(2S,11S)-11-[[(2S,3S)-2-[[2-(2-fluoroethoxy)acetyl]amino]-3-methylpentanoyl]amino]-12-oxo-1,9-diazatricyclo[6.4.1.04,13]trideca-4(13),5,7-triene-2-carboxylic acid

C22H29FN4O6 — CID 155317565

IUPAC(2S,11S)-11-[[(2S,3S)-2-[[2-(2-fluoroethoxy)acetyl]amino]-3-methylpentanoyl]amino]-12-oxo-1,9-diazatricyclo[6.4.1.04,13]trideca-4(13),5,7-triene-2-carboxylic acid
SMILESCC[C@H](C)[C@H](NC(=O)COCCF)C(=O)N[C@H]1CNc2cccc3c2N(C1=O)[C@H](C(=O)O)C3
InChIInChI=1S/C22H29FN4O6/c1-3-12(2)18(26-17(28)11-33-8-7-23)20(29)25-15-10-24-14-6-4-5-13-9-16(22(31)32)27(19(13)14)21(15)30/h4-6,12,15-16,18,24H,3,7-11H2,1-2H3,(H,25,29)(H,26,28)(H,31,32)/t12-,15-,16-,18-/m0/s1
InChIKeyVNSLFZCFCBTWHZ-RPZXMPESSA-N
MW464.49 g/mol
LogP0.46
Rot. Bonds10

About (2S,11S)-11-[[(2S,3S)-2-[[2-(2-fluoroethoxy)acetyl]amino]-3-methylpentanoyl]amino]-12-oxo-1,9-diazatricyclo[6.4.1.04,13]trideca-4(13),5,7-triene-2-carboxylic acid

(2S,11S)-11-[[(2S,3S)-2-[[2-(2-fluoroethoxy)acetyl]amino]-3-methylpentanoyl]amino]-12-oxo-1,9-diazatricyclo[6.4.1.04,13]trideca-4(13),5,7-triene-2-carboxylic acid (PubChem CID 155317565) has the molecular formula C22H29FN4O6 and a molecular weight of 464.49 g/mol. Its IUPAC name is (2S,11S)-11-[[(2S,3S)-2-[[2-(2-fluoroethoxy)acetyl]amino]-3-methylpentanoyl]amino]-12-oxo-1,9-diazatricyclo[6.4.1.04,13]trideca-4(13),5,7-triene-2-carboxylic acid.

Molecular Properties

Compound Name(2S,11S)-11-[[(2S,3S)-2-[[2-(2-fluoroethoxy)acetyl]amino]-3-methylpentanoyl]amino]-12-oxo-1,9-diazatricyclo[6.4.1.04,13]trideca-4(13),5,7-triene-2-carboxylic acid
PubChem CID155317565
Molecular FormulaC22H29FN4O6
Molecular Weight464.49 g/mol
Exact Mass464.21
IUPAC Name(2S,11S)-11-[[(2S,3S)-2-[[2-(2-fluoroethoxy)acetyl]amino]-3-methylpentanoyl]amino]-12-oxo-1,9-diazatricyclo[6.4.1.04,13]trideca-4(13),5,7-triene-2-carboxylic acid
SMILESCC[C@H](C)[C@H](NC(=O)COCCF)C(=O)N[C@H]1CNc2cccc3c2N(C1=O)[C@H](C(=O)O)C3
InChIInChI=1S/C22H29FN4O6/c1-3-12(2)18(26-17(28)11-33-8-7-23)20(29)25-15-10-24-14-6-4-5-13-9-16(22(31)32)27(19(13)14)21(15)30/h4-6,12,15-16,18,24H,3,7-11H2,1-2H3,(H,25,29)(H,26,28)(H,31,32)/t12-,15-,16-,18-/m0/s1
InChIKeyVNSLFZCFCBTWHZ-RPZXMPESSA-N
XLogP0.46
TPSA137.07 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500464.49
LogP ≤ 50.46
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]-12-oxo-1,9-diazatricyclo[6.4.1.04,13]trideca-4(13),5,7-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]-12-oxo-1,9-diazatricyclo[6.4.1.04,13]trideca-4(13),5,7-triene-2-carboxylic acid?
The IUPAC name of (2S,11S)-11-[[(2S,3S)-2-[[2-(2-fluoroethoxy)acetyl]amino]-3-methylpentanoyl]amino]-12-oxo-1,9-diazatricyclo[6.4.1.04,13]trideca-4(13),5,7-triene-2-carboxylic acid (CID 155317565) is (2S,11S)-11-[[(2S,3S)-2-[[2-(2-fluoroethoxy)acetyl]amino]-3-methylpentanoyl]amino]-12-oxo-1,9-diazatricyclo[6.4.1.04,13]trideca-4(13),5,7-triene-2-carboxylic acid.
What is the SMILES notation for (2S,11S)-11-[[(2S,3S)-2-[[2-(2-fluoroethoxy)acetyl]amino]-3-methylpentanoyl]amino]-12-oxo-1,9-diazatricyclo[6.4.1.04,13]trideca-4(13),5,7-triene-2-carboxylic acid?
The canonical SMILES for (2S,11S)-11-[[(2S,3S)-2-[[2-(2-fluoroethoxy)acetyl]amino]-3-methylpentanoyl]amino]-12-oxo-1,9-diazatricyclo[6.4.1.04,13]trideca-4(13),5,7-triene-2-carboxylic acid is CC[C@H](C)[C@H](NC(=O)COCCF)C(=O)N[C@H]1CNc2cccc3c2N(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]-12-oxo-1,9-diazatricyclo[6.4.1.04,13]trideca-4(13),5,7-triene-2-carboxylic acid?
The InChIKey is VNSLFZCFCBTWHZ-RPZXMPESSA-N. The full InChI is InChI=1S/C22H29FN4O6/c1-3-12(2)18(26-17(28)11-33-8-7-23)20(29)25-15-10-24-14-6-4-5-13-9-16(22(31)32)27(19(13)14)21(15)30/h4-6,12,15-16,18,24H,3,7-11H2,1-2H3,(H,25,29)(H,26,28)(H,31,32)/t12-,15-,16-,18-/m0/s1.
What are the key properties of (2S,11S)-11-[[(2S,3S)-2-[[2-(2-fluoroethoxy)acetyl]amino]-3-methylpentanoyl]amino]-12-oxo-1,9-diazatricyclo[6.4.1.04,13]trideca-4(13),5,7-triene-2-carboxylic acid?
(2S,11S)-11-[[(2S,3S)-2-[[2-(2-fluoroethoxy)acetyl]amino]-3-methylpentanoyl]amino]-12-oxo-1,9-diazatricyclo[6.4.1.04,13]trideca-4(13),5,7-triene-2-carboxylic acid has a molecular weight of 464.49 g/mol, XLogP of 0.46, 10 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-1,9-diazatricyclo[6.4.1.04,13]trideca-4(13),5,7-triene-2-carboxylic acid is sourced from PubChem (CID 155317565), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).