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

C29H27ClN8O11S2 — CID 172964898

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

(3R,5R)-6-[(3Z)-3-(2-amino-1,3-thiazol-4-yl)-3-(2-carboxypropan-2-yloxyimino)-2-oxopropyl]-3-[3-[(4-chloro-6,7-dihydroxyquinoline-3-carbonyl)amino]-2-oxoimidazolidin-1-yl]-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-3-carboxylic acid (PubChem CID 172964898) has the molecular formula C29H27ClN8O11S2 and a molecular weight of 763.17 g/mol. Its IUPAC name is (3R,5R)-6-[(3Z)-3-(2-amino-1,3-thiazol-4-yl)-3-(2-carboxypropan-2-yloxyimino)-2-oxopropyl]-3-[3-[(4-chloro-6,7-dihydroxyquinoline-3-carbonyl)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-[(3Z)-3-(2-amino-1,3-thiazol-4-yl)-3-(2-carboxypropan-2-yloxyimino)-2-oxopropyl]-3-[3-[(4-chloro-6,7-dihydroxyquinoline-3-carbonyl)amino]-2-oxoimidazolidin-1-yl]-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-3-carboxylic acid
• PubChem CID: 172964898
• Molecular Formula: C29H27ClN8O11S2
• Molecular Weight: 763.17 g/mol
• Exact Mass: 762.09
• IUPAC Name: (3R,5R)-6-[(3Z)-3-(2-amino-1,3-thiazol-4-yl)-3-(2-carboxypropan-2-yloxyimino)-2-oxopropyl]-3-[3-[(4-chloro-6,7-dihydroxyquinoline-3-carbonyl)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)CC1C(=O)N2C[C@@](C(=O)O)(N3CCN(NC(=O)c4cnc5cc(O)c(O)cc5c4Cl)C3=O)S[C@H]12)c1csc(N)n1)C(=O)O
• InChI: InChI=1S/C29H27ClN8O11S2/c1-28(2,24(44)45)49-35-20(15-9-50-26(31)33-15)18(41)6-12-22(43)36-10-29(25(46)47,51-23(12)36)37-3-4-38(27(37)48)34-21(42)13-8-32-14-7-17(40)16(39)5-11(14)19(13)30/h5,7-9,12,23,39-40H,3-4,6,10H2,1-2H3,(H2,31,33)(H,34,42)(H,44,45)(H,46,47)/b35-20-/t12?,23-,29-/m1/s1
• InChIKey: JHRAKFAHTIEKFL-NQMCKDBISA-N
• XLogP: 1.28
• TPSA: 278.48 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 15
• Rotatable Bonds: 11
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	763.17
LogP ≤ 5	1.28
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	15

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_one_A(321)', '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)-6-[(3Z)-3-(2-amino-1,3-thiazol-4-yl)-3-(2-carboxypropan-2-yloxyimino)-2-oxopropyl]-3-[3-[(4-chloro-6,7-dihydroxyquinoline-3-carbonyl)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-[(3Z)-3-(2-amino-1,3-thiazol-4-yl)-3-(2-carboxypropan-2-yloxyimino)-2-oxopropyl]-3-[3-[(4-chloro-6,7-dihydroxyquinoline-3-carbonyl)amino]-2-oxoimidazolidin-1-yl]-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-3-carboxylic acid (CID 172964898) is (3R,5R)-6-[(3Z)-3-(2-amino-1,3-thiazol-4-yl)-3-(2-carboxypropan-2-yloxyimino)-2-oxopropyl]-3-[3-[(4-chloro-6,7-dihydroxyquinoline-3-carbonyl)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-[(3Z)-3-(2-amino-1,3-thiazol-4-yl)-3-(2-carboxypropan-2-yloxyimino)-2-oxopropyl]-3-[3-[(4-chloro-6,7-dihydroxyquinoline-3-carbonyl)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-[(3Z)-3-(2-amino-1,3-thiazol-4-yl)-3-(2-carboxypropan-2-yloxyimino)-2-oxopropyl]-3-[3-[(4-chloro-6,7-dihydroxyquinoline-3-carbonyl)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)CC1C(=O)N2C[C@@](C(=O)O)(N3CCN(NC(=O)c4cnc5cc(O)c(O)cc5c4Cl)C3=O)S[C@H]12)c1csc(N)n1)C(=O)O.

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

The InChIKey is JHRAKFAHTIEKFL-NQMCKDBISA-N. The full InChI is InChI=1S/C29H27ClN8O11S2/c1-28(2,24(44)45)49-35-20(15-9-50-26(31)33-15)18(41)6-12-22(43)36-10-29(25(46)47,51-23(12)36)37-3-4-38(27(37)48)34-21(42)13-8-32-14-7-17(40)16(39)5-11(14)19(13)30/h5,7-9,12,23,39-40H,3-4,6,10H2,1-2H3,(H2,31,33)(H,34,42)(H,44,45)(H,46,47)/b35-20-/t12?,23-,29-/m1/s1.

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

(3R,5R)-6-[(3Z)-3-(2-amino-1,3-thiazol-4-yl)-3-(2-carboxypropan-2-yloxyimino)-2-oxopropyl]-3-[3-[(4-chloro-6,7-dihydroxyquinoline-3-carbonyl)amino]-2-oxoimidazolidin-1-yl]-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-3-carboxylic acid has a molecular weight of 763.17 g/mol, XLogP of 1.28, 11 rotatable bonds, 6 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for (3R,5R)-6-[(3Z)-3-(2-amino-1,3-thiazol-4-yl)-3-(2-carboxypropan-2-yloxyimino)-2-oxopropyl]-3-[3-[(4-chloro-6,7-dihydroxyquinoline-3-carbonyl)amino]-2-oxoimidazolidin-1-yl]-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-3-carboxylic acid is sourced from PubChem (CID 172964898), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).