(6R,7R)-7-[(3Z)-3-(2-amino-1,3-thiazol-4-yl)-3-(2-carboxypropan-2-yloxyimino)-2-oxopropyl]-3-[[1-[2-[(2-chloro-3-hydroxy-4-methylbenzoyl)amino]ethyl]piperidin-1-ium-1-yl]methyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid

C33H40ClN6O9S2+ — CID 172924244

About (6R,7R)-7-[(3Z)-3-(2-amino-1,3-thiazol-4-yl)-3-(2-carboxypropan-2-yloxyimino)-2-oxopropyl]-3-[[1-[2-[(2-chloro-3-hydroxy-4-methylbenzoyl)amino]ethyl]piperidin-1-ium-1-yl]methyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid

(6R,7R)-7-[(3Z)-3-(2-amino-1,3-thiazol-4-yl)-3-(2-carboxypropan-2-yloxyimino)-2-oxopropyl]-3-[[1-[2-[(2-chloro-3-hydroxy-4-methylbenzoyl)amino]ethyl]piperidin-1-ium-1-yl]methyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid (PubChem CID 172924244) has the molecular formula C33H40ClN6O9S2+ and a molecular weight of 764.30 g/mol. Its IUPAC name is (6R,7R)-7-[(3Z)-3-(2-amino-1,3-thiazol-4-yl)-3-(2-carboxypropan-2-yloxyimino)-2-oxopropyl]-3-[[1-[2-[(2-chloro-3-hydroxy-4-methylbenzoyl)amino]ethyl]piperidin-1-ium-1-yl]methyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid.

Molecular Properties

• Compound Name: (6R,7R)-7-[(3Z)-3-(2-amino-1,3-thiazol-4-yl)-3-(2-carboxypropan-2-yloxyimino)-2-oxopropyl]-3-[[1-[2-[(2-chloro-3-hydroxy-4-methylbenzoyl)amino]ethyl]piperidin-1-ium-1-yl]methyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
• PubChem CID: 172924244
• Molecular Formula: C33H40ClN6O9S2+
• Molecular Weight: 764.30 g/mol
• Exact Mass: 763.20
• IUPAC Name: (6R,7R)-7-[(3Z)-3-(2-amino-1,3-thiazol-4-yl)-3-(2-carboxypropan-2-yloxyimino)-2-oxopropyl]-3-[[1-[2-[(2-chloro-3-hydroxy-4-methylbenzoyl)amino]ethyl]piperidin-1-ium-1-yl]methyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
• SMILES: Cc1ccc(C(=O)NCC[N+]2(CC3=C(C(=O)O)N4C(=O)[C@@H](CC(=O)/C(=N\OC(C)(C)C(=O)O)c5csc(N)n5)[C@H]4SC3)CCCCC2)c(Cl)c1O
• InChI: InChI=1S/C33H39ClN6O9S2/c1-17-7-8-19(23(34)26(17)42)27(43)36-9-12-40(10-5-4-6-11-40)14-18-15-50-29-20(28(44)39(29)25(18)30(45)46)13-22(41)24(21-16-51-32(35)37-21)38-49-33(2,3)31(47)48/h7-8,16,20,29H,4-6,9-15H2,1-3H3,(H5-,35,36,37,42,43,45,46,47,48)/p+1/b38-24-/t20-,29-/m1/s1
• InChIKey: SRFMEEFUXCHNDA-UTFNMMPLSA-O
• XLogP: 3.24
• TPSA: 221.81 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 12
• Rotatable Bonds: 14
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	764.30
LogP ≤ 5	3.24
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_one_A(321)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (6R,7R)-7-[(3Z)-3-(2-amino-1,3-thiazol-4-yl)-3-(2-carboxypropan-2-yloxyimino)-2-oxopropyl]-3-[[1-[2-[(2-chloro-3-hydroxy-4-methylbenzoyl)amino]ethyl]piperidin-1-ium-1-yl]methyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?

