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

C29H27N9O7S4 — CID 25070730

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

(6R,7R)-7-[[(2E)-2-(2-amino-1,3-thiazol-4-yl)-2-(2-carboxypropan-2-yloxyimino)acetyl]amino]-8-oxo-3-[[4-[(4-pyridin-3-ylimidazol-1-yl)methyl]-1,3-thiazol-2-yl]sulfanylmethyl]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid (PubChem CID 25070730) has the molecular formula C29H27N9O7S4 and a molecular weight of 741.86 g/mol. Its IUPAC name is (6R,7R)-7-[[(2E)-2-(2-amino-1,3-thiazol-4-yl)-2-(2-carboxypropan-2-yloxyimino)acetyl]amino]-8-oxo-3-[[4-[(4-pyridin-3-ylimidazol-1-yl)methyl]-1,3-thiazol-2-yl]sulfanylmethyl]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid.

Molecular Properties

• Compound Name: (6R,7R)-7-[[(2E)-2-(2-amino-1,3-thiazol-4-yl)-2-(2-carboxypropan-2-yloxyimino)acetyl]amino]-8-oxo-3-[[4-[(4-pyridin-3-ylimidazol-1-yl)methyl]-1,3-thiazol-2-yl]sulfanylmethyl]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
• PubChem CID: 25070730
• Molecular Formula: C29H27N9O7S4
• Molecular Weight: 741.86 g/mol
• Exact Mass: 741.09
• IUPAC Name: (6R,7R)-7-[[(2E)-2-(2-amino-1,3-thiazol-4-yl)-2-(2-carboxypropan-2-yloxyimino)acetyl]amino]-8-oxo-3-[[4-[(4-pyridin-3-ylimidazol-1-yl)methyl]-1,3-thiazol-2-yl]sulfanylmethyl]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
• SMILES: CC(C)(O/N=C(/C(=O)N[C@@H]1C(=O)N2C(C(=O)O)=C(CSc3nc(Cn4cnc(-c5cccnc5)c4)cs3)CS[C@H]12)c1csc(N)n1)C(=O)O
• InChI: InChI=1S/C29H27N9O7S4/c1-29(2,26(43)44)45-36-19(18-12-47-27(30)34-18)22(39)35-20-23(40)38-21(25(41)42)15(9-46-24(20)38)10-48-28-33-16(11-49-28)7-37-8-17(32-13-37)14-4-3-5-31-6-14/h3-6,8,11-13,20,24H,7,9-10H2,1-2H3,(H2,30,34)(H,35,39)(H,41,42)(H,43,44)/b36-19+/t20-,24-/m1/s1
• InChIKey: YQIBPSXADMDRRX-VWDMJMRBSA-N
• XLogP: 2.60
• TPSA: 228.11 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 16
• Rotatable Bonds: 13
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	741.86
LogP ≤ 5	2.60
H-Bond Donors ≤ 5	4
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,7R)-7-[[(2E)-2-(2-amino-1,3-thiazol-4-yl)-2-(2-carboxypropan-2-yloxyimino)acetyl]amino]-8-oxo-3-[[4-[(4-pyridin-3-ylimidazol-1-yl)methyl]-1,3-thiazol-2-yl]sulfanylmethyl]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?

The IUPAC name of (6R,7R)-7-[[(2E)-2-(2-amino-1,3-thiazol-4-yl)-2-(2-carboxypropan-2-yloxyimino)acetyl]amino]-8-oxo-3-[[4-[(4-pyridin-3-ylimidazol-1-yl)methyl]-1,3-thiazol-2-yl]sulfanylmethyl]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid (CID 25070730) is (6R,7R)-7-[[(2E)-2-(2-amino-1,3-thiazol-4-yl)-2-(2-carboxypropan-2-yloxyimino)acetyl]amino]-8-oxo-3-[[4-[(4-pyridin-3-ylimidazol-1-yl)methyl]-1,3-thiazol-2-yl]sulfanylmethyl]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid.

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

The canonical SMILES for (6R,7R)-7-[[(2E)-2-(2-amino-1,3-thiazol-4-yl)-2-(2-carboxypropan-2-yloxyimino)acetyl]amino]-8-oxo-3-[[4-[(4-pyridin-3-ylimidazol-1-yl)methyl]-1,3-thiazol-2-yl]sulfanylmethyl]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid is CC(C)(O/N=C(/C(=O)N[C@@H]1C(=O)N2C(C(=O)O)=C(CSc3nc(Cn4cnc(-c5cccnc5)c4)cs3)CS[C@H]12)c1csc(N)n1)C(=O)O.

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

The InChIKey is YQIBPSXADMDRRX-VWDMJMRBSA-N. The full InChI is InChI=1S/C29H27N9O7S4/c1-29(2,26(43)44)45-36-19(18-12-47-27(30)34-18)22(39)35-20-23(40)38-21(25(41)42)15(9-46-24(20)38)10-48-28-33-16(11-49-28)7-37-8-17(32-13-37)14-4-3-5-31-6-14/h3-6,8,11-13,20,24H,7,9-10H2,1-2H3,(H2,30,34)(H,35,39)(H,41,42)(H,43,44)/b36-19+/t20-,24-/m1/s1.

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

(6R,7R)-7-[[(2E)-2-(2-amino-1,3-thiazol-4-yl)-2-(2-carboxypropan-2-yloxyimino)acetyl]amino]-8-oxo-3-[[4-[(4-pyridin-3-ylimidazol-1-yl)methyl]-1,3-thiazol-2-yl]sulfanylmethyl]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid has a molecular weight of 741.86 g/mol, XLogP of 2.60, 13 rotatable bonds, 4 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for (6R,7R)-7-[[(2E)-2-(2-amino-1,3-thiazol-4-yl)-2-(2-carboxypropan-2-yloxyimino)acetyl]amino]-8-oxo-3-[[4-[(4-pyridin-3-ylimidazol-1-yl)methyl]-1,3-thiazol-2-yl]sulfanylmethyl]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid is sourced from PubChem (CID 25070730), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).