[[(2S,11S)-11-[[(2S,3S)-2-[[2-(2-fluoroethoxy)acetyl]amino]-3-methylpentanoyl]amino]-12-oxo-1-azatricyclo[6.4.1.04,13]trideca-4,6,8(13)-triene-2-carbonyl]amino]methanesulfinic acid

C24H33FN4O7S — CID 155326230

IUPAC[[(2S,11S)-11-[[(2S,3S)-2-[[2-(2-fluoroethoxy)acetyl]amino]-3-methylpentanoyl]amino]-12-oxo-1-azatricyclo[6.4.1.04,13]trideca-4,6,8(13)-triene-2-carbonyl]amino]methanesulfinic acid
SMILESCC[C@H](C)[C@H](NC(=O)COCCF)C(=O)N[C@H]1CCc2cccc3c2N(C1=O)[C@H](C(=O)NCS(=O)O)C3
InChIInChI=1S/C24H33FN4O7S/c1-3-14(2)20(28-19(30)12-36-10-9-25)23(32)27-17-8-7-15-5-4-6-16-11-18(22(31)26-13-37(34)35)29(21(15)16)24(17)33/h4-6,14,17-18,20H,3,7-13H2,1-2H3,(H,26,31)(H,27,32)(H,28,30)(H,34,35)/t14-,17-,18-,20-/m0/s1
InChIKeyXRZSOLOBZUCILC-RNVRALISSA-N
MW540.61 g/mol
LogP0.19
Rot. Bonds12

About [[(2S,11S)-11-[[(2S,3S)-2-[[2-(2-fluoroethoxy)acetyl]amino]-3-methylpentanoyl]amino]-12-oxo-1-azatricyclo[6.4.1.04,13]trideca-4,6,8(13)-triene-2-carbonyl]amino]methanesulfinic acid

[[(2S,11S)-11-[[(2S,3S)-2-[[2-(2-fluoroethoxy)acetyl]amino]-3-methylpentanoyl]amino]-12-oxo-1-azatricyclo[6.4.1.04,13]trideca-4,6,8(13)-triene-2-carbonyl]amino]methanesulfinic acid (PubChem CID 155326230) has the molecular formula C24H33FN4O7S and a molecular weight of 540.61 g/mol. Its IUPAC name is [[(2S,11S)-11-[[(2S,3S)-2-[[2-(2-fluoroethoxy)acetyl]amino]-3-methylpentanoyl]amino]-12-oxo-1-azatricyclo[6.4.1.04,13]trideca-4,6,8(13)-triene-2-carbonyl]amino]methanesulfinic acid.

Molecular Properties

Compound Name[[(2S,11S)-11-[[(2S,3S)-2-[[2-(2-fluoroethoxy)acetyl]amino]-3-methylpentanoyl]amino]-12-oxo-1-azatricyclo[6.4.1.04,13]trideca-4,6,8(13)-triene-2-carbonyl]amino]methanesulfinic acid
PubChem CID155326230
Molecular FormulaC24H33FN4O7S
Molecular Weight540.61 g/mol
Exact Mass540.21
IUPAC Name[[(2S,11S)-11-[[(2S,3S)-2-[[2-(2-fluoroethoxy)acetyl]amino]-3-methylpentanoyl]amino]-12-oxo-1-azatricyclo[6.4.1.04,13]trideca-4,6,8(13)-triene-2-carbonyl]amino]methanesulfinic acid
SMILESCC[C@H](C)[C@H](NC(=O)COCCF)C(=O)N[C@H]1CCc2cccc3c2N(C1=O)[C@H](C(=O)NCS(=O)O)C3
InChIInChI=1S/C24H33FN4O7S/c1-3-14(2)20(28-19(30)12-36-10-9-25)23(32)27-17-8-7-15-5-4-6-16-11-18(22(31)26-13-37(34)35)29(21(15)16)24(17)33/h4-6,14,17-18,20H,3,7-13H2,1-2H3,(H,26,31)(H,27,32)(H,28,30)(H,34,35)/t14-,17-,18-,20-/m0/s1
InChIKeyXRZSOLOBZUCILC-RNVRALISSA-N
XLogP0.19
TPSA154.14 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500540.61
LogP ≤ 50.19
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'sulfinic_acid', 'substructure': 'N/A'}

