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

C28H30ClN9O12S2 — CID 153349491

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

(3R,5R,6R)-6-[[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-(2-carboxypropan-2-yloxyimino)acetyl]amino]-3-[3-[3-[(2-chloro-3,4-dihydroxybenzoyl)amino]propanoylamino]-2-oxoimidazolidin-1-yl]-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-3-carboxylic acid (PubChem CID 153349491) has the molecular formula C28H30ClN9O12S2 and a molecular weight of 784.19 g/mol. Its IUPAC name is (3R,5R,6R)-6-[[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-(2-carboxypropan-2-yloxyimino)acetyl]amino]-3-[3-[3-[(2-chloro-3,4-dihydroxybenzoyl)amino]propanoylamino]-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-[[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-(2-carboxypropan-2-yloxyimino)acetyl]amino]-3-[3-[3-[(2-chloro-3,4-dihydroxybenzoyl)amino]propanoylamino]-2-oxoimidazolidin-1-yl]-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-3-carboxylic acid
• PubChem CID: 153349491
• Molecular Formula: C28H30ClN9O12S2
• Molecular Weight: 784.19 g/mol
• Exact Mass: 783.11
• IUPAC Name: (3R,5R,6R)-6-[[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-(2-carboxypropan-2-yloxyimino)acetyl]amino]-3-[3-[3-[(2-chloro-3,4-dihydroxybenzoyl)amino]propanoylamino]-2-oxoimidazolidin-1-yl]-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-3-carboxylic acid
• SMILES: CC(C)(O/N=C(\C(=O)N[C@@H]1C(=O)N2C[C@@](C(=O)O)(N3CCN(NC(=O)CCNC(=O)c4ccc(O)c(O)c4Cl)C3=O)S[C@H]12)c1csc(N)n1)C(=O)O
• InChI: InChI=1S/C28H30ClN9O12S2/c1-27(2,23(45)46)50-35-16(12-9-51-25(30)32-12)20(43)33-17-21(44)36-10-28(24(47)48,52-22(17)36)37-7-8-38(26(37)49)34-14(40)5-6-31-19(42)11-3-4-13(39)18(41)15(11)29/h3-4,9,17,22,39,41H,5-8,10H2,1-2H3,(H2,30,32)(H,31,42)(H,33,43)(H,34,40)(H,45,46)(H,47,48)/b35-16-/t17-,22-,28-/m1/s1
• InChIKey: JIEXUERYKPIQTD-YPMGWJGKSA-N
• XLogP: -0.86
• TPSA: 306.72 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 15
• Rotatable Bonds: 13
• Heavy Atoms: 52
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	784.19
LogP ≤ 5	-0.86
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	15

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,6R)-6-[[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-(2-carboxypropan-2-yloxyimino)acetyl]amino]-3-[3-[3-[(2-chloro-3,4-dihydroxybenzoyl)amino]propanoylamino]-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-[[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-(2-carboxypropan-2-yloxyimino)acetyl]amino]-3-[3-[3-[(2-chloro-3,4-dihydroxybenzoyl)amino]propanoylamino]-2-oxoimidazolidin-1-yl]-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-3-carboxylic acid (CID 153349491) is (3R,5R,6R)-6-[[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-(2-carboxypropan-2-yloxyimino)acetyl]amino]-3-[3-[3-[(2-chloro-3,4-dihydroxybenzoyl)amino]propanoylamino]-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-[[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-(2-carboxypropan-2-yloxyimino)acetyl]amino]-3-[3-[3-[(2-chloro-3,4-dihydroxybenzoyl)amino]propanoylamino]-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-[[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-(2-carboxypropan-2-yloxyimino)acetyl]amino]-3-[3-[3-[(2-chloro-3,4-dihydroxybenzoyl)amino]propanoylamino]-2-oxoimidazolidin-1-yl]-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-3-carboxylic acid is CC(C)(O/N=C(\C(=O)N[C@@H]1C(=O)N2C[C@@](C(=O)O)(N3CCN(NC(=O)CCNC(=O)c4ccc(O)c(O)c4Cl)C3=O)S[C@H]12)c1csc(N)n1)C(=O)O.

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

The InChIKey is JIEXUERYKPIQTD-YPMGWJGKSA-N. The full InChI is InChI=1S/C28H30ClN9O12S2/c1-27(2,23(45)46)50-35-16(12-9-51-25(30)32-12)20(43)33-17-21(44)36-10-28(24(47)48,52-22(17)36)37-7-8-38(26(37)49)34-14(40)5-6-31-19(42)11-3-4-13(39)18(41)15(11)29/h3-4,9,17,22,39,41H,5-8,10H2,1-2H3,(H2,30,32)(H,31,42)(H,33,43)(H,34,40)(H,45,46)(H,47,48)/b35-16-/t17-,22-,28-/m1/s1.

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

(3R,5R,6R)-6-[[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-(2-carboxypropan-2-yloxyimino)acetyl]amino]-3-[3-[3-[(2-chloro-3,4-dihydroxybenzoyl)amino]propanoylamino]-2-oxoimidazolidin-1-yl]-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-3-carboxylic acid has a molecular weight of 784.19 g/mol, XLogP of -0.86, 13 rotatable bonds, 8 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for (3R,5R,6R)-6-[[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-(2-carboxypropan-2-yloxyimino)acetyl]amino]-3-[3-[3-[(2-chloro-3,4-dihydroxybenzoyl)amino]propanoylamino]-2-oxoimidazolidin-1-yl]-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-3-carboxylic acid is sourced from PubChem (CID 153349491), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).