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

C28H32ClN9O12S3 — CID 142554336

About (3R,5R,6R)-6-[[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-(2-carboxypropan-2-yloxyimino)acetyl]amino]-3-[(2S)-3-[[(2Z)-2-(carbamoylhydrazinylidene)-2-(2-chloro-3,4-dihydroxyphenyl)acetyl]amino]-2-methoxypropyl]sulfanyl-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-[(2S)-3-[[(2Z)-2-(carbamoylhydrazinylidene)-2-(2-chloro-3,4-dihydroxyphenyl)acetyl]amino]-2-methoxypropyl]sulfanyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-3-carboxylic acid (PubChem CID 142554336) has the molecular formula C28H32ClN9O12S3 and a molecular weight of 818.27 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-[(2S)-3-[[(2Z)-2-(carbamoylhydrazinylidene)-2-(2-chloro-3,4-dihydroxyphenyl)acetyl]amino]-2-methoxypropyl]sulfanyl-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-[(2S)-3-[[(2Z)-2-(carbamoylhydrazinylidene)-2-(2-chloro-3,4-dihydroxyphenyl)acetyl]amino]-2-methoxypropyl]sulfanyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-3-carboxylic acid
• PubChem CID: 142554336
• Molecular Formula: C28H32ClN9O12S3
• Molecular Weight: 818.27 g/mol
• Exact Mass: 817.10
• IUPAC Name: (3R,5R,6R)-6-[[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-(2-carboxypropan-2-yloxyimino)acetyl]amino]-3-[(2S)-3-[[(2Z)-2-(carbamoylhydrazinylidene)-2-(2-chloro-3,4-dihydroxyphenyl)acetyl]amino]-2-methoxypropyl]sulfanyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-3-carboxylic acid
• SMILES: CO[C@@H](CNC(=O)/C(=N\NC(N)=O)c1ccc(O)c(O)c1Cl)CS[C@]1(C(=O)O)CN2C(=O)[C@@H](NC(=O)/C(=N\OC(C)(C)C(=O)O)c3csc(N)n3)[C@H]2S1
• InChI: InChI=1S/C28H32ClN9O12S3/c1-27(2,23(44)45)50-37-16(12-8-51-26(31)33-12)20(42)34-17-21(43)38-9-28(24(46)47,53-22(17)38)52-7-10(49-3)6-32-19(41)15(35-36-25(30)48)11-4-5-13(39)18(40)14(11)29/h4-5,8,10,17,22,39-40H,6-7,9H2,1-3H3,(H2,31,33)(H,32,41)(H,34,42)(H,44,45)(H,46,47)(H3,30,36,48)/b35-15-,37-16-/t10-,17+,22+,28+/m0/s1
• InChIKey: BNKUXDSVZSJBBI-LQEZWYKXSA-N
• XLogP: -0.51
• TPSA: 330.78 Ų
• H-Bond Donors: 9
• H-Bond Acceptors: 17
• Rotatable Bonds: 16
• Heavy Atoms: 53
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	818.27
LogP ≤ 5	-0.51
H-Bond Donors ≤ 5	9
H-Bond Acceptors ≤ 10	17

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'hzone_phenol_B(215)', 'substructure': 'N/A'}, {'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-[(2S)-3-[[(2Z)-2-(carbamoylhydrazinylidene)-2-(2-chloro-3,4-dihydroxyphenyl)acetyl]amino]-2-methoxypropyl]sulfanyl-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-[(2S)-3-[[(2Z)-2-(carbamoylhydrazinylidene)-2-(2-chloro-3,4-dihydroxyphenyl)acetyl]amino]-2-methoxypropyl]sulfanyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-3-carboxylic acid (CID 142554336) is (3R,5R,6R)-6-[[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-(2-carboxypropan-2-yloxyimino)acetyl]amino]-3-[(2S)-3-[[(2Z)-2-(carbamoylhydrazinylidene)-2-(2-chloro-3,4-dihydroxyphenyl)acetyl]amino]-2-methoxypropyl]sulfanyl-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-[(2S)-3-[[(2Z)-2-(carbamoylhydrazinylidene)-2-(2-chloro-3,4-dihydroxyphenyl)acetyl]amino]-2-methoxypropyl]sulfanyl-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-[(2S)-3-[[(2Z)-2-(carbamoylhydrazinylidene)-2-(2-chloro-3,4-dihydroxyphenyl)acetyl]amino]-2-methoxypropyl]sulfanyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-3-carboxylic acid is CO[C@@H](CNC(=O)/C(=N\NC(N)=O)c1ccc(O)c(O)c1Cl)CS[C@]1(C(=O)O)CN2C(=O)[C@@H](NC(=O)/C(=N\OC(C)(C)C(=O)O)c3csc(N)n3)[C@H]2S1.

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-[(2S)-3-[[(2Z)-2-(carbamoylhydrazinylidene)-2-(2-chloro-3,4-dihydroxyphenyl)acetyl]amino]-2-methoxypropyl]sulfanyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-3-carboxylic acid?

The InChIKey is BNKUXDSVZSJBBI-LQEZWYKXSA-N. The full InChI is InChI=1S/C28H32ClN9O12S3/c1-27(2,23(44)45)50-37-16(12-8-51-26(31)33-12)20(42)34-17-21(43)38-9-28(24(46)47,53-22(17)38)52-7-10(49-3)6-32-19(41)15(35-36-25(30)48)11-4-5-13(39)18(40)14(11)29/h4-5,8,10,17,22,39-40H,6-7,9H2,1-3H3,(H2,31,33)(H,32,41)(H,34,42)(H,44,45)(H,46,47)(H3,30,36,48)/b35-15-,37-16-/t10-,17+,22+,28+/m0/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-[(2S)-3-[[(2Z)-2-(carbamoylhydrazinylidene)-2-(2-chloro-3,4-dihydroxyphenyl)acetyl]amino]-2-methoxypropyl]sulfanyl-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-[(2S)-3-[[(2Z)-2-(carbamoylhydrazinylidene)-2-(2-chloro-3,4-dihydroxyphenyl)acetyl]amino]-2-methoxypropyl]sulfanyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-3-carboxylic acid has a molecular weight of 818.27 g/mol, XLogP of -0.51, 16 rotatable bonds, 9 hydrogen bond donors, and 17 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-[(2S)-3-[[(2Z)-2-(carbamoylhydrazinylidene)-2-(2-chloro-3,4-dihydroxyphenyl)acetyl]amino]-2-methoxypropyl]sulfanyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-3-carboxylic acid is sourced from PubChem (CID 142554336), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).