(6S,7S)-7-[[2-(2-amino-1,3-thiazol-4-yl)-2-cyclopentyloxyiminoacetyl]amino]-3-[[1-(2-methoxyphenyl)-2-oxopyrrolidin-3-ylidene]methyl]-8-oxo-4-oxa-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid

C29H30N6O8S — CID 56985113

About (6S,7S)-7-[[2-(2-amino-1,3-thiazol-4-yl)-2-cyclopentyloxyiminoacetyl]amino]-3-[[1-(2-methoxyphenyl)-2-oxopyrrolidin-3-ylidene]methyl]-8-oxo-4-oxa-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid

(6S,7S)-7-[[2-(2-amino-1,3-thiazol-4-yl)-2-cyclopentyloxyiminoacetyl]amino]-3-[[1-(2-methoxyphenyl)-2-oxopyrrolidin-3-ylidene]methyl]-8-oxo-4-oxa-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid (PubChem CID 56985113) has the molecular formula C29H30N6O8S and a molecular weight of 622.66 g/mol. Its IUPAC name is (6S,7S)-7-[[2-(2-amino-1,3-thiazol-4-yl)-2-cyclopentyloxyiminoacetyl]amino]-3-[[1-(2-methoxyphenyl)-2-oxopyrrolidin-3-ylidene]methyl]-8-oxo-4-oxa-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid.

Molecular Properties

• Compound Name: (6S,7S)-7-[[2-(2-amino-1,3-thiazol-4-yl)-2-cyclopentyloxyiminoacetyl]amino]-3-[[1-(2-methoxyphenyl)-2-oxopyrrolidin-3-ylidene]methyl]-8-oxo-4-oxa-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
• PubChem CID: 56985113
• Molecular Formula: C29H30N6O8S
• Molecular Weight: 622.66 g/mol
• Exact Mass: 622.18
• IUPAC Name: (6S,7S)-7-[[2-(2-amino-1,3-thiazol-4-yl)-2-cyclopentyloxyiminoacetyl]amino]-3-[[1-(2-methoxyphenyl)-2-oxopyrrolidin-3-ylidene]methyl]-8-oxo-4-oxa-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
• SMILES: COc1ccccc1N1CCC(=CC2=C(C(=O)O)N3C(=O)[C@@H](NC(=O)C(=NOC4CCCC4)c4csc(N)n4)[C@H]3CO2)C1=O
• InChI: InChI=1S/C29H30N6O8S/c1-41-20-9-5-4-8-18(20)34-11-10-15(26(34)37)12-21-24(28(39)40)35-19(13-42-21)23(27(35)38)32-25(36)22(17-14-44-29(30)31-17)33-43-16-6-2-3-7-16/h4-5,8-9,12,14,16,19,23H,2-3,6-7,10-11,13H2,1H3,(H2,30,31)(H,32,36)(H,39,40)/t19-,23+/m1/s1
• InChIKey: YMCYPXAXVMWGKT-XXBNENTESA-N
• XLogP: 1.78
• TPSA: 185.98 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 11
• Rotatable Bonds: 9
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	622.66
LogP ≤ 5	1.78
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	11

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'}

Frequently Asked Questions

What is the IUPAC name of (6S,7S)-7-[[2-(2-amino-1,3-thiazol-4-yl)-2-cyclopentyloxyiminoacetyl]amino]-3-[[1-(2-methoxyphenyl)-2-oxopyrrolidin-3-ylidene]methyl]-8-oxo-4-oxa-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?

The IUPAC name of (6S,7S)-7-[[2-(2-amino-1,3-thiazol-4-yl)-2-cyclopentyloxyiminoacetyl]amino]-3-[[1-(2-methoxyphenyl)-2-oxopyrrolidin-3-ylidene]methyl]-8-oxo-4-oxa-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid (CID 56985113) is (6S,7S)-7-[[2-(2-amino-1,3-thiazol-4-yl)-2-cyclopentyloxyiminoacetyl]amino]-3-[[1-(2-methoxyphenyl)-2-oxopyrrolidin-3-ylidene]methyl]-8-oxo-4-oxa-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid.

What is the SMILES notation for (6S,7S)-7-[[2-(2-amino-1,3-thiazol-4-yl)-2-cyclopentyloxyiminoacetyl]amino]-3-[[1-(2-methoxyphenyl)-2-oxopyrrolidin-3-ylidene]methyl]-8-oxo-4-oxa-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?

The canonical SMILES for (6S,7S)-7-[[2-(2-amino-1,3-thiazol-4-yl)-2-cyclopentyloxyiminoacetyl]amino]-3-[[1-(2-methoxyphenyl)-2-oxopyrrolidin-3-ylidene]methyl]-8-oxo-4-oxa-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid is COc1ccccc1N1CCC(=CC2=C(C(=O)O)N3C(=O)[C@@H](NC(=O)C(=NOC4CCCC4)c4csc(N)n4)[C@H]3CO2)C1=O.

What is the InChIKey of (6S,7S)-7-[[2-(2-amino-1,3-thiazol-4-yl)-2-cyclopentyloxyiminoacetyl]amino]-3-[[1-(2-methoxyphenyl)-2-oxopyrrolidin-3-ylidene]methyl]-8-oxo-4-oxa-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?

The InChIKey is YMCYPXAXVMWGKT-XXBNENTESA-N. The full InChI is InChI=1S/C29H30N6O8S/c1-41-20-9-5-4-8-18(20)34-11-10-15(26(34)37)12-21-24(28(39)40)35-19(13-42-21)23(27(35)38)32-25(36)22(17-14-44-29(30)31-17)33-43-16-6-2-3-7-16/h4-5,8-9,12,14,16,19,23H,2-3,6-7,10-11,13H2,1H3,(H2,30,31)(H,32,36)(H,39,40)/t19-,23+/m1/s1.

What are the key properties of (6S,7S)-7-[[2-(2-amino-1,3-thiazol-4-yl)-2-cyclopentyloxyiminoacetyl]amino]-3-[[1-(2-methoxyphenyl)-2-oxopyrrolidin-3-ylidene]methyl]-8-oxo-4-oxa-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?

(6S,7S)-7-[[2-(2-amino-1,3-thiazol-4-yl)-2-cyclopentyloxyiminoacetyl]amino]-3-[[1-(2-methoxyphenyl)-2-oxopyrrolidin-3-ylidene]methyl]-8-oxo-4-oxa-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid has a molecular weight of 622.66 g/mol, XLogP of 1.78, 9 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for (6S,7S)-7-[[2-(2-amino-1,3-thiazol-4-yl)-2-cyclopentyloxyiminoacetyl]amino]-3-[[1-(2-methoxyphenyl)-2-oxopyrrolidin-3-ylidene]methyl]-8-oxo-4-oxa-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid is sourced from PubChem (CID 56985113), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).