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

C30H33ClN12O12S2 — CID 139576998

About (3R,5R)-6-[[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-(2-carboxypropan-2-yloxyimino)acetyl]amino]-3-[3-[(E)-[(2E)-2-[2-[(2-chloro-3,4-dihydroxybenzoyl)amino]ethylcarbamoylhydrazinylidene]ethylidene]amino]-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-(2-carboxypropan-2-yloxyimino)acetyl]amino]-3-[3-[(E)-[(2E)-2-[2-[(2-chloro-3,4-dihydroxybenzoyl)amino]ethylcarbamoylhydrazinylidene]ethylidene]amino]-2-oxoimidazolidin-1-yl]-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-3-carboxylic acid (PubChem CID 139576998) has the molecular formula C30H33ClN12O12S2 and a molecular weight of 853.25 g/mol. Its IUPAC name is (3R,5R)-6-[[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-(2-carboxypropan-2-yloxyimino)acetyl]amino]-3-[3-[(E)-[(2E)-2-[2-[(2-chloro-3,4-dihydroxybenzoyl)amino]ethylcarbamoylhydrazinylidene]ethylidene]amino]-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-(2-carboxypropan-2-yloxyimino)acetyl]amino]-3-[3-[(E)-[(2E)-2-[2-[(2-chloro-3,4-dihydroxybenzoyl)amino]ethylcarbamoylhydrazinylidene]ethylidene]amino]-2-oxoimidazolidin-1-yl]-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-3-carboxylic acid
• PubChem CID: 139576998
• Molecular Formula: C30H33ClN12O12S2
• Molecular Weight: 853.25 g/mol
• Exact Mass: 852.15
• IUPAC Name: (3R,5R)-6-[[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-(2-carboxypropan-2-yloxyimino)acetyl]amino]-3-[3-[(E)-[(2E)-2-[2-[(2-chloro-3,4-dihydroxybenzoyl)amino]ethylcarbamoylhydrazinylidene]ethylidene]amino]-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)NC1C(=O)N2C[C@@](C(=O)O)(N3CCN(/N=C/C=N/NC(=O)NCCNC(=O)c4ccc(O)c(O)c4Cl)C3=O)S[C@H]12)c1csc(N)n1)C(=O)O
• InChI: InChI=1S/C30H33ClN12O12S2/c1-29(2,24(49)50)55-40-17(14-11-56-26(32)37-14)21(47)38-18-22(48)41-12-30(25(51)52,57-23(18)41)42-9-10-43(28(42)54)36-8-7-35-39-27(53)34-6-5-33-20(46)13-3-4-15(44)19(45)16(13)31/h3-4,7-8,11,18,23,44-45H,5-6,9-10,12H2,1-2H3,(H2,32,37)(H,33,46)(H,38,47)(H,49,50)(H,51,52)(H2,34,39,53)/b35-7+,36-8+,40-17-/t18?,23-,30-/m1/s1
• InChIKey: SOLNUDRSQIXYHM-FOWAOFGGSA-N
• XLogP: -1.01
• TPSA: 343.47 Ų
• H-Bond Donors: 9
• H-Bond Acceptors: 17
• Rotatable Bonds: 15
• Heavy Atoms: 57
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	853.25
LogP ≤ 5	-1.01
H-Bond Donors ≤ 5	9
H-Bond Acceptors ≤ 10	17

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'catechol_A(92)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', '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-(2-carboxypropan-2-yloxyimino)acetyl]amino]-3-[3-[(E)-[(2E)-2-[2-[(2-chloro-3,4-dihydroxybenzoyl)amino]ethylcarbamoylhydrazinylidene]ethylidene]amino]-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-(2-carboxypropan-2-yloxyimino)acetyl]amino]-3-[3-[(E)-[(2E)-2-[2-[(2-chloro-3,4-dihydroxybenzoyl)amino]ethylcarbamoylhydrazinylidene]ethylidene]amino]-2-oxoimidazolidin-1-yl]-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-3-carboxylic acid (CID 139576998) is (3R,5R)-6-[[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-(2-carboxypropan-2-yloxyimino)acetyl]amino]-3-[3-[(E)-[(2E)-2-[2-[(2-chloro-3,4-dihydroxybenzoyl)amino]ethylcarbamoylhydrazinylidene]ethylidene]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)-6-[[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-(2-carboxypropan-2-yloxyimino)acetyl]amino]-3-[3-[(E)-[(2E)-2-[2-[(2-chloro-3,4-dihydroxybenzoyl)amino]ethylcarbamoylhydrazinylidene]ethylidene]amino]-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-(2-carboxypropan-2-yloxyimino)acetyl]amino]-3-[3-[(E)-[(2E)-2-[2-[(2-chloro-3,4-dihydroxybenzoyl)amino]ethylcarbamoylhydrazinylidene]ethylidene]amino]-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)NC1C(=O)N2C[C@@](C(=O)O)(N3CCN(/N=C/C=N/NC(=O)NCCNC(=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)-6-[[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-(2-carboxypropan-2-yloxyimino)acetyl]amino]-3-[3-[(E)-[(2E)-2-[2-[(2-chloro-3,4-dihydroxybenzoyl)amino]ethylcarbamoylhydrazinylidene]ethylidene]amino]-2-oxoimidazolidin-1-yl]-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-3-carboxylic acid?

The InChIKey is SOLNUDRSQIXYHM-FOWAOFGGSA-N. The full InChI is InChI=1S/C30H33ClN12O12S2/c1-29(2,24(49)50)55-40-17(14-11-56-26(32)37-14)21(47)38-18-22(48)41-12-30(25(51)52,57-23(18)41)42-9-10-43(28(42)54)36-8-7-35-39-27(53)34-6-5-33-20(46)13-3-4-15(44)19(45)16(13)31/h3-4,7-8,11,18,23,44-45H,5-6,9-10,12H2,1-2H3,(H2,32,37)(H,33,46)(H,38,47)(H,49,50)(H,51,52)(H2,34,39,53)/b35-7+,36-8+,40-17-/t18?,23-,30-/m1/s1.

What are the key properties of (3R,5R)-6-[[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-(2-carboxypropan-2-yloxyimino)acetyl]amino]-3-[3-[(E)-[(2E)-2-[2-[(2-chloro-3,4-dihydroxybenzoyl)amino]ethylcarbamoylhydrazinylidene]ethylidene]amino]-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-(2-carboxypropan-2-yloxyimino)acetyl]amino]-3-[3-[(E)-[(2E)-2-[2-[(2-chloro-3,4-dihydroxybenzoyl)amino]ethylcarbamoylhydrazinylidene]ethylidene]amino]-2-oxoimidazolidin-1-yl]-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-3-carboxylic acid has a molecular weight of 853.25 g/mol, XLogP of -1.01, 15 rotatable bonds, 9 hydrogen bond donors, and 17 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-(2-carboxypropan-2-yloxyimino)acetyl]amino]-3-[3-[(E)-[(2E)-2-[2-[(2-chloro-3,4-dihydroxybenzoyl)amino]ethylcarbamoylhydrazinylidene]ethylidene]amino]-2-oxoimidazolidin-1-yl]-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-3-carboxylic acid is sourced from PubChem (CID 139576998), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).