The IUPAC name of (6R,7R)-7-[(3Z)-3-(2-amino-1,3-thiazol-4-yl)-3-(2-carboxypropan-2-yloxyimino)-2-oxopropyl]-3-[[1-[2-[(2-chloro-3-hydroxy-4-methylbenzoyl)amino]ethyl]piperidin-1-ium-1-yl]methyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid (CID 172924244) is (6R,7R)-7-[(3Z)-3-(2-amino-1,3-thiazol-4-yl)-3-(2-carboxypropan-2-yloxyimino)-2-oxopropyl]-3-[[1-[2-[(2-chloro-3-hydroxy-4-methylbenzoyl)amino]ethyl]piperidin-1-ium-1-yl]methyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid.

What is the SMILES notation for (6R,7R)-7-[(3Z)-3-(2-amino-1,3-thiazol-4-yl)-3-(2-carboxypropan-2-yloxyimino)-2-oxopropyl]-3-[[1-[2-[(2-chloro-3-hydroxy-4-methylbenzoyl)amino]ethyl]piperidin-1-ium-1-yl]methyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?

The canonical SMILES for (6R,7R)-7-[(3Z)-3-(2-amino-1,3-thiazol-4-yl)-3-(2-carboxypropan-2-yloxyimino)-2-oxopropyl]-3-[[1-[2-[(2-chloro-3-hydroxy-4-methylbenzoyl)amino]ethyl]piperidin-1-ium-1-yl]methyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid is Cc1ccc(C(=O)NCC[N+]2(CC3=C(C(=O)O)N4C(=O)[C@@H](CC(=O)/C(=N\OC(C)(C)C(=O)O)c5csc(N)n5)[C@H]4SC3)CCCCC2)c(Cl)c1O.

What is the InChIKey of (6R,7R)-7-[(3Z)-3-(2-amino-1,3-thiazol-4-yl)-3-(2-carboxypropan-2-yloxyimino)-2-oxopropyl]-3-[[1-[2-[(2-chloro-3-hydroxy-4-methylbenzoyl)amino]ethyl]piperidin-1-ium-1-yl]methyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?

The InChIKey is SRFMEEFUXCHNDA-UTFNMMPLSA-O. The full InChI is InChI=1S/C33H39ClN6O9S2/c1-17-7-8-19(23(34)26(17)42)27(43)36-9-12-40(10-5-4-6-11-40)14-18-15-50-29-20(28(44)39(29)25(18)30(45)46)13-22(41)24(21-16-51-32(35)37-21)38-49-33(2,3)31(47)48/h7-8,16,20,29H,4-6,9-15H2,1-3H3,(H5-,35,36,37,42,43,45,46,47,48)/p+1/b38-24-/t20-,29-/m1/s1.

What are the key properties of (6R,7R)-7-[(3Z)-3-(2-amino-1,3-thiazol-4-yl)-3-(2-carboxypropan-2-yloxyimino)-2-oxopropyl]-3-[[1-[2-[(2-chloro-3-hydroxy-4-methylbenzoyl)amino]ethyl]piperidin-1-ium-1-yl]methyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?

(6R,7R)-7-[(3Z)-3-(2-amino-1,3-thiazol-4-yl)-3-(2-carboxypropan-2-yloxyimino)-2-oxopropyl]-3-[[1-[2-[(2-chloro-3-hydroxy-4-methylbenzoyl)amino]ethyl]piperidin-1-ium-1-yl]methyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid has a molecular weight of 764.30 g/mol, XLogP of 3.24, 14 rotatable bonds, 5 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for (6R,7R)-7-[(3Z)-3-(2-amino-1,3-thiazol-4-yl)-3-(2-carboxypropan-2-yloxyimino)-2-oxopropyl]-3-[[1-[2-[(2-chloro-3-hydroxy-4-methylbenzoyl)amino]ethyl]piperidin-1-ium-1-yl]methyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid is sourced from PubChem (CID 172924244), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).