(3R,5R,6R)-6-[(3Z)-3-(4-acetyloxan-4-yl)oxyimino-3-(2-methyl-1,3-thiazol-4-yl)-2-oxopropyl]-3-[3-[[2-(2-chloro-3,4-dihydroxyphenyl)-2-oxoacetyl]amino]-2-oxoimidazolidin-1-yl]-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-3-carboxylic acid

C31H31ClN6O12S2 — CID 172963403

About (3R,5R,6R)-6-[(3Z)-3-(4-acetyloxan-4-yl)oxyimino-3-(2-methyl-1,3-thiazol-4-yl)-2-oxopropyl]-3-[3-[[2-(2-chloro-3,4-dihydroxyphenyl)-2-oxoacetyl]amino]-2-oxoimidazolidin-1-yl]-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-3-carboxylic acid

(3R,5R,6R)-6-[(3Z)-3-(4-acetyloxan-4-yl)oxyimino-3-(2-methyl-1,3-thiazol-4-yl)-2-oxopropyl]-3-[3-[[2-(2-chloro-3,4-dihydroxyphenyl)-2-oxoacetyl]amino]-2-oxoimidazolidin-1-yl]-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-3-carboxylic acid (PubChem CID 172963403) has the molecular formula C31H31ClN6O12S2 and a molecular weight of 779.21 g/mol. Its IUPAC name is (3R,5R,6R)-6-[(3Z)-3-(4-acetyloxan-4-yl)oxyimino-3-(2-methyl-1,3-thiazol-4-yl)-2-oxopropyl]-3-[3-[[2-(2-chloro-3,4-dihydroxyphenyl)-2-oxoacetyl]amino]-2-oxoimidazolidin-1-yl]-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-3-carboxylic acid.

Molecular Properties

• Compound Name: (3R,5R,6R)-6-[(3Z)-3-(4-acetyloxan-4-yl)oxyimino-3-(2-methyl-1,3-thiazol-4-yl)-2-oxopropyl]-3-[3-[[2-(2-chloro-3,4-dihydroxyphenyl)-2-oxoacetyl]amino]-2-oxoimidazolidin-1-yl]-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-3-carboxylic acid
• PubChem CID: 172963403
• Molecular Formula: C31H31ClN6O12S2
• Molecular Weight: 779.21 g/mol
• Exact Mass: 778.11
• IUPAC Name: (3R,5R,6R)-6-[(3Z)-3-(4-acetyloxan-4-yl)oxyimino-3-(2-methyl-1,3-thiazol-4-yl)-2-oxopropyl]-3-[3-[[2-(2-chloro-3,4-dihydroxyphenyl)-2-oxoacetyl]amino]-2-oxoimidazolidin-1-yl]-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-3-carboxylic acid
• SMILES: CC(=O)C1(O/N=C(\C(=O)C[C@@H]2C(=O)N3C[C@@](C(=O)O)(N4CCN(NC(=O)C(=O)c5ccc(O)c(O)c5Cl)C4=O)S[C@H]23)c2csc(C)n2)CCOCC1
• InChI: InChI=1S/C31H31ClN6O12S2/c1-14(39)30(5-9-49-10-6-30)50-35-22(18-12-51-15(2)33-18)20(41)11-17-26(45)36-13-31(28(46)47,52-27(17)36)37-7-8-38(29(37)48)34-25(44)23(42)16-3-4-19(40)24(43)21(16)32/h3-4,12,17,27,40,43H,5-11,13H2,1-2H3,(H,34,44)(H,46,47)/b35-22-/t17-,27-,31-/m1/s1
• InChIKey: FPDHKDKXXGSNGT-HPALCKOSSA-N
• XLogP: 1.30
• TPSA: 245.64 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 15
• Rotatable Bonds: 12
• Heavy Atoms: 52
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	779.21
LogP ≤ 5	1.30
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	15

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_one_A(321)', 'substructure': 'N/A'}, {'alert_name': 'catechol_A(92)', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

Frequently Asked Questions

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

The IUPAC name of (3R,5R,6R)-6-[(3Z)-3-(4-acetyloxan-4-yl)oxyimino-3-(2-methyl-1,3-thiazol-4-yl)-2-oxopropyl]-3-[3-[[2-(2-chloro-3,4-dihydroxyphenyl)-2-oxoacetyl]amino]-2-oxoimidazolidin-1-yl]-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-3-carboxylic acid (CID 172963403) is (3R,5R,6R)-6-[(3Z)-3-(4-acetyloxan-4-yl)oxyimino-3-(2-methyl-1,3-thiazol-4-yl)-2-oxopropyl]-3-[3-[[2-(2-chloro-3,4-dihydroxyphenyl)-2-oxoacetyl]amino]-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,6R)-6-[(3Z)-3-(4-acetyloxan-4-yl)oxyimino-3-(2-methyl-1,3-thiazol-4-yl)-2-oxopropyl]-3-[3-[[2-(2-chloro-3,4-dihydroxyphenyl)-2-oxoacetyl]amino]-2-oxoimidazolidin-1-yl]-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-3-carboxylic acid?

The canonical SMILES for (3R,5R,6R)-6-[(3Z)-3-(4-acetyloxan-4-yl)oxyimino-3-(2-methyl-1,3-thiazol-4-yl)-2-oxopropyl]-3-[3-[[2-(2-chloro-3,4-dihydroxyphenyl)-2-oxoacetyl]amino]-2-oxoimidazolidin-1-yl]-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-3-carboxylic acid is CC(=O)C1(O/N=C(\C(=O)C[C@@H]2C(=O)N3C[C@@](C(=O)O)(N4CCN(NC(=O)C(=O)c5ccc(O)c(O)c5Cl)C4=O)S[C@H]23)c2csc(C)n2)CCOCC1.

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

The InChIKey is FPDHKDKXXGSNGT-HPALCKOSSA-N. The full InChI is InChI=1S/C31H31ClN6O12S2/c1-14(39)30(5-9-49-10-6-30)50-35-22(18-12-51-15(2)33-18)20(41)11-17-26(45)36-13-31(28(46)47,52-27(17)36)37-7-8-38(29(37)48)34-25(44)23(42)16-3-4-19(40)24(43)21(16)32/h3-4,12,17,27,40,43H,5-11,13H2,1-2H3,(H,34,44)(H,46,47)/b35-22-/t17-,27-,31-/m1/s1.

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

(3R,5R,6R)-6-[(3Z)-3-(4-acetyloxan-4-yl)oxyimino-3-(2-methyl-1,3-thiazol-4-yl)-2-oxopropyl]-3-[3-[[2-(2-chloro-3,4-dihydroxyphenyl)-2-oxoacetyl]amino]-2-oxoimidazolidin-1-yl]-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-3-carboxylic acid has a molecular weight of 779.21 g/mol, XLogP of 1.30, 12 rotatable bonds, 4 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for (3R,5R,6R)-6-[(3Z)-3-(4-acetyloxan-4-yl)oxyimino-3-(2-methyl-1,3-thiazol-4-yl)-2-oxopropyl]-3-[3-[[2-(2-chloro-3,4-dihydroxyphenyl)-2-oxoacetyl]amino]-2-oxoimidazolidin-1-yl]-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-3-carboxylic acid is sourced from PubChem (CID 172963403), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).