(3R,5R)-6-[[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-(2-carboxypropan-2-yloxyimino)acetyl]amino]-3-[2-[[(2E)-2-(2-chloro-3,4-dihydroxyphenyl)-2-morpholin-4-yliminoacetyl]amino]ethylsulfanyl]-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-3-carboxylic acid

C29H33ClN8O11S3 — CID 138532998

About (3R,5R)-6-[[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-(2-carboxypropan-2-yloxyimino)acetyl]amino]-3-[2-[[(2E)-2-(2-chloro-3,4-dihydroxyphenyl)-2-morpholin-4-yliminoacetyl]amino]ethylsulfanyl]-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-[2-[[(2E)-2-(2-chloro-3,4-dihydroxyphenyl)-2-morpholin-4-yliminoacetyl]amino]ethylsulfanyl]-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-3-carboxylic acid (PubChem CID 138532998) has the molecular formula C29H33ClN8O11S3 and a molecular weight of 801.28 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-[2-[[(2E)-2-(2-chloro-3,4-dihydroxyphenyl)-2-morpholin-4-yliminoacetyl]amino]ethylsulfanyl]-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-[2-[[(2E)-2-(2-chloro-3,4-dihydroxyphenyl)-2-morpholin-4-yliminoacetyl]amino]ethylsulfanyl]-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-3-carboxylic acid
• PubChem CID: 138532998
• Molecular Formula: C29H33ClN8O11S3
• Molecular Weight: 801.28 g/mol
• Exact Mass: 800.11
• IUPAC Name: (3R,5R)-6-[[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-(2-carboxypropan-2-yloxyimino)acetyl]amino]-3-[2-[[(2E)-2-(2-chloro-3,4-dihydroxyphenyl)-2-morpholin-4-yliminoacetyl]amino]ethylsulfanyl]-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@](SCCNC(=O)/C(=N/N3CCOCC3)c3ccc(O)c(O)c3Cl)(C(=O)O)S[C@H]12)c1csc(N)n1)C(=O)O
• InChI: InChI=1S/C29H33ClN8O11S3/c1-28(2,25(44)45)49-36-18(14-11-50-27(31)33-14)22(42)34-19-23(43)38-12-29(26(46)47,52-24(19)38)51-10-5-32-21(41)17(35-37-6-8-48-9-7-37)13-3-4-15(39)20(40)16(13)30/h3-4,11,19,24,39-40H,5-10,12H2,1-2H3,(H2,31,33)(H,32,41)(H,34,42)(H,44,45)(H,46,47)/b35-17+,36-18-/t19?,24-,29-/m1/s1
• InChIKey: MSBHMFHBXGOBPX-BLVBNZJOSA-N
• XLogP: 0.14
• TPSA: 278.90 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 17
• Rotatable Bonds: 14
• Heavy Atoms: 52
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	801.28
LogP ≤ 5	0.14
H-Bond Donors ≤ 5	7
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': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}, {'alert_name': 'imine_1', '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-[2-[[(2E)-2-(2-chloro-3,4-dihydroxyphenyl)-2-morpholin-4-yliminoacetyl]amino]ethylsulfanyl]-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-[2-[[(2E)-2-(2-chloro-3,4-dihydroxyphenyl)-2-morpholin-4-yliminoacetyl]amino]ethylsulfanyl]-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-3-carboxylic acid (CID 138532998) is (3R,5R)-6-[[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-(2-carboxypropan-2-yloxyimino)acetyl]amino]-3-[2-[[(2E)-2-(2-chloro-3,4-dihydroxyphenyl)-2-morpholin-4-yliminoacetyl]amino]ethylsulfanyl]-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-[2-[[(2E)-2-(2-chloro-3,4-dihydroxyphenyl)-2-morpholin-4-yliminoacetyl]amino]ethylsulfanyl]-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-[2-[[(2E)-2-(2-chloro-3,4-dihydroxyphenyl)-2-morpholin-4-yliminoacetyl]amino]ethylsulfanyl]-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@](SCCNC(=O)/C(=N/N3CCOCC3)c3ccc(O)c(O)c3Cl)(C(=O)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-[2-[[(2E)-2-(2-chloro-3,4-dihydroxyphenyl)-2-morpholin-4-yliminoacetyl]amino]ethylsulfanyl]-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-3-carboxylic acid?

The InChIKey is MSBHMFHBXGOBPX-BLVBNZJOSA-N. The full InChI is InChI=1S/C29H33ClN8O11S3/c1-28(2,25(44)45)49-36-18(14-11-50-27(31)33-14)22(42)34-19-23(43)38-12-29(26(46)47,52-24(19)38)51-10-5-32-21(41)17(35-37-6-8-48-9-7-37)13-3-4-15(39)20(40)16(13)30/h3-4,11,19,24,39-40H,5-10,12H2,1-2H3,(H2,31,33)(H,32,41)(H,34,42)(H,44,45)(H,46,47)/b35-17+,36-18-/t19?,24-,29-/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-[2-[[(2E)-2-(2-chloro-3,4-dihydroxyphenyl)-2-morpholin-4-yliminoacetyl]amino]ethylsulfanyl]-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-[2-[[(2E)-2-(2-chloro-3,4-dihydroxyphenyl)-2-morpholin-4-yliminoacetyl]amino]ethylsulfanyl]-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-3-carboxylic acid has a molecular weight of 801.28 g/mol, XLogP of 0.14, 14 rotatable bonds, 7 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-[2-[[(2E)-2-(2-chloro-3,4-dihydroxyphenyl)-2-morpholin-4-yliminoacetyl]amino]ethylsulfanyl]-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-3-carboxylic acid is sourced from PubChem (CID 138532998), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).