6-[6-(ethylcarbamoylamino)-4-[4-(trifluoromethyl)-1,3-thiazol-2-yl]-3-pyridinyl]-1-[(2S)-1-[hydroxy-[(2-methylpropan-2-yl)oxy]phosphoryl]oxy-4-methylpentan-2-yl]-4-oxoquinoline-3-carboxylic acid

C32H37F3N5O8PS — CID 59617718

About 6-[6-(ethylcarbamoylamino)-4-[4-(trifluoromethyl)-1,3-thiazol-2-yl]-3-pyridinyl]-1-[(2S)-1-[hydroxy-[(2-methylpropan-2-yl)oxy]phosphoryl]oxy-4-methylpentan-2-yl]-4-oxoquinoline-3-carboxylic acid

6-[6-(ethylcarbamoylamino)-4-[4-(trifluoromethyl)-1,3-thiazol-2-yl]-3-pyridinyl]-1-[(2S)-1-[hydroxy-[(2-methylpropan-2-yl)oxy]phosphoryl]oxy-4-methylpentan-2-yl]-4-oxoquinoline-3-carboxylic acid (PubChem CID 59617718) has the molecular formula C32H37F3N5O8PS and a molecular weight of 739.71 g/mol. Its IUPAC name is 6-[6-(ethylcarbamoylamino)-4-[4-(trifluoromethyl)-1,3-thiazol-2-yl]-3-pyridinyl]-1-[(2S)-1-[hydroxy-[(2-methylpropan-2-yl)oxy]phosphoryl]oxy-4-methylpentan-2-yl]-4-oxoquinoline-3-carboxylic acid.

Molecular Properties

• Compound Name: 6-[6-(ethylcarbamoylamino)-4-[4-(trifluoromethyl)-1,3-thiazol-2-yl]-3-pyridinyl]-1-[(2S)-1-[hydroxy-[(2-methylpropan-2-yl)oxy]phosphoryl]oxy-4-methylpentan-2-yl]-4-oxoquinoline-3-carboxylic acid
• PubChem CID: 59617718
• Molecular Formula: C32H37F3N5O8PS
• Molecular Weight: 739.71 g/mol
• Exact Mass: 739.21
• IUPAC Name: 6-[6-(ethylcarbamoylamino)-4-[4-(trifluoromethyl)-1,3-thiazol-2-yl]-3-pyridinyl]-1-[(2S)-1-[hydroxy-[(2-methylpropan-2-yl)oxy]phosphoryl]oxy-4-methylpentan-2-yl]-4-oxoquinoline-3-carboxylic acid
• SMILES: CCNC(=O)Nc1cc(-c2nc(C(F)(F)F)cs2)c(-c2ccc3c(c2)c(=O)c(C(=O)O)cn3[C@H](COP(=O)(O)OC(C)(C)C)CC(C)C)cn1
• InChI: InChI=1S/C32H37F3N5O8PS/c1-7-36-30(44)39-26-12-20(28-38-25(16-50-28)32(33,34)35)22(13-37-26)18-8-9-24-21(11-18)27(41)23(29(42)43)14-40(24)19(10-17(2)3)15-47-49(45,46)48-31(4,5)6/h8-9,11-14,16-17,19H,7,10,15H2,1-6H3,(H,42,43)(H,45,46)(H2,36,37,39,44)/t19-/m0/s1
• InChIKey: RXACRBYUXMIZTK-IBGZPJMESA-N
• XLogP: 7.56
• TPSA: 181.97 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 10
• Rotatable Bonds: 12
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	739.71
LogP ≤ 5	7.56
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 6-[6-(ethylcarbamoylamino)-4-[4-(trifluoromethyl)-1,3-thiazol-2-yl]-3-pyridinyl]-1-[(2S)-1-[hydroxy-[(2-methylpropan-2-yl)oxy]phosphoryl]oxy-4-methylpentan-2-yl]-4-oxoquinoline-3-carboxylic acid?

