(6R,7R)-3-[(E)-3-[4-amino-5-(2-aminoethylamino)pyrimidin-1-ium-1-yl]prop-1-enyl]-7-[[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-[(1S)-1-carboxyethoxy]iminoacetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid

C24H29N10O7S2+ — CID 71468385

About (6R,7R)-3-[(E)-3-[4-amino-5-(2-aminoethylamino)pyrimidin-1-ium-1-yl]prop-1-enyl]-7-[[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-[(1S)-1-carboxyethoxy]iminoacetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid

(6R,7R)-3-[(E)-3-[4-amino-5-(2-aminoethylamino)pyrimidin-1-ium-1-yl]prop-1-enyl]-7-[[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-[(1S)-1-carboxyethoxy]iminoacetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid (PubChem CID 71468385) has the molecular formula C24H29N10O7S2+ and a molecular weight of 633.69 g/mol. Its IUPAC name is (6R,7R)-3-[(E)-3-[4-amino-5-(2-aminoethylamino)pyrimidin-1-ium-1-yl]prop-1-enyl]-7-[[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-[(1S)-1-carboxyethoxy]iminoacetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid.

Molecular Properties

• Compound Name: (6R,7R)-3-[(E)-3-[4-amino-5-(2-aminoethylamino)pyrimidin-1-ium-1-yl]prop-1-enyl]-7-[[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-[(1S)-1-carboxyethoxy]iminoacetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
• PubChem CID: 71468385
• Molecular Formula: C24H29N10O7S2+
• Molecular Weight: 633.69 g/mol
• Exact Mass: 633.17
• IUPAC Name: (6R,7R)-3-[(E)-3-[4-amino-5-(2-aminoethylamino)pyrimidin-1-ium-1-yl]prop-1-enyl]-7-[[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-[(1S)-1-carboxyethoxy]iminoacetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
• SMILES: C[C@H](O/N=C(\C(=O)N[C@@H]1C(=O)N2C(C(=O)O)=C(/C=C/C[n+]3cnc(N)c(NCCN)c3)CS[C@H]12)c1csc(N)n1)C(=O)O
• InChI: InChI=1S/C24H28N10O7S2/c1-11(22(37)38)41-32-15(14-9-43-24(27)30-14)19(35)31-16-20(36)34-17(23(39)40)12(8-42-21(16)34)3-2-6-33-7-13(28-5-4-25)18(26)29-10-33/h2-3,7,9-11,16,21,26,28H,4-6,8,25H2,1H3,(H5,27,30,31,35,37,38,39,40)/p+1/b3-2+,32-15-/t11-,16+,21+/m0/s1
• InChIKey: YZEBGTTVGYXIGG-QCUFSKEQSA-O
• XLogP: -1.45
• TPSA: 265.35 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 14
• Rotatable Bonds: 13
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	633.69
LogP ≤ 5	-1.45
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 (6R,7R)-3-[(E)-3-[4-amino-5-(2-aminoethylamino)pyrimidin-1-ium-1-yl]prop-1-enyl]-7-[[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-[(1S)-1-carboxyethoxy]iminoacetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?

The IUPAC name of (6R,7R)-3-[(E)-3-[4-amino-5-(2-aminoethylamino)pyrimidin-1-ium-1-yl]prop-1-enyl]-7-[[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-[(1S)-1-carboxyethoxy]iminoacetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid (CID 71468385) is (6R,7R)-3-[(E)-3-[4-amino-5-(2-aminoethylamino)pyrimidin-1-ium-1-yl]prop-1-enyl]-7-[[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-[(1S)-1-carboxyethoxy]iminoacetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid.

What is the SMILES notation for (6R,7R)-3-[(E)-3-[4-amino-5-(2-aminoethylamino)pyrimidin-1-ium-1-yl]prop-1-enyl]-7-[[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-[(1S)-1-carboxyethoxy]iminoacetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?

The canonical SMILES for (6R,7R)-3-[(E)-3-[4-amino-5-(2-aminoethylamino)pyrimidin-1-ium-1-yl]prop-1-enyl]-7-[[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-[(1S)-1-carboxyethoxy]iminoacetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid is C[C@H](O/N=C(\C(=O)N[C@@H]1C(=O)N2C(C(=O)O)=C(/C=C/C[n+]3cnc(N)c(NCCN)c3)CS[C@H]12)c1csc(N)n1)C(=O)O.

What is the InChIKey of (6R,7R)-3-[(E)-3-[4-amino-5-(2-aminoethylamino)pyrimidin-1-ium-1-yl]prop-1-enyl]-7-[[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-[(1S)-1-carboxyethoxy]iminoacetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?

The InChIKey is YZEBGTTVGYXIGG-QCUFSKEQSA-O. The full InChI is InChI=1S/C24H28N10O7S2/c1-11(22(37)38)41-32-15(14-9-43-24(27)30-14)19(35)31-16-20(36)34-17(23(39)40)12(8-42-21(16)34)3-2-6-33-7-13(28-5-4-25)18(26)29-10-33/h2-3,7,9-11,16,21,26,28H,4-6,8,25H2,1H3,(H5,27,30,31,35,37,38,39,40)/p+1/b3-2+,32-15-/t11-,16+,21+/m0/s1.

What are the key properties of (6R,7R)-3-[(E)-3-[4-amino-5-(2-aminoethylamino)pyrimidin-1-ium-1-yl]prop-1-enyl]-7-[[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-[(1S)-1-carboxyethoxy]iminoacetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?

(6R,7R)-3-[(E)-3-[4-amino-5-(2-aminoethylamino)pyrimidin-1-ium-1-yl]prop-1-enyl]-7-[[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-[(1S)-1-carboxyethoxy]iminoacetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid has a molecular weight of 633.69 g/mol, XLogP of -1.45, 13 rotatable bonds, 7 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for (6R,7R)-3-[(E)-3-[4-amino-5-(2-aminoethylamino)pyrimidin-1-ium-1-yl]prop-1-enyl]-7-[[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-[(1S)-1-carboxyethoxy]iminoacetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid is sourced from PubChem (CID 71468385), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).