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

C29H34ClN9O12S2 — CID 153349493

About (3R,5R,6R)-6-[[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-(2-carboxypropan-2-yloxyimino)acetyl]amino]-3-[3-[[2-[(2-chloro-3,4-dihydroxybenzoyl)amino]-3-methoxypropyl]amino]-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-[[2-[(2-chloro-3,4-dihydroxybenzoyl)amino]-3-methoxypropyl]amino]-2-oxoimidazolidin-1-yl]-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-3-carboxylic acid (PubChem CID 153349493) has the molecular formula C29H34ClN9O12S2 and a molecular weight of 800.23 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-[[2-[(2-chloro-3,4-dihydroxybenzoyl)amino]-3-methoxypropyl]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-[[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-(2-carboxypropan-2-yloxyimino)acetyl]amino]-3-[3-[[2-[(2-chloro-3,4-dihydroxybenzoyl)amino]-3-methoxypropyl]amino]-2-oxoimidazolidin-1-yl]-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-3-carboxylic acid
• PubChem CID: 153349493
• Molecular Formula: C29H34ClN9O12S2
• Molecular Weight: 800.23 g/mol
• Exact Mass: 799.15
• IUPAC Name: (3R,5R,6R)-6-[[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-(2-carboxypropan-2-yloxyimino)acetyl]amino]-3-[3-[[2-[(2-chloro-3,4-dihydroxybenzoyl)amino]-3-methoxypropyl]amino]-2-oxoimidazolidin-1-yl]-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-3-carboxylic acid
• SMILES: COCC(CNN1CCN([C@]2(C(=O)O)CN3C(=O)[C@@H](NC(=O)/C(=N\OC(C)(C)C(=O)O)c4csc(N)n4)[C@H]3S2)C1=O)NC(=O)c1ccc(O)c(O)c1Cl
• InChI: InChI=1S/C29H34ClN9O12S2/c1-28(2,24(45)46)51-36-17(14-10-52-26(31)34-14)21(43)35-18-22(44)37-11-29(25(47)48,53-23(18)37)38-6-7-39(27(38)49)32-8-12(9-50-3)33-20(42)13-4-5-15(40)19(41)16(13)30/h4-5,10,12,18,23,32,40-41H,6-9,11H2,1-3H3,(H2,31,34)(H,33,42)(H,35,43)(H,45,46)(H,47,48)/b36-17-/t12?,18-,23-,29-/m1/s1
• InChIKey: POGKLNPHMRVJSK-WHYYIPQWSA-N
• XLogP: -0.76
• TPSA: 298.88 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 16
• Rotatable Bonds: 15
• Heavy Atoms: 53
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	800.23
LogP ≤ 5	-0.76
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	16

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-[[2-[(2-chloro-3,4-dihydroxybenzoyl)amino]-3-methoxypropyl]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-[[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-(2-carboxypropan-2-yloxyimino)acetyl]amino]-3-[3-[[2-[(2-chloro-3,4-dihydroxybenzoyl)amino]-3-methoxypropyl]amino]-2-oxoimidazolidin-1-yl]-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-3-carboxylic acid (CID 153349493) is (3R,5R,6R)-6-[[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-(2-carboxypropan-2-yloxyimino)acetyl]amino]-3-[3-[[2-[(2-chloro-3,4-dihydroxybenzoyl)amino]-3-methoxypropyl]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-[[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-(2-carboxypropan-2-yloxyimino)acetyl]amino]-3-[3-[[2-[(2-chloro-3,4-dihydroxybenzoyl)amino]-3-methoxypropyl]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-[[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-(2-carboxypropan-2-yloxyimino)acetyl]amino]-3-[3-[[2-[(2-chloro-3,4-dihydroxybenzoyl)amino]-3-methoxypropyl]amino]-2-oxoimidazolidin-1-yl]-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-3-carboxylic acid is COCC(CNN1CCN([C@]2(C(=O)O)CN3C(=O)[C@@H](NC(=O)/C(=N\OC(C)(C)C(=O)O)c4csc(N)n4)[C@H]3S2)C1=O)NC(=O)c1ccc(O)c(O)c1Cl.

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-[[2-[(2-chloro-3,4-dihydroxybenzoyl)amino]-3-methoxypropyl]amino]-2-oxoimidazolidin-1-yl]-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-3-carboxylic acid?

The InChIKey is POGKLNPHMRVJSK-WHYYIPQWSA-N. The full InChI is InChI=1S/C29H34ClN9O12S2/c1-28(2,24(45)46)51-36-17(14-10-52-26(31)34-14)21(43)35-18-22(44)37-11-29(25(47)48,53-23(18)37)38-6-7-39(27(38)49)32-8-12(9-50-3)33-20(42)13-4-5-15(40)19(41)16(13)30/h4-5,10,12,18,23,32,40-41H,6-9,11H2,1-3H3,(H2,31,34)(H,33,42)(H,35,43)(H,45,46)(H,47,48)/b36-17-/t12?,18-,23-,29-/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-[[2-[(2-chloro-3,4-dihydroxybenzoyl)amino]-3-methoxypropyl]amino]-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-[[2-[(2-chloro-3,4-dihydroxybenzoyl)amino]-3-methoxypropyl]amino]-2-oxoimidazolidin-1-yl]-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-3-carboxylic acid has a molecular weight of 800.23 g/mol, XLogP of -0.76, 15 rotatable bonds, 8 hydrogen bond donors, and 16 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-[[2-[(2-chloro-3,4-dihydroxybenzoyl)amino]-3-methoxypropyl]amino]-2-oxoimidazolidin-1-yl]-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-3-carboxylic acid is sourced from PubChem (CID 153349493), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).