3-[[4-amino-5-(3-aminopropanoylamino)pyrimidin-1-ium-1-yl]methyl]-7-[[2-(2-amino-1,3-thiazol-4-yl)-2-(2-carboxypropan-2-yloxyimino)acetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid

C24H29N10O8S2+ — CID 153209448

About 3-[[4-amino-5-(3-aminopropanoylamino)pyrimidin-1-ium-1-yl]methyl]-7-[[2-(2-amino-1,3-thiazol-4-yl)-2-(2-carboxypropan-2-yloxyimino)acetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid

3-[[4-amino-5-(3-aminopropanoylamino)pyrimidin-1-ium-1-yl]methyl]-7-[[2-(2-amino-1,3-thiazol-4-yl)-2-(2-carboxypropan-2-yloxyimino)acetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid (PubChem CID 153209448) has the molecular formula C24H29N10O8S2+ and a molecular weight of 649.69 g/mol. Its IUPAC name is 3-[[4-amino-5-(3-aminopropanoylamino)pyrimidin-1-ium-1-yl]methyl]-7-[[2-(2-amino-1,3-thiazol-4-yl)-2-(2-carboxypropan-2-yloxyimino)acetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid.

Molecular Properties

• Compound Name: 3-[[4-amino-5-(3-aminopropanoylamino)pyrimidin-1-ium-1-yl]methyl]-7-[[2-(2-amino-1,3-thiazol-4-yl)-2-(2-carboxypropan-2-yloxyimino)acetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
• PubChem CID: 153209448
• Molecular Formula: C24H29N10O8S2+
• Molecular Weight: 649.69 g/mol
• Exact Mass: 649.16
• IUPAC Name: 3-[[4-amino-5-(3-aminopropanoylamino)pyrimidin-1-ium-1-yl]methyl]-7-[[2-(2-amino-1,3-thiazol-4-yl)-2-(2-carboxypropan-2-yloxyimino)acetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
• SMILES: CC(C)(ON=C(C(=O)NC1C(=O)N2C(C(=O)O)=C(C[n+]3cnc(N)c(NC(=O)CCN)c3)CSC12)c1csc(N)n1)C(=O)O
• InChI: InChI=1S/C24H28N10O8S2/c1-24(2,22(40)41)42-32-14(12-8-44-23(27)30-12)18(36)31-15-19(37)34-16(21(38)39)10(7-43-20(15)34)5-33-6-11(17(26)28-9-33)29-13(35)3-4-25/h6,8-9,15,20,26H,3-5,7,25H2,1-2H3,(H6,27,29,30,31,35,36,38,39,40,41)/p+1
• InChIKey: BCJTTXVFSRUQJH-UHFFFAOYSA-O
• XLogP: -1.70
• TPSA: 282.42 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 14
• Rotatable Bonds: 12
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	649.69
LogP ≤ 5	-1.70
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	14

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 3-[[4-amino-5-(3-aminopropanoylamino)pyrimidin-1-ium-1-yl]methyl]-7-[[2-(2-amino-1,3-thiazol-4-yl)-2-(2-carboxypropan-2-yloxyimino)acetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?

The IUPAC name of 3-[[4-amino-5-(3-aminopropanoylamino)pyrimidin-1-ium-1-yl]methyl]-7-[[2-(2-amino-1,3-thiazol-4-yl)-2-(2-carboxypropan-2-yloxyimino)acetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid (CID 153209448) is 3-[[4-amino-5-(3-aminopropanoylamino)pyrimidin-1-ium-1-yl]methyl]-7-[[2-(2-amino-1,3-thiazol-4-yl)-2-(2-carboxypropan-2-yloxyimino)acetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid.

What is the SMILES notation for 3-[[4-amino-5-(3-aminopropanoylamino)pyrimidin-1-ium-1-yl]methyl]-7-[[2-(2-amino-1,3-thiazol-4-yl)-2-(2-carboxypropan-2-yloxyimino)acetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?

The canonical SMILES for 3-[[4-amino-5-(3-aminopropanoylamino)pyrimidin-1-ium-1-yl]methyl]-7-[[2-(2-amino-1,3-thiazol-4-yl)-2-(2-carboxypropan-2-yloxyimino)acetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid is CC(C)(ON=C(C(=O)NC1C(=O)N2C(C(=O)O)=C(C[n+]3cnc(N)c(NC(=O)CCN)c3)CSC12)c1csc(N)n1)C(=O)O.

What is the InChIKey of 3-[[4-amino-5-(3-aminopropanoylamino)pyrimidin-1-ium-1-yl]methyl]-7-[[2-(2-amino-1,3-thiazol-4-yl)-2-(2-carboxypropan-2-yloxyimino)acetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?

The InChIKey is BCJTTXVFSRUQJH-UHFFFAOYSA-O. The full InChI is InChI=1S/C24H28N10O8S2/c1-24(2,22(40)41)42-32-14(12-8-44-23(27)30-12)18(36)31-15-19(37)34-16(21(38)39)10(7-43-20(15)34)5-33-6-11(17(26)28-9-33)29-13(35)3-4-25/h6,8-9,15,20,26H,3-5,7,25H2,1-2H3,(H6,27,29,30,31,35,36,38,39,40,41)/p+1.

What are the key properties of 3-[[4-amino-5-(3-aminopropanoylamino)pyrimidin-1-ium-1-yl]methyl]-7-[[2-(2-amino-1,3-thiazol-4-yl)-2-(2-carboxypropan-2-yloxyimino)acetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?

3-[[4-amino-5-(3-aminopropanoylamino)pyrimidin-1-ium-1-yl]methyl]-7-[[2-(2-amino-1,3-thiazol-4-yl)-2-(2-carboxypropan-2-yloxyimino)acetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid has a molecular weight of 649.69 g/mol, XLogP of -1.70, 12 rotatable bonds, 7 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[[4-amino-5-(3-aminopropanoylamino)pyrimidin-1-ium-1-yl]methyl]-7-[[2-(2-amino-1,3-thiazol-4-yl)-2-(2-carboxypropan-2-yloxyimino)acetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid is sourced from PubChem (CID 153209448), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).