(6R)-7-[[(2E)-2-(1-aminobutan-2-yloxyimino)-2-(2-amino-1,3-thiazol-4-yl)acetyl]amino]-3-[[1-(carboxymethyl)tetrazol-5-yl]sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid

C20H24N10O7S3 — CID 88615638

About (6R)-7-[[(2E)-2-(1-aminobutan-2-yloxyimino)-2-(2-amino-1,3-thiazol-4-yl)acetyl]amino]-3-[[1-(carboxymethyl)tetrazol-5-yl]sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid

(6R)-7-[[(2E)-2-(1-aminobutan-2-yloxyimino)-2-(2-amino-1,3-thiazol-4-yl)acetyl]amino]-3-[[1-(carboxymethyl)tetrazol-5-yl]sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid (PubChem CID 88615638) has the molecular formula C20H24N10O7S3 and a molecular weight of 612.68 g/mol. Its IUPAC name is (6R)-7-[[(2E)-2-(1-aminobutan-2-yloxyimino)-2-(2-amino-1,3-thiazol-4-yl)acetyl]amino]-3-[[1-(carboxymethyl)tetrazol-5-yl]sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid.

Molecular Properties

• Compound Name: (6R)-7-[[(2E)-2-(1-aminobutan-2-yloxyimino)-2-(2-amino-1,3-thiazol-4-yl)acetyl]amino]-3-[[1-(carboxymethyl)tetrazol-5-yl]sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
• PubChem CID: 88615638
• Molecular Formula: C20H24N10O7S3
• Molecular Weight: 612.68 g/mol
• Exact Mass: 612.10
• IUPAC Name: (6R)-7-[[(2E)-2-(1-aminobutan-2-yloxyimino)-2-(2-amino-1,3-thiazol-4-yl)acetyl]amino]-3-[[1-(carboxymethyl)tetrazol-5-yl]sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
• SMILES: CCC(CN)O/N=C(/C(=O)NC1C(=O)N2C(C(=O)O)=C(CSc3nnnn3CC(=O)O)CS[C@H]12)c1csc(N)n1
• InChI: InChI=1S/C20H24N10O7S3/c1-2-9(3-21)37-26-12(10-7-39-19(22)23-10)15(33)24-13-16(34)30-14(18(35)36)8(5-38-17(13)30)6-40-20-25-27-28-29(20)4-11(31)32/h7,9,13,17H,2-6,21H2,1H3,(H2,22,23)(H,24,33)(H,31,32)(H,35,36)/b26-12+/t9?,13?,17-/m1/s1
• InChIKey: YIYXDEOILKGHBB-JIDHJOMXSA-N
• XLogP: -1.21
• TPSA: 254.13 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 16
• Rotatable Bonds: 13
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	612.68
LogP ≤ 5	-1.21
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	16

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (6R)-7-[[(2E)-2-(1-aminobutan-2-yloxyimino)-2-(2-amino-1,3-thiazol-4-yl)acetyl]amino]-3-[[1-(carboxymethyl)tetrazol-5-yl]sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?

The IUPAC name of (6R)-7-[[(2E)-2-(1-aminobutan-2-yloxyimino)-2-(2-amino-1,3-thiazol-4-yl)acetyl]amino]-3-[[1-(carboxymethyl)tetrazol-5-yl]sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid (CID 88615638) is (6R)-7-[[(2E)-2-(1-aminobutan-2-yloxyimino)-2-(2-amino-1,3-thiazol-4-yl)acetyl]amino]-3-[[1-(carboxymethyl)tetrazol-5-yl]sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid.

What is the SMILES notation for (6R)-7-[[(2E)-2-(1-aminobutan-2-yloxyimino)-2-(2-amino-1,3-thiazol-4-yl)acetyl]amino]-3-[[1-(carboxymethyl)tetrazol-5-yl]sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?

The canonical SMILES for (6R)-7-[[(2E)-2-(1-aminobutan-2-yloxyimino)-2-(2-amino-1,3-thiazol-4-yl)acetyl]amino]-3-[[1-(carboxymethyl)tetrazol-5-yl]sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid is CCC(CN)O/N=C(/C(=O)NC1C(=O)N2C(C(=O)O)=C(CSc3nnnn3CC(=O)O)CS[C@H]12)c1csc(N)n1.

What is the InChIKey of (6R)-7-[[(2E)-2-(1-aminobutan-2-yloxyimino)-2-(2-amino-1,3-thiazol-4-yl)acetyl]amino]-3-[[1-(carboxymethyl)tetrazol-5-yl]sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?

The InChIKey is YIYXDEOILKGHBB-JIDHJOMXSA-N. The full InChI is InChI=1S/C20H24N10O7S3/c1-2-9(3-21)37-26-12(10-7-39-19(22)23-10)15(33)24-13-16(34)30-14(18(35)36)8(5-38-17(13)30)6-40-20-25-27-28-29(20)4-11(31)32/h7,9,13,17H,2-6,21H2,1H3,(H2,22,23)(H,24,33)(H,31,32)(H,35,36)/b26-12+/t9?,13?,17-/m1/s1.

What are the key properties of (6R)-7-[[(2E)-2-(1-aminobutan-2-yloxyimino)-2-(2-amino-1,3-thiazol-4-yl)acetyl]amino]-3-[[1-(carboxymethyl)tetrazol-5-yl]sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?

(6R)-7-[[(2E)-2-(1-aminobutan-2-yloxyimino)-2-(2-amino-1,3-thiazol-4-yl)acetyl]amino]-3-[[1-(carboxymethyl)tetrazol-5-yl]sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid has a molecular weight of 612.68 g/mol, XLogP of -1.21, 13 rotatable bonds, 5 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for (6R)-7-[[(2E)-2-(1-aminobutan-2-yloxyimino)-2-(2-amino-1,3-thiazol-4-yl)acetyl]amino]-3-[[1-(carboxymethyl)tetrazol-5-yl]sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid is sourced from PubChem (CID 88615638), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).