(6R,7R)-7-[[2-[4-[[(4R)-4-amino-4-carboxybutanoyl]amino]phenyl]acetyl]amino]-3-(carbamoyloxymethyl)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid

C22H25N5O9S — CID 70504779

About (6R,7R)-7-[[2-[4-[[(4R)-4-amino-4-carboxybutanoyl]amino]phenyl]acetyl]amino]-3-(carbamoyloxymethyl)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid

(6R,7R)-7-[[2-[4-[[(4R)-4-amino-4-carboxybutanoyl]amino]phenyl]acetyl]amino]-3-(carbamoyloxymethyl)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid (PubChem CID 70504779) has the molecular formula C22H25N5O9S and a molecular weight of 535.54 g/mol. Its IUPAC name is (6R,7R)-7-[[2-[4-[[(4R)-4-amino-4-carboxybutanoyl]amino]phenyl]acetyl]amino]-3-(carbamoyloxymethyl)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid.

Molecular Properties

• Compound Name: (6R,7R)-7-[[2-[4-[[(4R)-4-amino-4-carboxybutanoyl]amino]phenyl]acetyl]amino]-3-(carbamoyloxymethyl)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
• PubChem CID: 70504779
• Molecular Formula: C22H25N5O9S
• Molecular Weight: 535.54 g/mol
• Exact Mass: 535.14
• IUPAC Name: (6R,7R)-7-[[2-[4-[[(4R)-4-amino-4-carboxybutanoyl]amino]phenyl]acetyl]amino]-3-(carbamoyloxymethyl)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
• SMILES: NC(=O)OCC1=C(C(=O)O)N2C(=O)[C@@H](NC(=O)Cc3ccc(NC(=O)CC[C@@H](N)C(=O)O)cc3)[C@H]2SC1
• InChI: InChI=1S/C22H25N5O9S/c23-13(20(31)32)5-6-14(28)25-12-3-1-10(2-4-12)7-15(29)26-16-18(30)27-17(21(33)34)11(8-36-22(24)35)9-37-19(16)27/h1-4,13,16,19H,5-9,23H2,(H2,24,35)(H,25,28)(H,26,29)(H,31,32)(H,33,34)/t13-,16-,19-/m1/s1
• InChIKey: XKNUHXFQDWIKPW-VVFCZOMOSA-N
• XLogP: -0.81
• TPSA: 231.45 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 9
• Rotatable Bonds: 11
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	535.54
LogP ≤ 5	-0.81
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of (6R,7R)-7-[[2-[4-[[(4R)-4-amino-4-carboxybutanoyl]amino]phenyl]acetyl]amino]-3-(carbamoyloxymethyl)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?

The IUPAC name of (6R,7R)-7-[[2-[4-[[(4R)-4-amino-4-carboxybutanoyl]amino]phenyl]acetyl]amino]-3-(carbamoyloxymethyl)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid (CID 70504779) is (6R,7R)-7-[[2-[4-[[(4R)-4-amino-4-carboxybutanoyl]amino]phenyl]acetyl]amino]-3-(carbamoyloxymethyl)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid.

What is the SMILES notation for (6R,7R)-7-[[2-[4-[[(4R)-4-amino-4-carboxybutanoyl]amino]phenyl]acetyl]amino]-3-(carbamoyloxymethyl)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?

The canonical SMILES for (6R,7R)-7-[[2-[4-[[(4R)-4-amino-4-carboxybutanoyl]amino]phenyl]acetyl]amino]-3-(carbamoyloxymethyl)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid is NC(=O)OCC1=C(C(=O)O)N2C(=O)[C@@H](NC(=O)Cc3ccc(NC(=O)CC[C@@H](N)C(=O)O)cc3)[C@H]2SC1.

What is the InChIKey of (6R,7R)-7-[[2-[4-[[(4R)-4-amino-4-carboxybutanoyl]amino]phenyl]acetyl]amino]-3-(carbamoyloxymethyl)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?

The InChIKey is XKNUHXFQDWIKPW-VVFCZOMOSA-N. The full InChI is InChI=1S/C22H25N5O9S/c23-13(20(31)32)5-6-14(28)25-12-3-1-10(2-4-12)7-15(29)26-16-18(30)27-17(21(33)34)11(8-36-22(24)35)9-37-19(16)27/h1-4,13,16,19H,5-9,23H2,(H2,24,35)(H,25,28)(H,26,29)(H,31,32)(H,33,34)/t13-,16-,19-/m1/s1.

What are the key properties of (6R,7R)-7-[[2-[4-[[(4R)-4-amino-4-carboxybutanoyl]amino]phenyl]acetyl]amino]-3-(carbamoyloxymethyl)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?

(6R,7R)-7-[[2-[4-[[(4R)-4-amino-4-carboxybutanoyl]amino]phenyl]acetyl]amino]-3-(carbamoyloxymethyl)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid has a molecular weight of 535.54 g/mol, XLogP of -0.81, 11 rotatable bonds, 6 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (6R,7R)-7-[[2-[4-[[(4R)-4-amino-4-carboxybutanoyl]amino]phenyl]acetyl]amino]-3-(carbamoyloxymethyl)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid is sourced from PubChem (CID 70504779), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).