(6R,7R)-7-[[2-(2-amino-1,3-thiazol-4-yl)-2-cyclopentyloxyiminoacetyl]amino]-3-[4-(3-hydroxyanilino)-4-oxo-1-(2-oxopyrrolidin-3-ylidene)-2-pyridin-3-ylbutyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid

C36H36N8O8S2 — CID 173319459

About (6R,7R)-7-[[2-(2-amino-1,3-thiazol-4-yl)-2-cyclopentyloxyiminoacetyl]amino]-3-[4-(3-hydroxyanilino)-4-oxo-1-(2-oxopyrrolidin-3-ylidene)-2-pyridin-3-ylbutyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid

(6R,7R)-7-[[2-(2-amino-1,3-thiazol-4-yl)-2-cyclopentyloxyiminoacetyl]amino]-3-[4-(3-hydroxyanilino)-4-oxo-1-(2-oxopyrrolidin-3-ylidene)-2-pyridin-3-ylbutyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid (PubChem CID 173319459) has the molecular formula C36H36N8O8S2 and a molecular weight of 772.87 g/mol. Its IUPAC name is (6R,7R)-7-[[2-(2-amino-1,3-thiazol-4-yl)-2-cyclopentyloxyiminoacetyl]amino]-3-[4-(3-hydroxyanilino)-4-oxo-1-(2-oxopyrrolidin-3-ylidene)-2-pyridin-3-ylbutyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid.

Molecular Properties

• Compound Name: (6R,7R)-7-[[2-(2-amino-1,3-thiazol-4-yl)-2-cyclopentyloxyiminoacetyl]amino]-3-[4-(3-hydroxyanilino)-4-oxo-1-(2-oxopyrrolidin-3-ylidene)-2-pyridin-3-ylbutyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
• PubChem CID: 173319459
• Molecular Formula: C36H36N8O8S2
• Molecular Weight: 772.87 g/mol
• Exact Mass: 772.21
• IUPAC Name: (6R,7R)-7-[[2-(2-amino-1,3-thiazol-4-yl)-2-cyclopentyloxyiminoacetyl]amino]-3-[4-(3-hydroxyanilino)-4-oxo-1-(2-oxopyrrolidin-3-ylidene)-2-pyridin-3-ylbutyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
• SMILES: Nc1nc(C(=NOC2CCCC2)C(=O)N[C@@H]2C(=O)N3C(C(=O)O)=C(C(=C4CCNC4=O)C(CC(=O)Nc4cccc(O)c4)c4cccnc4)CS[C@H]23)cs1
• InChI: InChI=1S/C36H36N8O8S2/c37-36-41-25(17-54-36)28(43-52-21-8-1-2-9-21)32(48)42-29-33(49)44-30(35(50)51)24(16-53-34(29)44)27(22-10-12-39-31(22)47)23(18-5-4-11-38-15-18)14-26(46)40-19-6-3-7-20(45)13-19/h3-7,11,13,15,17,21,23,29,34,45H,1-2,8-10,12,14,16H2,(H2,37,41)(H,39,47)(H,40,46)(H,42,48)(H,50,51)/t23?,29-,34-/m1/s1
• InChIKey: YAYNJRCTIXRWSQ-SLBURNHASA-N
• XLogP: 2.86
• TPSA: 238.53 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 13
• Rotatable Bonds: 12
• Heavy Atoms: 54
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	772.87
LogP ≤ 5	2.86
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (6R,7R)-7-[[2-(2-amino-1,3-thiazol-4-yl)-2-cyclopentyloxyiminoacetyl]amino]-3-[4-(3-hydroxyanilino)-4-oxo-1-(2-oxopyrrolidin-3-ylidene)-2-pyridin-3-ylbutyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?

The IUPAC name of (6R,7R)-7-[[2-(2-amino-1,3-thiazol-4-yl)-2-cyclopentyloxyiminoacetyl]amino]-3-[4-(3-hydroxyanilino)-4-oxo-1-(2-oxopyrrolidin-3-ylidene)-2-pyridin-3-ylbutyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid (CID 173319459) is (6R,7R)-7-[[2-(2-amino-1,3-thiazol-4-yl)-2-cyclopentyloxyiminoacetyl]amino]-3-[4-(3-hydroxyanilino)-4-oxo-1-(2-oxopyrrolidin-3-ylidene)-2-pyridin-3-ylbutyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid.

What is the SMILES notation for (6R,7R)-7-[[2-(2-amino-1,3-thiazol-4-yl)-2-cyclopentyloxyiminoacetyl]amino]-3-[4-(3-hydroxyanilino)-4-oxo-1-(2-oxopyrrolidin-3-ylidene)-2-pyridin-3-ylbutyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?

The canonical SMILES for (6R,7R)-7-[[2-(2-amino-1,3-thiazol-4-yl)-2-cyclopentyloxyiminoacetyl]amino]-3-[4-(3-hydroxyanilino)-4-oxo-1-(2-oxopyrrolidin-3-ylidene)-2-pyridin-3-ylbutyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid is Nc1nc(C(=NOC2CCCC2)C(=O)N[C@@H]2C(=O)N3C(C(=O)O)=C(C(=C4CCNC4=O)C(CC(=O)Nc4cccc(O)c4)c4cccnc4)CS[C@H]23)cs1.

What is the InChIKey of (6R,7R)-7-[[2-(2-amino-1,3-thiazol-4-yl)-2-cyclopentyloxyiminoacetyl]amino]-3-[4-(3-hydroxyanilino)-4-oxo-1-(2-oxopyrrolidin-3-ylidene)-2-pyridin-3-ylbutyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?

The InChIKey is YAYNJRCTIXRWSQ-SLBURNHASA-N. The full InChI is InChI=1S/C36H36N8O8S2/c37-36-41-25(17-54-36)28(43-52-21-8-1-2-9-21)32(48)42-29-33(49)44-30(35(50)51)24(16-53-34(29)44)27(22-10-12-39-31(22)47)23(18-5-4-11-38-15-18)14-26(46)40-19-6-3-7-20(45)13-19/h3-7,11,13,15,17,21,23,29,34,45H,1-2,8-10,12,14,16H2,(H2,37,41)(H,39,47)(H,40,46)(H,42,48)(H,50,51)/t23?,29-,34-/m1/s1.

What are the key properties of (6R,7R)-7-[[2-(2-amino-1,3-thiazol-4-yl)-2-cyclopentyloxyiminoacetyl]amino]-3-[4-(3-hydroxyanilino)-4-oxo-1-(2-oxopyrrolidin-3-ylidene)-2-pyridin-3-ylbutyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?

(6R,7R)-7-[[2-(2-amino-1,3-thiazol-4-yl)-2-cyclopentyloxyiminoacetyl]amino]-3-[4-(3-hydroxyanilino)-4-oxo-1-(2-oxopyrrolidin-3-ylidene)-2-pyridin-3-ylbutyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid has a molecular weight of 772.87 g/mol, XLogP of 2.86, 12 rotatable bonds, 6 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for (6R,7R)-7-[[2-(2-amino-1,3-thiazol-4-yl)-2-cyclopentyloxyiminoacetyl]amino]-3-[4-(3-hydroxyanilino)-4-oxo-1-(2-oxopyrrolidin-3-ylidene)-2-pyridin-3-ylbutyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid is sourced from PubChem (CID 173319459), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).