Analyze [[(2S,11S)-11-[[(2S,3S)-2-[[2-(2-fluoroethoxy)acetyl]amino]-3-methylpentanoyl]amino]-12-oxo-1-azatricyclo[6.4.1.04,13]trideca-4,6,8(13)-triene-2-carbonyl]amino]methanesulfinic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of [[(2S,11S)-11-[[(2S,3S)-2-[[2-(2-fluoroethoxy)acetyl]amino]-3-methylpentanoyl]amino]-12-oxo-1-azatricyclo[6.4.1.04,13]trideca-4,6,8(13)-triene-2-carbonyl]amino]methanesulfinic acid?
The IUPAC name of [[(2S,11S)-11-[[(2S,3S)-2-[[2-(2-fluoroethoxy)acetyl]amino]-3-methylpentanoyl]amino]-12-oxo-1-azatricyclo[6.4.1.04,13]trideca-4,6,8(13)-triene-2-carbonyl]amino]methanesulfinic acid (CID 155326230) is [[(2S,11S)-11-[[(2S,3S)-2-[[2-(2-fluoroethoxy)acetyl]amino]-3-methylpentanoyl]amino]-12-oxo-1-azatricyclo[6.4.1.04,13]trideca-4,6,8(13)-triene-2-carbonyl]amino]methanesulfinic acid.
What is the SMILES notation for [[(2S,11S)-11-[[(2S,3S)-2-[[2-(2-fluoroethoxy)acetyl]amino]-3-methylpentanoyl]amino]-12-oxo-1-azatricyclo[6.4.1.04,13]trideca-4,6,8(13)-triene-2-carbonyl]amino]methanesulfinic acid?
The canonical SMILES for [[(2S,11S)-11-[[(2S,3S)-2-[[2-(2-fluoroethoxy)acetyl]amino]-3-methylpentanoyl]amino]-12-oxo-1-azatricyclo[6.4.1.04,13]trideca-4,6,8(13)-triene-2-carbonyl]amino]methanesulfinic acid is CC[C@H](C)[C@H](NC(=O)COCCF)C(=O)N[C@H]1CCc2cccc3c2N(C1=O)[C@H](C(=O)NCS(=O)O)C3.
What is the InChIKey of [[(2S,11S)-11-[[(2S,3S)-2-[[2-(2-fluoroethoxy)acetyl]amino]-3-methylpentanoyl]amino]-12-oxo-1-azatricyclo[6.4.1.04,13]trideca-4,6,8(13)-triene-2-carbonyl]amino]methanesulfinic acid?
The InChIKey is XRZSOLOBZUCILC-RNVRALISSA-N. The full InChI is InChI=1S/C24H33FN4O7S/c1-3-14(2)20(28-19(30)12-36-10-9-25)23(32)27-17-8-7-15-5-4-6-16-11-18(22(31)26-13-37(34)35)29(21(15)16)24(17)33/h4-6,14,17-18,20H,3,7-13H2,1-2H3,(H,26,31)(H,27,32)(H,28,30)(H,34,35)/t14-,17-,18-,20-/m0/s1.
What are the key properties of [[(2S,11S)-11-[[(2S,3S)-2-[[2-(2-fluoroethoxy)acetyl]amino]-3-methylpentanoyl]amino]-12-oxo-1-azatricyclo[6.4.1.04,13]trideca-4,6,8(13)-triene-2-carbonyl]amino]methanesulfinic acid?
[[(2S,11S)-11-[[(2S,3S)-2-[[2-(2-fluoroethoxy)acetyl]amino]-3-methylpentanoyl]amino]-12-oxo-1-azatricyclo[6.4.1.04,13]trideca-4,6,8(13)-triene-2-carbonyl]amino]methanesulfinic acid has a molecular weight of 540.61 g/mol, XLogP of 0.19, 12 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [[(2S,11S)-11-[[(2S,3S)-2-[[2-(2-fluoroethoxy)acetyl]amino]-3-methylpentanoyl]amino]-12-oxo-1-azatricyclo[6.4.1.04,13]trideca-4,6,8(13)-triene-2-carbonyl]amino]methanesulfinic acid is sourced from PubChem (CID 155326230), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).