(6R)-7-[[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-(2-carboxypropan-2-yloxyimino)acetyl]amino]-3-[(2,7-diamino-1-methyl-[1,2,4]triazolo[1,5-c]pyrimidin-1-ium-5-yl)sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate

C23H25N11O7S3 — CID 139644563

About (6R)-7-[[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-(2-carboxypropan-2-yloxyimino)acetyl]amino]-3-[(2,7-diamino-1-methyl-[1,2,4]triazolo[1,5-c]pyrimidin-1-ium-5-yl)sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate

(6R)-7-[[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-(2-carboxypropan-2-yloxyimino)acetyl]amino]-3-[(2,7-diamino-1-methyl-[1,2,4]triazolo[1,5-c]pyrimidin-1-ium-5-yl)sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate (PubChem CID 139644563) has the molecular formula C23H25N11O7S3 and a molecular weight of 663.72 g/mol. Its IUPAC name is (6R)-7-[[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-(2-carboxypropan-2-yloxyimino)acetyl]amino]-3-[(2,7-diamino-1-methyl-[1,2,4]triazolo[1,5-c]pyrimidin-1-ium-5-yl)sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate.

Molecular Properties

• Compound Name: (6R)-7-[[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-(2-carboxypropan-2-yloxyimino)acetyl]amino]-3-[(2,7-diamino-1-methyl-[1,2,4]triazolo[1,5-c]pyrimidin-1-ium-5-yl)sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
• PubChem CID: 139644563
• Molecular Formula: C23H25N11O7S3
• Molecular Weight: 663.72 g/mol
• Exact Mass: 663.11
• IUPAC Name: (6R)-7-[[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-(2-carboxypropan-2-yloxyimino)acetyl]amino]-3-[(2,7-diamino-1-methyl-[1,2,4]triazolo[1,5-c]pyrimidin-1-ium-5-yl)sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
• SMILES: C[n+]1c(N)nn2c(SCC3=C(C(=O)[O-])N4C(=O)C(NC(=O)/C(=N\OC(C)(C)C(=O)O)c5csc(N)n5)[C@H]4SC3)nc(N)cc21
• InChI: InChI=1S/C23H25N11O7S3/c1-23(2,19(39)40)41-31-12(9-7-43-21(26)27-9)15(35)29-13-16(36)33-14(18(37)38)8(5-42-17(13)33)6-44-22-28-10(24)4-11-32(3)20(25)30-34(11)22/h4,7,13,17,24H,5-6H2,1-3H3,(H7,25,26,27,29,30,35,37,38,39,40)/b31-12-/t13?,17-/m1/s1
• InChIKey: ONFAHVSSAMASJZ-CFIUJLADSA-N
• XLogP: -2.46
• TPSA: 273.45 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 17
• Rotatable Bonds: 10
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	663.72
LogP ≤ 5	-2.46
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	17

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (6R)-7-[[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-(2-carboxypropan-2-yloxyimino)acetyl]amino]-3-[(2,7-diamino-1-methyl-[1,2,4]triazolo[1,5-c]pyrimidin-1-ium-5-yl)sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate?

The IUPAC name of (6R)-7-[[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-(2-carboxypropan-2-yloxyimino)acetyl]amino]-3-[(2,7-diamino-1-methyl-[1,2,4]triazolo[1,5-c]pyrimidin-1-ium-5-yl)sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate (CID 139644563) is (6R)-7-[[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-(2-carboxypropan-2-yloxyimino)acetyl]amino]-3-[(2,7-diamino-1-methyl-[1,2,4]triazolo[1,5-c]pyrimidin-1-ium-5-yl)sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate.

What is the SMILES notation for (6R)-7-[[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-(2-carboxypropan-2-yloxyimino)acetyl]amino]-3-[(2,7-diamino-1-methyl-[1,2,4]triazolo[1,5-c]pyrimidin-1-ium-5-yl)sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate?

The canonical SMILES for (6R)-7-[[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-(2-carboxypropan-2-yloxyimino)acetyl]amino]-3-[(2,7-diamino-1-methyl-[1,2,4]triazolo[1,5-c]pyrimidin-1-ium-5-yl)sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate is C[n+]1c(N)nn2c(SCC3=C(C(=O)[O-])N4C(=O)C(NC(=O)/C(=N\OC(C)(C)C(=O)O)c5csc(N)n5)[C@H]4SC3)nc(N)cc21.

What is the InChIKey of (6R)-7-[[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-(2-carboxypropan-2-yloxyimino)acetyl]amino]-3-[(2,7-diamino-1-methyl-[1,2,4]triazolo[1,5-c]pyrimidin-1-ium-5-yl)sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate?

The InChIKey is ONFAHVSSAMASJZ-CFIUJLADSA-N. The full InChI is InChI=1S/C23H25N11O7S3/c1-23(2,19(39)40)41-31-12(9-7-43-21(26)27-9)15(35)29-13-16(36)33-14(18(37)38)8(5-42-17(13)33)6-44-22-28-10(24)4-11-32(3)20(25)30-34(11)22/h4,7,13,17,24H,5-6H2,1-3H3,(H7,25,26,27,29,30,35,37,38,39,40)/b31-12-/t13?,17-/m1/s1.

What are the key properties of (6R)-7-[[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-(2-carboxypropan-2-yloxyimino)acetyl]amino]-3-[(2,7-diamino-1-methyl-[1,2,4]triazolo[1,5-c]pyrimidin-1-ium-5-yl)sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate?

(6R)-7-[[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-(2-carboxypropan-2-yloxyimino)acetyl]amino]-3-[(2,7-diamino-1-methyl-[1,2,4]triazolo[1,5-c]pyrimidin-1-ium-5-yl)sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate has a molecular weight of 663.72 g/mol, XLogP of -2.46, 10 rotatable bonds, 5 hydrogen bond donors, and 17 hydrogen bond acceptors.

Where does this data come from?

All data for (6R)-7-[[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-(2-carboxypropan-2-yloxyimino)acetyl]amino]-3-[(2,7-diamino-1-methyl-[1,2,4]triazolo[1,5-c]pyrimidin-1-ium-5-yl)sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate is sourced from PubChem (CID 139644563), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).