(4S,6R,7R)-7-[[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-(2-carboxypropan-2-yloxyimino)acetyl]amino]-3-[[4-(5-chloro-6,7-dihydroxy-4-oxo-1H-quinoline-3-carbonyl)-4-aza-1-azoniabicyclo[3.2.2]nonan-1-yl]methyl]-4-methyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid

C35H38ClN8O11S2+ — CID 118451656

About (4S,6R,7R)-7-[[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-(2-carboxypropan-2-yloxyimino)acetyl]amino]-3-[[4-(5-chloro-6,7-dihydroxy-4-oxo-1H-quinoline-3-carbonyl)-4-aza-1-azoniabicyclo[3.2.2]nonan-1-yl]methyl]-4-methyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid

(4S,6R,7R)-7-[[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-(2-carboxypropan-2-yloxyimino)acetyl]amino]-3-[[4-(5-chloro-6,7-dihydroxy-4-oxo-1H-quinoline-3-carbonyl)-4-aza-1-azoniabicyclo[3.2.2]nonan-1-yl]methyl]-4-methyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid (PubChem CID 118451656) has the molecular formula C35H38ClN8O11S2+ and a molecular weight of 846.32 g/mol. Its IUPAC name is (4S,6R,7R)-7-[[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-(2-carboxypropan-2-yloxyimino)acetyl]amino]-3-[[4-(5-chloro-6,7-dihydroxy-4-oxo-1H-quinoline-3-carbonyl)-4-aza-1-azoniabicyclo[3.2.2]nonan-1-yl]methyl]-4-methyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid.

Molecular Properties

• Compound Name: (4S,6R,7R)-7-[[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-(2-carboxypropan-2-yloxyimino)acetyl]amino]-3-[[4-(5-chloro-6,7-dihydroxy-4-oxo-1H-quinoline-3-carbonyl)-4-aza-1-azoniabicyclo[3.2.2]nonan-1-yl]methyl]-4-methyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
• PubChem CID: 118451656
• Molecular Formula: C35H38ClN8O11S2+
• Molecular Weight: 846.32 g/mol
• Exact Mass: 845.18
• IUPAC Name: (4S,6R,7R)-7-[[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-(2-carboxypropan-2-yloxyimino)acetyl]amino]-3-[[4-(5-chloro-6,7-dihydroxy-4-oxo-1H-quinoline-3-carbonyl)-4-aza-1-azoniabicyclo[3.2.2]nonan-1-yl]methyl]-4-methyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
• SMILES: C[C@@H]1S[C@@H]2[C@H](NC(=O)/C(=N\OC(C)(C)C(=O)O)c3csc(N)n3)C(=O)N2C(C(=O)O)=C1C[N+]12CCC(CC1)N(C(=O)c1c[nH]c3cc(O)c(O)c(Cl)c3c1=O)CC2
• InChI: InChI=1S/C35H37ClN8O11S2/c1-14-17(12-44-7-4-15(5-8-44)42(6-9-44)29(49)16-11-38-18-10-20(45)27(47)22(36)21(18)26(16)46)25(32(51)52)43-30(50)24(31(43)57-14)40-28(48)23(19-13-56-34(37)39-19)41-55-35(2,3)33(53)54/h10-11,13-15,24,31H,4-9,12H2,1-3H3,(H7-,37,38,39,40,41,45,46,47,48,49,51,52,53,54)/p+1/t14-,15?,24+,31+,44?/m0/s1
• InChIKey: KVBNKSWKOYKLEB-ROIWROMESA-O
• XLogP: 1.48
• TPSA: 278.14 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 14
• Rotatable Bonds: 10
• Heavy Atoms: 57
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	846.32
LogP ≤ 5	1.48
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	14

Computed Properties (RDKit)

• Structural Alerts: {'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'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (4S,6R,7R)-7-[[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-(2-carboxypropan-2-yloxyimino)acetyl]amino]-3-[[4-(5-chloro-6,7-dihydroxy-4-oxo-1H-quinoline-3-carbonyl)-4-aza-1-azoniabicyclo[3.2.2]nonan-1-yl]methyl]-4-methyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?

