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

C18H21N5O6S — CID 70613358

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

(6R)-7-[[2-amino-2-[4-(carbamoylamino)phenyl]acetyl]amino]-3-(methoxymethyl)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid (PubChem CID 70613358) has the molecular formula C18H21N5O6S and a molecular weight of 435.46 g/mol. Its IUPAC name is (6R)-7-[[2-amino-2-[4-(carbamoylamino)phenyl]acetyl]amino]-3-(methoxymethyl)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid.

Molecular Properties

• Compound Name: (6R)-7-[[2-amino-2-[4-(carbamoylamino)phenyl]acetyl]amino]-3-(methoxymethyl)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
• PubChem CID: 70613358
• Molecular Formula: C18H21N5O6S
• Molecular Weight: 435.46 g/mol
• Exact Mass: 435.12
• IUPAC Name: (6R)-7-[[2-amino-2-[4-(carbamoylamino)phenyl]acetyl]amino]-3-(methoxymethyl)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
• SMILES: COCC1=C(C(=O)O)N2C(=O)C(NC(=O)C(N)c3ccc(NC(N)=O)cc3)[C@H]2SC1
• InChI: InChI=1S/C18H21N5O6S/c1-29-6-9-7-30-16-12(15(25)23(16)13(9)17(26)27)22-14(24)11(19)8-2-4-10(5-3-8)21-18(20)28/h2-5,11-12,16H,6-7,19H2,1H3,(H,22,24)(H,26,27)(H3,20,21,28)/t11?,12?,16-/m1/s1
• InChIKey: NWLROWHFEXYKKQ-ZEPSKSRBSA-N
• XLogP: -0.44
• TPSA: 177.08 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	435.46
LogP ≤ 5	-0.44
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

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

The IUPAC name of (6R)-7-[[2-amino-2-[4-(carbamoylamino)phenyl]acetyl]amino]-3-(methoxymethyl)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid (CID 70613358) is (6R)-7-[[2-amino-2-[4-(carbamoylamino)phenyl]acetyl]amino]-3-(methoxymethyl)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid.

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

The canonical SMILES for (6R)-7-[[2-amino-2-[4-(carbamoylamino)phenyl]acetyl]amino]-3-(methoxymethyl)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid is COCC1=C(C(=O)O)N2C(=O)C(NC(=O)C(N)c3ccc(NC(N)=O)cc3)[C@H]2SC1.

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

The InChIKey is NWLROWHFEXYKKQ-ZEPSKSRBSA-N. The full InChI is InChI=1S/C18H21N5O6S/c1-29-6-9-7-30-16-12(15(25)23(16)13(9)17(26)27)22-14(24)11(19)8-2-4-10(5-3-8)21-18(20)28/h2-5,11-12,16H,6-7,19H2,1H3,(H,22,24)(H,26,27)(H3,20,21,28)/t11?,12?,16-/m1/s1.

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

(6R)-7-[[2-amino-2-[4-(carbamoylamino)phenyl]acetyl]amino]-3-(methoxymethyl)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid has a molecular weight of 435.46 g/mol, XLogP of -0.44, 7 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (6R)-7-[[2-amino-2-[4-(carbamoylamino)phenyl]acetyl]amino]-3-(methoxymethyl)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid is sourced from PubChem (CID 70613358), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).