The IUPAC name of 6-[6-(ethylcarbamoylamino)-4-[4-(trifluoromethyl)-1,3-thiazol-2-yl]-3-pyridinyl]-1-[(2S)-1-[hydroxy-[(2-methylpropan-2-yl)oxy]phosphoryl]oxy-4-methylpentan-2-yl]-4-oxoquinoline-3-carboxylic acid (CID 59617718) is 6-[6-(ethylcarbamoylamino)-4-[4-(trifluoromethyl)-1,3-thiazol-2-yl]-3-pyridinyl]-1-[(2S)-1-[hydroxy-[(2-methylpropan-2-yl)oxy]phosphoryl]oxy-4-methylpentan-2-yl]-4-oxoquinoline-3-carboxylic acid.

What is the SMILES notation for 6-[6-(ethylcarbamoylamino)-4-[4-(trifluoromethyl)-1,3-thiazol-2-yl]-3-pyridinyl]-1-[(2S)-1-[hydroxy-[(2-methylpropan-2-yl)oxy]phosphoryl]oxy-4-methylpentan-2-yl]-4-oxoquinoline-3-carboxylic acid?

The canonical SMILES for 6-[6-(ethylcarbamoylamino)-4-[4-(trifluoromethyl)-1,3-thiazol-2-yl]-3-pyridinyl]-1-[(2S)-1-[hydroxy-[(2-methylpropan-2-yl)oxy]phosphoryl]oxy-4-methylpentan-2-yl]-4-oxoquinoline-3-carboxylic acid is CCNC(=O)Nc1cc(-c2nc(C(F)(F)F)cs2)c(-c2ccc3c(c2)c(=O)c(C(=O)O)cn3[C@H](COP(=O)(O)OC(C)(C)C)CC(C)C)cn1.

What is the InChIKey of 6-[6-(ethylcarbamoylamino)-4-[4-(trifluoromethyl)-1,3-thiazol-2-yl]-3-pyridinyl]-1-[(2S)-1-[hydroxy-[(2-methylpropan-2-yl)oxy]phosphoryl]oxy-4-methylpentan-2-yl]-4-oxoquinoline-3-carboxylic acid?

The InChIKey is RXACRBYUXMIZTK-IBGZPJMESA-N. The full InChI is InChI=1S/C32H37F3N5O8PS/c1-7-36-30(44)39-26-12-20(28-38-25(16-50-28)32(33,34)35)22(13-37-26)18-8-9-24-21(11-18)27(41)23(29(42)43)14-40(24)19(10-17(2)3)15-47-49(45,46)48-31(4,5)6/h8-9,11-14,16-17,19H,7,10,15H2,1-6H3,(H,42,43)(H,45,46)(H2,36,37,39,44)/t19-/m0/s1.

What are the key properties of 6-[6-(ethylcarbamoylamino)-4-[4-(trifluoromethyl)-1,3-thiazol-2-yl]-3-pyridinyl]-1-[(2S)-1-[hydroxy-[(2-methylpropan-2-yl)oxy]phosphoryl]oxy-4-methylpentan-2-yl]-4-oxoquinoline-3-carboxylic acid?

6-[6-(ethylcarbamoylamino)-4-[4-(trifluoromethyl)-1,3-thiazol-2-yl]-3-pyridinyl]-1-[(2S)-1-[hydroxy-[(2-methylpropan-2-yl)oxy]phosphoryl]oxy-4-methylpentan-2-yl]-4-oxoquinoline-3-carboxylic acid has a molecular weight of 739.71 g/mol, XLogP of 7.56, 12 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[6-(ethylcarbamoylamino)-4-[4-(trifluoromethyl)-1,3-thiazol-2-yl]-3-pyridinyl]-1-[(2S)-1-[hydroxy-[(2-methylpropan-2-yl)oxy]phosphoryl]oxy-4-methylpentan-2-yl]-4-oxoquinoline-3-carboxylic acid is sourced from PubChem (CID 59617718), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).