(4S,6R,7R)-7-[[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-(2-carboxypropan-2-yloxyimino)acetyl]amino]-3-[[4-[[(5-chloro-1-ethyl-6,7-dihydroxy-4-oxoquinoline-3-carbonyl)amino]methyl]-1-azoniabicyclo[2.2.2]octan-1-yl]methyl]-4-methyl-8-oxo-5-thia-1-azabicyclo[4.2.0]octane-2-carboxylic acid

C38H46ClN8O11S2+ — CID 140812492

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-1-ethyl-6,7-dihydroxy-4-oxoquinoline-3-carbonyl)amino]methyl]-1-azoniabicyclo[2.2.2]octan-1-yl]methyl]-4-methyl-8-oxo-5-thia-1-azabicyclo[4.2.0]octane-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-1-ethyl-6,7-dihydroxy-4-oxoquinoline-3-carbonyl)amino]methyl]-1-azoniabicyclo[2.2.2]octan-1-yl]methyl]-4-methyl-8-oxo-5-thia-1-azabicyclo[4.2.0]octane-2-carboxylic acid (PubChem CID 140812492) has the molecular formula C38H46ClN8O11S2+ and a molecular weight of 890.42 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-1-ethyl-6,7-dihydroxy-4-oxoquinoline-3-carbonyl)amino]methyl]-1-azoniabicyclo[2.2.2]octan-1-yl]methyl]-4-methyl-8-oxo-5-thia-1-azabicyclo[4.2.0]octane-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-1-ethyl-6,7-dihydroxy-4-oxoquinoline-3-carbonyl)amino]methyl]-1-azoniabicyclo[2.2.2]octan-1-yl]methyl]-4-methyl-8-oxo-5-thia-1-azabicyclo[4.2.0]octane-2-carboxylic acid
• PubChem CID: 140812492
• Molecular Formula: C38H46ClN8O11S2+
• Molecular Weight: 890.42 g/mol
• Exact Mass: 889.24
• 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-1-ethyl-6,7-dihydroxy-4-oxoquinoline-3-carbonyl)amino]methyl]-1-azoniabicyclo[2.2.2]octan-1-yl]methyl]-4-methyl-8-oxo-5-thia-1-azabicyclo[4.2.0]octane-2-carboxylic acid
• SMILES: CCn1cc(C(=O)NCC23CC[N+](CC4C(C(=O)O)N5C(=O)[C@@H](NC(=O)/C(=N\OC(C)(C)C(=O)O)c6csc(N)n6)[C@H]5S[C@H]4C)(CC2)CC3)c(=O)c2c(Cl)c(O)c(O)cc21
• InChI: InChI=1S/C38H45ClN8O11S2/c1-5-45-13-18(28(49)23-21(45)12-22(48)29(50)24(23)39)30(51)41-16-38-6-9-47(10-7-38,11-8-38)14-19-17(2)60-33-26(32(53)46(33)27(19)34(54)55)43-31(52)25(20-15-59-36(40)42-20)44-58-37(3,4)35(56)57/h12-13,15,17,19,26-27,33H,5-11,14,16H2,1-4H3,(H7-,40,41,42,43,44,48,49,50,51,52,54,55,56,57)/p+1/t17-,19?,26+,27?,33+,38?,47?/m0/s1
• InChIKey: QPVUCMNLQHCFLL-AMGKDTJYSA-O
• XLogP: 2.00
• TPSA: 276.07 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 15
• Rotatable Bonds: 13
• Heavy Atoms: 60
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	890.42
LogP ≤ 5	2.00
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	15

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-1-ethyl-6,7-dihydroxy-4-oxoquinoline-3-carbonyl)amino]methyl]-1-azoniabicyclo[2.2.2]octan-1-yl]methyl]-4-methyl-8-oxo-5-thia-1-azabicyclo[4.2.0]octane-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-1-ethyl-6,7-dihydroxy-4-oxoquinoline-3-carbonyl)amino]methyl]-1-azoniabicyclo[2.2.2]octan-1-yl]methyl]-4-methyl-8-oxo-5-thia-1-azabicyclo[4.2.0]octane-2-carboxylic acid (CID 140812492) 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-1-ethyl-6,7-dihydroxy-4-oxoquinoline-3-carbonyl)amino]methyl]-1-azoniabicyclo[2.2.2]octan-1-yl]methyl]-4-methyl-8-oxo-5-thia-1-azabicyclo[4.2.0]octane-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-1-ethyl-6,7-dihydroxy-4-oxoquinoline-3-carbonyl)amino]methyl]-1-azoniabicyclo[2.2.2]octan-1-yl]methyl]-4-methyl-8-oxo-5-thia-1-azabicyclo[4.2.0]octane-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-1-ethyl-6,7-dihydroxy-4-oxoquinoline-3-carbonyl)amino]methyl]-1-azoniabicyclo[2.2.2]octan-1-yl]methyl]-4-methyl-8-oxo-5-thia-1-azabicyclo[4.2.0]octane-2-carboxylic acid is CCn1cc(C(=O)NCC23CC[N+](CC4C(C(=O)O)N5C(=O)[C@@H](NC(=O)/C(=N\OC(C)(C)C(=O)O)c6csc(N)n6)[C@H]5S[C@H]4C)(CC2)CC3)c(=O)c2c(Cl)c(O)c(O)cc21.

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-1-ethyl-6,7-dihydroxy-4-oxoquinoline-3-carbonyl)amino]methyl]-1-azoniabicyclo[2.2.2]octan-1-yl]methyl]-4-methyl-8-oxo-5-thia-1-azabicyclo[4.2.0]octane-2-carboxylic acid?

The InChIKey is QPVUCMNLQHCFLL-AMGKDTJYSA-O. The full InChI is InChI=1S/C38H45ClN8O11S2/c1-5-45-13-18(28(49)23-21(45)12-22(48)29(50)24(23)39)30(51)41-16-38-6-9-47(10-7-38,11-8-38)14-19-17(2)60-33-26(32(53)46(33)27(19)34(54)55)43-31(52)25(20-15-59-36(40)42-20)44-58-37(3,4)35(56)57/h12-13,15,17,19,26-27,33H,5-11,14,16H2,1-4H3,(H7-,40,41,42,43,44,48,49,50,51,52,54,55,56,57)/p+1/t17-,19?,26+,27?,33+,38?,47?/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-1-ethyl-6,7-dihydroxy-4-oxoquinoline-3-carbonyl)amino]methyl]-1-azoniabicyclo[2.2.2]octan-1-yl]methyl]-4-methyl-8-oxo-5-thia-1-azabicyclo[4.2.0]octane-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-1-ethyl-6,7-dihydroxy-4-oxoquinoline-3-carbonyl)amino]methyl]-1-azoniabicyclo[2.2.2]octan-1-yl]methyl]-4-methyl-8-oxo-5-thia-1-azabicyclo[4.2.0]octane-2-carboxylic acid has a molecular weight of 890.42 g/mol, XLogP of 2.00, 13 rotatable bonds, 7 hydrogen bond donors, and 15 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-1-ethyl-6,7-dihydroxy-4-oxoquinoline-3-carbonyl)amino]methyl]-1-azoniabicyclo[2.2.2]octan-1-yl]methyl]-4-methyl-8-oxo-5-thia-1-azabicyclo[4.2.0]octane-2-carboxylic acid is sourced from PubChem (CID 140812492), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).