(6R,7R)-3-[[1-[1-(2-amino-2-oxoethyl)pyridin-1-ium-3-yl]-2-oxopyrrolidin-3-ylidene]methyl]-7-[[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-cyclopentyloxyiminoacetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate

C29H30N8O7S2 — CID 173319160

About (6R,7R)-3-[[1-[1-(2-amino-2-oxoethyl)pyridin-1-ium-3-yl]-2-oxopyrrolidin-3-ylidene]methyl]-7-[[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-cyclopentyloxyiminoacetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate

(6R,7R)-3-[[1-[1-(2-amino-2-oxoethyl)pyridin-1-ium-3-yl]-2-oxopyrrolidin-3-ylidene]methyl]-7-[[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-cyclopentyloxyiminoacetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate (PubChem CID 173319160) has the molecular formula C29H30N8O7S2 and a molecular weight of 666.74 g/mol. Its IUPAC name is (6R,7R)-3-[[1-[1-(2-amino-2-oxoethyl)pyridin-1-ium-3-yl]-2-oxopyrrolidin-3-ylidene]methyl]-7-[[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-cyclopentyloxyiminoacetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate.

Molecular Properties

• Compound Name: (6R,7R)-3-[[1-[1-(2-amino-2-oxoethyl)pyridin-1-ium-3-yl]-2-oxopyrrolidin-3-ylidene]methyl]-7-[[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-cyclopentyloxyiminoacetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
• PubChem CID: 173319160
• Molecular Formula: C29H30N8O7S2
• Molecular Weight: 666.74 g/mol
• Exact Mass: 666.17
• IUPAC Name: (6R,7R)-3-[[1-[1-(2-amino-2-oxoethyl)pyridin-1-ium-3-yl]-2-oxopyrrolidin-3-ylidene]methyl]-7-[[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-cyclopentyloxyiminoacetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
• SMILES: NC(=O)C[n+]1cccc(N2CCC(=CC3=C(C(=O)[O-])N4C(=O)[C@@H](NC(=O)/C(=N\OC5CCCC5)c5csc(N)n5)[C@H]4SC3)C2=O)c1
• InChI: InChI=1S/C29H30N8O7S2/c30-20(38)12-35-8-3-4-17(11-35)36-9-7-15(25(36)40)10-16-13-45-27-22(26(41)37(27)23(16)28(42)43)33-24(39)21(19-14-46-29(31)32-19)34-44-18-5-1-2-6-18/h3-4,8,10-11,14,18,22,27H,1-2,5-7,9,12-13H2,(H5-,30,31,32,33,38,39,42,43)/b15-10?,34-21-/t22-,27-/m1/s1
• InChIKey: URGRBQJSAKXFNN-MGZCIYEQSA-N
• XLogP: -1.07
• TPSA: 217.32 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 12
• Rotatable Bonds: 10
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	666.74
LogP ≤ 5	-1.07
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'dyes5A(27)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_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-[[1-[1-(2-amino-2-oxoethyl)pyridin-1-ium-3-yl]-2-oxopyrrolidin-3-ylidene]methyl]-7-[[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-cyclopentyloxyiminoacetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate?

The IUPAC name of (6R,7R)-3-[[1-[1-(2-amino-2-oxoethyl)pyridin-1-ium-3-yl]-2-oxopyrrolidin-3-ylidene]methyl]-7-[[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-cyclopentyloxyiminoacetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate (CID 173319160) is (6R,7R)-3-[[1-[1-(2-amino-2-oxoethyl)pyridin-1-ium-3-yl]-2-oxopyrrolidin-3-ylidene]methyl]-7-[[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-cyclopentyloxyiminoacetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate.

What is the SMILES notation for (6R,7R)-3-[[1-[1-(2-amino-2-oxoethyl)pyridin-1-ium-3-yl]-2-oxopyrrolidin-3-ylidene]methyl]-7-[[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-cyclopentyloxyiminoacetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate?

The canonical SMILES for (6R,7R)-3-[[1-[1-(2-amino-2-oxoethyl)pyridin-1-ium-3-yl]-2-oxopyrrolidin-3-ylidene]methyl]-7-[[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-cyclopentyloxyiminoacetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate is NC(=O)C[n+]1cccc(N2CCC(=CC3=C(C(=O)[O-])N4C(=O)[C@@H](NC(=O)/C(=N\OC5CCCC5)c5csc(N)n5)[C@H]4SC3)C2=O)c1.

What is the InChIKey of (6R,7R)-3-[[1-[1-(2-amino-2-oxoethyl)pyridin-1-ium-3-yl]-2-oxopyrrolidin-3-ylidene]methyl]-7-[[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-cyclopentyloxyiminoacetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate?

The InChIKey is URGRBQJSAKXFNN-MGZCIYEQSA-N. The full InChI is InChI=1S/C29H30N8O7S2/c30-20(38)12-35-8-3-4-17(11-35)36-9-7-15(25(36)40)10-16-13-45-27-22(26(41)37(27)23(16)28(42)43)33-24(39)21(19-14-46-29(31)32-19)34-44-18-5-1-2-6-18/h3-4,8,10-11,14,18,22,27H,1-2,5-7,9,12-13H2,(H5-,30,31,32,33,38,39,42,43)/b15-10?,34-21-/t22-,27-/m1/s1.

What are the key properties of (6R,7R)-3-[[1-[1-(2-amino-2-oxoethyl)pyridin-1-ium-3-yl]-2-oxopyrrolidin-3-ylidene]methyl]-7-[[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-cyclopentyloxyiminoacetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate?

(6R,7R)-3-[[1-[1-(2-amino-2-oxoethyl)pyridin-1-ium-3-yl]-2-oxopyrrolidin-3-ylidene]methyl]-7-[[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-cyclopentyloxyiminoacetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate has a molecular weight of 666.74 g/mol, XLogP of -1.07, 10 rotatable bonds, 3 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for (6R,7R)-3-[[1-[1-(2-amino-2-oxoethyl)pyridin-1-ium-3-yl]-2-oxopyrrolidin-3-ylidene]methyl]-7-[[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-cyclopentyloxyiminoacetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate is sourced from PubChem (CID 173319160), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).