(6S)-7-[[2-amino-2-[4-(carbamoylamino)phenyl]acetyl]amino]-3-[[5-(carboxymethyl)-1,3,4-oxadiazol-2-yl]sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid

C21H21N7O8S2 — CID 54303525

About (6S)-7-[[2-amino-2-[4-(carbamoylamino)phenyl]acetyl]amino]-3-[[5-(carboxymethyl)-1,3,4-oxadiazol-2-yl]sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid

(6S)-7-[[2-amino-2-[4-(carbamoylamino)phenyl]acetyl]amino]-3-[[5-(carboxymethyl)-1,3,4-oxadiazol-2-yl]sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid (PubChem CID 54303525) has the molecular formula C21H21N7O8S2 and a molecular weight of 563.57 g/mol. Its IUPAC name is (6S)-7-[[2-amino-2-[4-(carbamoylamino)phenyl]acetyl]amino]-3-[[5-(carboxymethyl)-1,3,4-oxadiazol-2-yl]sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid.

Molecular Properties

• Compound Name: (6S)-7-[[2-amino-2-[4-(carbamoylamino)phenyl]acetyl]amino]-3-[[5-(carboxymethyl)-1,3,4-oxadiazol-2-yl]sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
• PubChem CID: 54303525
• Molecular Formula: C21H21N7O8S2
• Molecular Weight: 563.57 g/mol
• Exact Mass: 563.09
• IUPAC Name: (6S)-7-[[2-amino-2-[4-(carbamoylamino)phenyl]acetyl]amino]-3-[[5-(carboxymethyl)-1,3,4-oxadiazol-2-yl]sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
• SMILES: NC(=O)Nc1ccc(C(N)C(=O)NC2C(=O)N3C(C(=O)O)=C(CSc4nnc(CC(=O)O)o4)CS[C@@H]23)cc1
• InChI: InChI=1S/C21H21N7O8S2/c22-13(8-1-3-10(4-2-8)24-20(23)35)16(31)25-14-17(32)28-15(19(33)34)9(6-37-18(14)28)7-38-21-27-26-11(36-21)5-12(29)30/h1-4,13-14,18H,5-7,22H2,(H,25,31)(H,29,30)(H,33,34)(H3,23,24,35)/t13?,14?,18-/m0/s1
• InChIKey: SFWMGXKWTNTAFM-JRSKDTKFSA-N
• XLogP: -0.28
• TPSA: 244.07 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 11
• Rotatable Bonds: 10
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	563.57
LogP ≤ 5	-0.28
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	11

Frequently Asked Questions

What is the IUPAC name of (6S)-7-[[2-amino-2-[4-(carbamoylamino)phenyl]acetyl]amino]-3-[[5-(carboxymethyl)-1,3,4-oxadiazol-2-yl]sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?

The IUPAC name of (6S)-7-[[2-amino-2-[4-(carbamoylamino)phenyl]acetyl]amino]-3-[[5-(carboxymethyl)-1,3,4-oxadiazol-2-yl]sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid (CID 54303525) is (6S)-7-[[2-amino-2-[4-(carbamoylamino)phenyl]acetyl]amino]-3-[[5-(carboxymethyl)-1,3,4-oxadiazol-2-yl]sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid.

What is the SMILES notation for (6S)-7-[[2-amino-2-[4-(carbamoylamino)phenyl]acetyl]amino]-3-[[5-(carboxymethyl)-1,3,4-oxadiazol-2-yl]sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?

The canonical SMILES for (6S)-7-[[2-amino-2-[4-(carbamoylamino)phenyl]acetyl]amino]-3-[[5-(carboxymethyl)-1,3,4-oxadiazol-2-yl]sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid is NC(=O)Nc1ccc(C(N)C(=O)NC2C(=O)N3C(C(=O)O)=C(CSc4nnc(CC(=O)O)o4)CS[C@@H]23)cc1.

What is the InChIKey of (6S)-7-[[2-amino-2-[4-(carbamoylamino)phenyl]acetyl]amino]-3-[[5-(carboxymethyl)-1,3,4-oxadiazol-2-yl]sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?

The InChIKey is SFWMGXKWTNTAFM-JRSKDTKFSA-N. The full InChI is InChI=1S/C21H21N7O8S2/c22-13(8-1-3-10(4-2-8)24-20(23)35)16(31)25-14-17(32)28-15(19(33)34)9(6-37-18(14)28)7-38-21-27-26-11(36-21)5-12(29)30/h1-4,13-14,18H,5-7,22H2,(H,25,31)(H,29,30)(H,33,34)(H3,23,24,35)/t13?,14?,18-/m0/s1.

What are the key properties of (6S)-7-[[2-amino-2-[4-(carbamoylamino)phenyl]acetyl]amino]-3-[[5-(carboxymethyl)-1,3,4-oxadiazol-2-yl]sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?

(6S)-7-[[2-amino-2-[4-(carbamoylamino)phenyl]acetyl]amino]-3-[[5-(carboxymethyl)-1,3,4-oxadiazol-2-yl]sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid has a molecular weight of 563.57 g/mol, XLogP of -0.28, 10 rotatable bonds, 6 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for (6S)-7-[[2-amino-2-[4-(carbamoylamino)phenyl]acetyl]amino]-3-[[5-(carboxymethyl)-1,3,4-oxadiazol-2-yl]sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid is sourced from PubChem (CID 54303525), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).