(6S,7S)-7-[[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-cyclopentyloxyiminoacetyl]amino]-3-[[1-[2-(tert-butylamino)-2-oxoethyl]pyridin-1-ium-4-yl]sulfanylmethyl]-8-oxo-4-oxa-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid

C29H36N7O7S2+ — CID 10010224

About (6S,7S)-7-[[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-cyclopentyloxyiminoacetyl]amino]-3-[[1-[2-(tert-butylamino)-2-oxoethyl]pyridin-1-ium-4-yl]sulfanylmethyl]-8-oxo-4-oxa-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid

(6S,7S)-7-[[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-cyclopentyloxyiminoacetyl]amino]-3-[[1-[2-(tert-butylamino)-2-oxoethyl]pyridin-1-ium-4-yl]sulfanylmethyl]-8-oxo-4-oxa-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid (PubChem CID 10010224) has the molecular formula C29H36N7O7S2+ and a molecular weight of 658.78 g/mol. Its IUPAC name is (6S,7S)-7-[[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-cyclopentyloxyiminoacetyl]amino]-3-[[1-[2-(tert-butylamino)-2-oxoethyl]pyridin-1-ium-4-yl]sulfanylmethyl]-8-oxo-4-oxa-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid.

Molecular Properties

• Compound Name: (6S,7S)-7-[[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-cyclopentyloxyiminoacetyl]amino]-3-[[1-[2-(tert-butylamino)-2-oxoethyl]pyridin-1-ium-4-yl]sulfanylmethyl]-8-oxo-4-oxa-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
• PubChem CID: 10010224
• Molecular Formula: C29H36N7O7S2+
• Molecular Weight: 658.78 g/mol
• Exact Mass: 658.21
• IUPAC Name: (6S,7S)-7-[[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-cyclopentyloxyiminoacetyl]amino]-3-[[1-[2-(tert-butylamino)-2-oxoethyl]pyridin-1-ium-4-yl]sulfanylmethyl]-8-oxo-4-oxa-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
• SMILES: CC(C)(C)NC(=O)C[n+]1ccc(SCC2=C(C(=O)O)N3C(=O)[C@@H](NC(=O)/C(=N\OC4CCCC4)c4csc(N)n4)[C@H]3CO2)cc1
• InChI: InChI=1S/C29H35N7O7S2/c1-29(2,3)33-21(37)12-35-10-8-17(9-11-35)44-15-20-24(27(40)41)36-19(13-42-20)23(26(36)39)32-25(38)22(18-14-45-28(30)31-18)34-43-16-6-4-5-7-16/h8-11,14,16,19,23H,4-7,12-13,15H2,1-3H3,(H4-,30,31,32,33,37,38,40,41)/p+1/b34-22-/t19-,23+/m1/s1
• InChIKey: ZLAXIDDEPIHOPF-MNJZUDTESA-O
• XLogP: 1.41
• TPSA: 189.42 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 11
• Rotatable Bonds: 11
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	658.78
LogP ≤ 5	1.41
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	11

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 (6S,7S)-7-[[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-cyclopentyloxyiminoacetyl]amino]-3-[[1-[2-(tert-butylamino)-2-oxoethyl]pyridin-1-ium-4-yl]sulfanylmethyl]-8-oxo-4-oxa-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?

The IUPAC name of (6S,7S)-7-[[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-cyclopentyloxyiminoacetyl]amino]-3-[[1-[2-(tert-butylamino)-2-oxoethyl]pyridin-1-ium-4-yl]sulfanylmethyl]-8-oxo-4-oxa-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid (CID 10010224) is (6S,7S)-7-[[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-cyclopentyloxyiminoacetyl]amino]-3-[[1-[2-(tert-butylamino)-2-oxoethyl]pyridin-1-ium-4-yl]sulfanylmethyl]-8-oxo-4-oxa-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid.

What is the SMILES notation for (6S,7S)-7-[[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-cyclopentyloxyiminoacetyl]amino]-3-[[1-[2-(tert-butylamino)-2-oxoethyl]pyridin-1-ium-4-yl]sulfanylmethyl]-8-oxo-4-oxa-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?

The canonical SMILES for (6S,7S)-7-[[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-cyclopentyloxyiminoacetyl]amino]-3-[[1-[2-(tert-butylamino)-2-oxoethyl]pyridin-1-ium-4-yl]sulfanylmethyl]-8-oxo-4-oxa-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid is CC(C)(C)NC(=O)C[n+]1ccc(SCC2=C(C(=O)O)N3C(=O)[C@@H](NC(=O)/C(=N\OC4CCCC4)c4csc(N)n4)[C@H]3CO2)cc1.

What is the InChIKey of (6S,7S)-7-[[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-cyclopentyloxyiminoacetyl]amino]-3-[[1-[2-(tert-butylamino)-2-oxoethyl]pyridin-1-ium-4-yl]sulfanylmethyl]-8-oxo-4-oxa-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?

The InChIKey is ZLAXIDDEPIHOPF-MNJZUDTESA-O. The full InChI is InChI=1S/C29H35N7O7S2/c1-29(2,3)33-21(37)12-35-10-8-17(9-11-35)44-15-20-24(27(40)41)36-19(13-42-20)23(26(36)39)32-25(38)22(18-14-45-28(30)31-18)34-43-16-6-4-5-7-16/h8-11,14,16,19,23H,4-7,12-13,15H2,1-3H3,(H4-,30,31,32,33,37,38,40,41)/p+1/b34-22-/t19-,23+/m1/s1.

What are the key properties of (6S,7S)-7-[[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-cyclopentyloxyiminoacetyl]amino]-3-[[1-[2-(tert-butylamino)-2-oxoethyl]pyridin-1-ium-4-yl]sulfanylmethyl]-8-oxo-4-oxa-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?

(6S,7S)-7-[[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-cyclopentyloxyiminoacetyl]amino]-3-[[1-[2-(tert-butylamino)-2-oxoethyl]pyridin-1-ium-4-yl]sulfanylmethyl]-8-oxo-4-oxa-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid has a molecular weight of 658.78 g/mol, XLogP of 1.41, 11 rotatable bonds, 4 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for (6S,7S)-7-[[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-cyclopentyloxyiminoacetyl]amino]-3-[[1-[2-(tert-butylamino)-2-oxoethyl]pyridin-1-ium-4-yl]sulfanylmethyl]-8-oxo-4-oxa-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid is sourced from PubChem (CID 10010224), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).