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

C24H32FN3O7 — CID 155317510

IUPAC(2S,11S)-11-[[(2S,3S)-2-[[2-(2-fluoroethoxy)acetyl]amino]-3-methylpentanoyl]amino]-6-(hydroxymethyl)-12-oxo-1-azatricyclo[6.4.1.04,13]trideca-4,6,8(13)-triene-2-carboxylic acid
SMILESCC[C@H](C)[C@H](NC(=O)COCCF)C(=O)N[C@H]1CCc2cc(CO)cc3c2N(C1=O)[C@H](C(=O)O)C3
InChIInChI=1S/C24H32FN3O7/c1-3-13(2)20(27-19(30)12-35-7-6-25)22(31)26-17-5-4-15-8-14(11-29)9-16-10-18(24(33)34)28(21(15)16)23(17)32/h8-9,13,17-18,20,29H,3-7,10-12H2,1-2H3,(H,26,31)(H,27,30)(H,33,34)/t13-,17-,18-,20-/m0/s1
InChIKeyGIQXHVVCPFZOEQ-RMXWXBJUSA-N
MW493.53 g/mol
LogP0.47
Rot. Bonds11

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

(2S,11S)-11-[[(2S,3S)-2-[[2-(2-fluoroethoxy)acetyl]amino]-3-methylpentanoyl]amino]-6-(hydroxymethyl)-12-oxo-1-azatricyclo[6.4.1.04,13]trideca-4,6,8(13)-triene-2-carboxylic acid (PubChem CID 155317510) has the molecular formula C24H32FN3O7 and a molecular weight of 493.53 g/mol. Its IUPAC name is (2S,11S)-11-[[(2S,3S)-2-[[2-(2-fluoroethoxy)acetyl]amino]-3-methylpentanoyl]amino]-6-(hydroxymethyl)-12-oxo-1-azatricyclo[6.4.1.04,13]trideca-4,6,8(13)-triene-2-carboxylic acid.

Molecular Properties

Compound Name(2S,11S)-11-[[(2S,3S)-2-[[2-(2-fluoroethoxy)acetyl]amino]-3-methylpentanoyl]amino]-6-(hydroxymethyl)-12-oxo-1-azatricyclo[6.4.1.04,13]trideca-4,6,8(13)-triene-2-carboxylic acid
PubChem CID155317510
Molecular FormulaC24H32FN3O7
Molecular Weight493.53 g/mol
Exact Mass493.22
IUPAC Name(2S,11S)-11-[[(2S,3S)-2-[[2-(2-fluoroethoxy)acetyl]amino]-3-methylpentanoyl]amino]-6-(hydroxymethyl)-12-oxo-1-azatricyclo[6.4.1.04,13]trideca-4,6,8(13)-triene-2-carboxylic acid
SMILESCC[C@H](C)[C@H](NC(=O)COCCF)C(=O)N[C@H]1CCc2cc(CO)cc3c2N(C1=O)[C@H](C(=O)O)C3
InChIInChI=1S/C24H32FN3O7/c1-3-13(2)20(27-19(30)12-35-7-6-25)22(31)26-17-5-4-15-8-14(11-29)9-16-10-18(24(33)34)28(21(15)16)23(17)32/h8-9,13,17-18,20,29H,3-7,10-12H2,1-2H3,(H,26,31)(H,27,30)(H,33,34)/t13-,17-,18-,20-/m0/s1
InChIKeyGIQXHVVCPFZOEQ-RMXWXBJUSA-N
XLogP0.47
TPSA145.27 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500493.53
LogP ≤ 50.47
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze (2S,11S)-11-[[(2S,3S)-2-[[2-(2-fluoroethoxy)acetyl]amino]-3-methylpentanoyl]amino]-6-(hydroxymethyl)-12-oxo-1-azatricyclo[6.4.1.04,13]trideca-4,6,8(13)-triene-2-carboxylic 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]-6-(hydroxymethyl)-12-oxo-1-azatricyclo[6.4.1.04,13]trideca-4,6,8(13)-triene-2-carboxylic acid?
The IUPAC name of (2S,11S)-11-[[(2S,3S)-2-[[2-(2-fluoroethoxy)acetyl]amino]-3-methylpentanoyl]amino]-6-(hydroxymethyl)-12-oxo-1-azatricyclo[6.4.1.04,13]trideca-4,6,8(13)-triene-2-carboxylic acid (CID 155317510) is (2S,11S)-11-[[(2S,3S)-2-[[2-(2-fluoroethoxy)acetyl]amino]-3-methylpentanoyl]amino]-6-(hydroxymethyl)-12-oxo-1-azatricyclo[6.4.1.04,13]trideca-4,6,8(13)-triene-2-carboxylic acid.
What is the SMILES notation for (2S,11S)-11-[[(2S,3S)-2-[[2-(2-fluoroethoxy)acetyl]amino]-3-methylpentanoyl]amino]-6-(hydroxymethyl)-12-oxo-1-azatricyclo[6.4.1.04,13]trideca-4,6,8(13)-triene-2-carboxylic acid?
The canonical SMILES for (2S,11S)-11-[[(2S,3S)-2-[[2-(2-fluoroethoxy)acetyl]amino]-3-methylpentanoyl]amino]-6-(hydroxymethyl)-12-oxo-1-azatricyclo[6.4.1.04,13]trideca-4,6,8(13)-triene-2-carboxylic acid is CC[C@H](C)[C@H](NC(=O)COCCF)C(=O)N[C@H]1CCc2cc(CO)cc3c2N(C1=O)[C@H](C(=O)O)C3.
What is the InChIKey of (2S,11S)-11-[[(2S,3S)-2-[[2-(2-fluoroethoxy)acetyl]amino]-3-methylpentanoyl]amino]-6-(hydroxymethyl)-12-oxo-1-azatricyclo[6.4.1.04,13]trideca-4,6,8(13)-triene-2-carboxylic acid?
The InChIKey is GIQXHVVCPFZOEQ-RMXWXBJUSA-N. The full InChI is InChI=1S/C24H32FN3O7/c1-3-13(2)20(27-19(30)12-35-7-6-25)22(31)26-17-5-4-15-8-14(11-29)9-16-10-18(24(33)34)28(21(15)16)23(17)32/h8-9,13,17-18,20,29H,3-7,10-12H2,1-2H3,(H,26,31)(H,27,30)(H,33,34)/t13-,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]-6-(hydroxymethyl)-12-oxo-1-azatricyclo[6.4.1.04,13]trideca-4,6,8(13)-triene-2-carboxylic acid?
(2S,11S)-11-[[(2S,3S)-2-[[2-(2-fluoroethoxy)acetyl]amino]-3-methylpentanoyl]amino]-6-(hydroxymethyl)-12-oxo-1-azatricyclo[6.4.1.04,13]trideca-4,6,8(13)-triene-2-carboxylic acid has a molecular weight of 493.53 g/mol, XLogP of 0.47, 11 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]-6-(hydroxymethyl)-12-oxo-1-azatricyclo[6.4.1.04,13]trideca-4,6,8(13)-triene-2-carboxylic acid is sourced from PubChem (CID 155317510), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).