(6R,7R)-7-[[2-(2-amino-1,3-thiazol-4-yl)-2-cyclopentyloxyiminoacetyl]amino]-3-[4-[(5-methyl-1,3,4-thiadiazol-2-yl)amino]-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

C33H34N10O7S3 — CID 173319174

About (6R,7R)-7-[[2-(2-amino-1,3-thiazol-4-yl)-2-cyclopentyloxyiminoacetyl]amino]-3-[4-[(5-methyl-1,3,4-thiadiazol-2-yl)amino]-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-[(5-methyl-1,3,4-thiadiazol-2-yl)amino]-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 173319174) has the molecular formula C33H34N10O7S3 and a molecular weight of 778.90 g/mol. Its IUPAC name is (6R,7R)-7-[[2-(2-amino-1,3-thiazol-4-yl)-2-cyclopentyloxyiminoacetyl]amino]-3-[4-[(5-methyl-1,3,4-thiadiazol-2-yl)amino]-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-[(5-methyl-1,3,4-thiadiazol-2-yl)amino]-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: 173319174
• Molecular Formula: C33H34N10O7S3
• Molecular Weight: 778.90 g/mol
• Exact Mass: 778.18
• IUPAC Name: (6R,7R)-7-[[2-(2-amino-1,3-thiazol-4-yl)-2-cyclopentyloxyiminoacetyl]amino]-3-[4-[(5-methyl-1,3,4-thiadiazol-2-yl)amino]-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: Cc1nnc(NC(=O)CC(C(=C2CCNC2=O)C2=C(C(=O)O)N3C(=O)[C@@H](NC(=O)C(=NOC4CCCC4)c4csc(N)n4)[C@H]3SC2)c2cccnc2)s1
• InChI: InChI=1S/C33H34N10O7S3/c1-15-40-41-33(53-15)38-22(44)11-19(16-5-4-9-35-12-16)23(18-8-10-36-27(18)45)20-13-51-30-25(29(47)43(30)26(20)31(48)49)39-28(46)24(21-14-52-32(34)37-21)42-50-17-6-2-3-7-17/h4-5,9,12,14,17,19,25,30H,2-3,6-8,10-11,13H2,1H3,(H2,34,37)(H,36,45)(H,39,46)(H,48,49)(H,38,41,44)/t19?,25-,30-/m1/s1
• InChIKey: NHTOFKFLWAKZMJ-UNGBFKIZSA-N
• XLogP: 2.31
• TPSA: 244.08 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 15
• Rotatable Bonds: 12
• Heavy Atoms: 53
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	778.90
LogP ≤ 5	2.31
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	15

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-[(5-methyl-1,3,4-thiadiazol-2-yl)amino]-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-[(5-methyl-1,3,4-thiadiazol-2-yl)amino]-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 173319174) is (6R,7R)-7-[[2-(2-amino-1,3-thiazol-4-yl)-2-cyclopentyloxyiminoacetyl]amino]-3-[4-[(5-methyl-1,3,4-thiadiazol-2-yl)amino]-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-[(5-methyl-1,3,4-thiadiazol-2-yl)amino]-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-[(5-methyl-1,3,4-thiadiazol-2-yl)amino]-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 Cc1nnc(NC(=O)CC(C(=C2CCNC2=O)C2=C(C(=O)O)N3C(=O)[C@@H](NC(=O)C(=NOC4CCCC4)c4csc(N)n4)[C@H]3SC2)c2cccnc2)s1.

What is the InChIKey of (6R,7R)-7-[[2-(2-amino-1,3-thiazol-4-yl)-2-cyclopentyloxyiminoacetyl]amino]-3-[4-[(5-methyl-1,3,4-thiadiazol-2-yl)amino]-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 NHTOFKFLWAKZMJ-UNGBFKIZSA-N. The full InChI is InChI=1S/C33H34N10O7S3/c1-15-40-41-33(53-15)38-22(44)11-19(16-5-4-9-35-12-16)23(18-8-10-36-27(18)45)20-13-51-30-25(29(47)43(30)26(20)31(48)49)39-28(46)24(21-14-52-32(34)37-21)42-50-17-6-2-3-7-17/h4-5,9,12,14,17,19,25,30H,2-3,6-8,10-11,13H2,1H3,(H2,34,37)(H,36,45)(H,39,46)(H,48,49)(H,38,41,44)/t19?,25-,30-/m1/s1.

What are the key properties of (6R,7R)-7-[[2-(2-amino-1,3-thiazol-4-yl)-2-cyclopentyloxyiminoacetyl]amino]-3-[4-[(5-methyl-1,3,4-thiadiazol-2-yl)amino]-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-[(5-methyl-1,3,4-thiadiazol-2-yl)amino]-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 778.90 g/mol, XLogP of 2.31, 12 rotatable bonds, 5 hydrogen bond donors, and 15 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-[(5-methyl-1,3,4-thiadiazol-2-yl)amino]-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 173319174), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).