-2-phenylacetyl]-[[6-(furan-2-ylmethyl)-2-oxo-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]-[[6-(furan-2-ylmethyl)-2-oxo-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]-[[6-(furan-2-ylmethyl)-2-oxo-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(Cc4ccco4)[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]-[[6-(furan-2-ylmethyl)-2-oxo-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 CDWAFDRUYHTVKJ-RQNQAMLKSA-N. The full InChI is InChI=1S/C27H26N4O6S/c1-15-14-38-26-22(25(34)31(26)21(15)27(35)36)30(24(33)20(28)16-6-3-2-4-7-16)13-17-9-10-18(29-23(17)32)12-19-8-5-11-37-19/h2-11,20,22,26H,12-14,28H2,1H3,(H,29,32)(H,35,36)/t20-,22-,26-/m1/s1.
What are the key properties of (6R,7R)-7-[[(2R)-2-amino-2-phenylacetyl]-[[6-(furan-2-ylmethyl)-2-oxo-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]-[[6-(furan-2-ylmethyl)-2-oxo-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 534.59 g/mol, XLogP of 2.23, 8 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]-[[6-(furan-2-ylmethyl)-2-oxo-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 22788777), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).