(3R,5R)-6-[[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-(1-carboxycyclobutyl)oxyiminoacetyl]amino]-3-[3-[(2-chloro-3,4-dihydroxybenzoyl)amino]-5-methyl-2-oxoimidazolidin-1-yl]-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-3-carboxylic acid

C27H27ClN8O11S2 — CID 139577121

About (3R,5R)-6-[[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-(1-carboxycyclobutyl)oxyiminoacetyl]amino]-3-[3-[(2-chloro-3,4-dihydroxybenzoyl)amino]-5-methyl-2-oxoimidazolidin-1-yl]-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-3-carboxylic acid

(3R,5R)-6-[[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-(1-carboxycyclobutyl)oxyiminoacetyl]amino]-3-[3-[(2-chloro-3,4-dihydroxybenzoyl)amino]-5-methyl-2-oxoimidazolidin-1-yl]-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-3-carboxylic acid (PubChem CID 139577121) has the molecular formula C27H27ClN8O11S2 and a molecular weight of 739.14 g/mol. Its IUPAC name is (3R,5R)-6-[[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-(1-carboxycyclobutyl)oxyiminoacetyl]amino]-3-[3-[(2-chloro-3,4-dihydroxybenzoyl)amino]-5-methyl-2-oxoimidazolidin-1-yl]-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-3-carboxylic acid.

Molecular Properties

• Compound Name: (3R,5R)-6-[[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-(1-carboxycyclobutyl)oxyiminoacetyl]amino]-3-[3-[(2-chloro-3,4-dihydroxybenzoyl)amino]-5-methyl-2-oxoimidazolidin-1-yl]-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-3-carboxylic acid
• PubChem CID: 139577121
• Molecular Formula: C27H27ClN8O11S2
• Molecular Weight: 739.14 g/mol
• Exact Mass: 738.09
• IUPAC Name: (3R,5R)-6-[[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-(1-carboxycyclobutyl)oxyiminoacetyl]amino]-3-[3-[(2-chloro-3,4-dihydroxybenzoyl)amino]-5-methyl-2-oxoimidazolidin-1-yl]-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-3-carboxylic acid
• SMILES: CC1CN(NC(=O)c2ccc(O)c(O)c2Cl)C(=O)N1[C@]1(C(=O)O)CN2C(=O)C(NC(=O)/C(=N\OC3(C(=O)O)CCC3)c3csc(N)n3)[C@H]2S1
• InChI: InChI=1S/C27H27ClN8O11S2/c1-10-7-35(32-18(39)11-3-4-13(37)17(38)14(11)28)25(46)36(10)27(23(44)45)9-34-20(41)16(21(34)49-27)31-19(40)15(12-8-48-24(29)30-12)33-47-26(22(42)43)5-2-6-26/h3-4,8,10,16,21,37-38H,2,5-7,9H2,1H3,(H2,29,30)(H,31,40)(H,32,39)(H,42,43)(H,44,45)/b33-15-/t10?,16?,21-,27-/m1/s1
• InChIKey: VLTVYLNJKNNMNN-RHKZMXDZSA-N
• XLogP: 0.17
• TPSA: 277.62 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 14
• Rotatable Bonds: 10
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	739.14
LogP ≤ 5	0.17
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	14

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'catechol_A(92)', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (3R,5R)-6-[[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-(1-carboxycyclobutyl)oxyiminoacetyl]amino]-3-[3-[(2-chloro-3,4-dihydroxybenzoyl)amino]-5-methyl-2-oxoimidazolidin-1-yl]-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-3-carboxylic acid?

The IUPAC name of (3R,5R)-6-[[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-(1-carboxycyclobutyl)oxyiminoacetyl]amino]-3-[3-[(2-chloro-3,4-dihydroxybenzoyl)amino]-5-methyl-2-oxoimidazolidin-1-yl]-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-3-carboxylic acid (CID 139577121) is (3R,5R)-6-[[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-(1-carboxycyclobutyl)oxyiminoacetyl]amino]-3-[3-[(2-chloro-3,4-dihydroxybenzoyl)amino]-5-methyl-2-oxoimidazolidin-1-yl]-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-3-carboxylic acid.

What is the SMILES notation for (3R,5R)-6-[[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-(1-carboxycyclobutyl)oxyiminoacetyl]amino]-3-[3-[(2-chloro-3,4-dihydroxybenzoyl)amino]-5-methyl-2-oxoimidazolidin-1-yl]-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-3-carboxylic acid?

The canonical SMILES for (3R,5R)-6-[[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-(1-carboxycyclobutyl)oxyiminoacetyl]amino]-3-[3-[(2-chloro-3,4-dihydroxybenzoyl)amino]-5-methyl-2-oxoimidazolidin-1-yl]-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-3-carboxylic acid is CC1CN(NC(=O)c2ccc(O)c(O)c2Cl)C(=O)N1[C@]1(C(=O)O)CN2C(=O)C(NC(=O)/C(=N\OC3(C(=O)O)CCC3)c3csc(N)n3)[C@H]2S1.

What is the InChIKey of (3R,5R)-6-[[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-(1-carboxycyclobutyl)oxyiminoacetyl]amino]-3-[3-[(2-chloro-3,4-dihydroxybenzoyl)amino]-5-methyl-2-oxoimidazolidin-1-yl]-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-3-carboxylic acid?

The InChIKey is VLTVYLNJKNNMNN-RHKZMXDZSA-N. The full InChI is InChI=1S/C27H27ClN8O11S2/c1-10-7-35(32-18(39)11-3-4-13(37)17(38)14(11)28)25(46)36(10)27(23(44)45)9-34-20(41)16(21(34)49-27)31-19(40)15(12-8-48-24(29)30-12)33-47-26(22(42)43)5-2-6-26/h3-4,8,10,16,21,37-38H,2,5-7,9H2,1H3,(H2,29,30)(H,31,40)(H,32,39)(H,42,43)(H,44,45)/b33-15-/t10?,16?,21-,27-/m1/s1.

What are the key properties of (3R,5R)-6-[[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-(1-carboxycyclobutyl)oxyiminoacetyl]amino]-3-[3-[(2-chloro-3,4-dihydroxybenzoyl)amino]-5-methyl-2-oxoimidazolidin-1-yl]-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-3-carboxylic acid?

(3R,5R)-6-[[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-(1-carboxycyclobutyl)oxyiminoacetyl]amino]-3-[3-[(2-chloro-3,4-dihydroxybenzoyl)amino]-5-methyl-2-oxoimidazolidin-1-yl]-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-3-carboxylic acid has a molecular weight of 739.14 g/mol, XLogP of 0.17, 10 rotatable bonds, 7 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for (3R,5R)-6-[[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-(1-carboxycyclobutyl)oxyiminoacetyl]amino]-3-[3-[(2-chloro-3,4-dihydroxybenzoyl)amino]-5-methyl-2-oxoimidazolidin-1-yl]-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-3-carboxylic acid is sourced from PubChem (CID 139577121), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).