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

C21H22N4O4S — CID 90673665

IUPAC(6R,7R)-7-[[(2R)-2-amino-2-phenylacetyl]amino]-3-[(1-methylpyrrol-2-yl)methyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
SMILESCn1cccc1CC1=C(C(=O)O)N2C(=O)[C@@H](NC(=O)[C@H](N)c3ccccc3)[C@H]2SC1
InChIInChI=1S/C21H22N4O4S/c1-24-9-5-8-14(24)10-13-11-30-20-16(19(27)25(20)17(13)21(28)29)23-18(26)15(22)12-6-3-2-4-7-12/h2-9,15-16,20H,10-11,22H2,1H3,(H,23,26)(H,28,29)/t15-,16-,20-/m1/s1
InChIKeyVTXRDRCRFUFNCX-JXXFODFXSA-N
MW426.50 g/mol
LogP1.01
Rot. Bonds6

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

(6R,7R)-7-[[(2R)-2-amino-2-phenylacetyl]amino]-3-[(1-methylpyrrol-2-yl)methyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid (PubChem CID 90673665) has the molecular formula C21H22N4O4S and a molecular weight of 426.50 g/mol. Its IUPAC name is (6R,7R)-7-[[(2R)-2-amino-2-phenylacetyl]amino]-3-[(1-methylpyrrol-2-yl)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]amino]-3-[(1-methylpyrrol-2-yl)methyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
PubChem CID90673665
Molecular FormulaC21H22N4O4S
Molecular Weight426.50 g/mol
Exact Mass426.14
IUPAC Name(6R,7R)-7-[[(2R)-2-amino-2-phenylacetyl]amino]-3-[(1-methylpyrrol-2-yl)methyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
SMILESCn1cccc1CC1=C(C(=O)O)N2C(=O)[C@@H](NC(=O)[C@H](N)c3ccccc3)[C@H]2SC1
InChIInChI=1S/C21H22N4O4S/c1-24-9-5-8-14(24)10-13-11-30-20-16(19(27)25(20)17(13)21(28)29)23-18(26)15(22)12-6-3-2-4-7-12/h2-9,15-16,20H,10-11,22H2,1H3,(H,23,26)(H,28,29)/t15-,16-,20-/m1/s1
InChIKeyVTXRDRCRFUFNCX-JXXFODFXSA-N
XLogP1.01
TPSA117.66 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.50
LogP ≤ 51.01
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Analyze (6R,7R)-7-[[(2R)-2-amino-2-phenylacetyl]amino]-3-[(1-methylpyrrol-2-yl)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]amino]-3-[(1-methylpyrrol-2-yl)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]amino]-3-[(1-methylpyrrol-2-yl)methyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid (CID 90673665) is (6R,7R)-7-[[(2R)-2-amino-2-phenylacetyl]amino]-3-[(1-methylpyrrol-2-yl)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]amino]-3-[(1-methylpyrrol-2-yl)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]amino]-3-[(1-methylpyrrol-2-yl)methyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid is Cn1cccc1CC1=C(C(=O)O)N2C(=O)[C@@H](NC(=O)[C@H](N)c3ccccc3)[C@H]2SC1.
What is the InChIKey of (6R,7R)-7-[[(2R)-2-amino-2-phenylacetyl]amino]-3-[(1-methylpyrrol-2-yl)methyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?
The InChIKey is VTXRDRCRFUFNCX-JXXFODFXSA-N. The full InChI is InChI=1S/C21H22N4O4S/c1-24-9-5-8-14(24)10-13-11-30-20-16(19(27)25(20)17(13)21(28)29)23-18(26)15(22)12-6-3-2-4-7-12/h2-9,15-16,20H,10-11,22H2,1H3,(H,23,26)(H,28,29)/t15-,16-,20-/m1/s1.
What are the key properties of (6R,7R)-7-[[(2R)-2-amino-2-phenylacetyl]amino]-3-[(1-methylpyrrol-2-yl)methyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?
(6R,7R)-7-[[(2R)-2-amino-2-phenylacetyl]amino]-3-[(1-methylpyrrol-2-yl)methyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid has a molecular weight of 426.50 g/mol, XLogP of 1.01, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (6R,7R)-7-[[(2R)-2-amino-2-phenylacetyl]amino]-3-[(1-methylpyrrol-2-yl)methyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid is sourced from PubChem (CID 90673665), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).