The IUPAC name of (4S,6R,7R)-7-[[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-(2-carboxypropan-2-yloxyimino)acetyl]amino]-3-[[4-(5-chloro-6,7-dihydroxy-4-oxo-1H-quinoline-3-carbonyl)-4-aza-1-azoniabicyclo[3.2.2]nonan-1-yl]methyl]-4-methyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid (CID 118451656) is (4S,6R,7R)-7-[[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-(2-carboxypropan-2-yloxyimino)acetyl]amino]-3-[[4-(5-chloro-6,7-dihydroxy-4-oxo-1H-quinoline-3-carbonyl)-4-aza-1-azoniabicyclo[3.2.2]nonan-1-yl]methyl]-4-methyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid.

What is the SMILES notation for (4S,6R,7R)-7-[[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-(2-carboxypropan-2-yloxyimino)acetyl]amino]-3-[[4-(5-chloro-6,7-dihydroxy-4-oxo-1H-quinoline-3-carbonyl)-4-aza-1-azoniabicyclo[3.2.2]nonan-1-yl]methyl]-4-methyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?

The canonical SMILES for (4S,6R,7R)-7-[[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-(2-carboxypropan-2-yloxyimino)acetyl]amino]-3-[[4-(5-chloro-6,7-dihydroxy-4-oxo-1H-quinoline-3-carbonyl)-4-aza-1-azoniabicyclo[3.2.2]nonan-1-yl]methyl]-4-methyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid is C[C@@H]1S[C@@H]2[C@H](NC(=O)/C(=N\OC(C)(C)C(=O)O)c3csc(N)n3)C(=O)N2C(C(=O)O)=C1C[N+]12CCC(CC1)N(C(=O)c1c[nH]c3cc(O)c(O)c(Cl)c3c1=O)CC2.

What is the InChIKey of (4S,6R,7R)-7-[[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-(2-carboxypropan-2-yloxyimino)acetyl]amino]-3-[[4-(5-chloro-6,7-dihydroxy-4-oxo-1H-quinoline-3-carbonyl)-4-aza-1-azoniabicyclo[3.2.2]nonan-1-yl]methyl]-4-methyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?

The InChIKey is KVBNKSWKOYKLEB-ROIWROMESA-O. The full InChI is InChI=1S/C35H37ClN8O11S2/c1-14-17(12-44-7-4-15(5-8-44)42(6-9-44)29(49)16-11-38-18-10-20(45)27(47)22(36)21(18)26(16)46)25(32(51)52)43-30(50)24(31(43)57-14)40-28(48)23(19-13-56-34(37)39-19)41-55-35(2,3)33(53)54/h10-11,13-15,24,31H,4-9,12H2,1-3H3,(H7-,37,38,39,40,41,45,46,47,48,49,51,52,53,54)/p+1/t14-,15?,24+,31+,44?/m0/s1.

What are the key properties of (4S,6R,7R)-7-[[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-(2-carboxypropan-2-yloxyimino)acetyl]amino]-3-[[4-(5-chloro-6,7-dihydroxy-4-oxo-1H-quinoline-3-carbonyl)-4-aza-1-azoniabicyclo[3.2.2]nonan-1-yl]methyl]-4-methyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?

(4S,6R,7R)-7-[[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-(2-carboxypropan-2-yloxyimino)acetyl]amino]-3-[[4-(5-chloro-6,7-dihydroxy-4-oxo-1H-quinoline-3-carbonyl)-4-aza-1-azoniabicyclo[3.2.2]nonan-1-yl]methyl]-4-methyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid has a molecular weight of 846.32 g/mol, XLogP of 1.48, 10 rotatable bonds, 7 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for (4S,6R,7R)-7-[[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-(2-carboxypropan-2-yloxyimino)acetyl]amino]-3-[[4-(5-chloro-6,7-dihydroxy-4-oxo-1H-quinoline-3-carbonyl)-4-aza-1-azoniabicyclo[3.2.2]nonan-1-yl]methyl]-4-methyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid is sourced from PubChem (CID 118451656), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).