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

C22H28FN3O6S — CID 155317386

IUPAC(2S,11R)-11-[[(2S,3S)-2-[[2-(2-fluoroethoxy)acetyl]amino]-3-methylpentanoyl]amino]-12-oxo-9-thia-1-azatricyclo[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]1CSc2cccc3c2N(C1=O)[C@H](C(=O)O)C3
InChIInChI=1S/C22H28FN3O6S/c1-3-12(2)18(25-17(27)10-32-8-7-23)20(28)24-14-11-33-16-6-4-5-13-9-15(22(30)31)26(19(13)16)21(14)29/h4-6,12,14-15,18H,3,7-11H2,1-2H3,(H,24,28)(H,25,27)(H,30,31)/t12-,14-,15-,18-/m0/s1
InChIKeyOKUHOXWMZDMMMR-OWCBBSPXSA-N
MW481.55 g/mol
LogP1.14
Rot. Bonds10

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

(2S,11R)-11-[[(2S,3S)-2-[[2-(2-fluoroethoxy)acetyl]amino]-3-methylpentanoyl]amino]-12-oxo-9-thia-1-azatricyclo[6.4.1.04,13]trideca-4(13),5,7-triene-2-carboxylic acid (PubChem CID 155317386) has the molecular formula C22H28FN3O6S and a molecular weight of 481.55 g/mol. Its IUPAC name is (2S,11R)-11-[[(2S,3S)-2-[[2-(2-fluoroethoxy)acetyl]amino]-3-methylpentanoyl]amino]-12-oxo-9-thia-1-azatricyclo[6.4.1.04,13]trideca-4(13),5,7-triene-2-carboxylic acid.

Molecular Properties

Compound Name(2S,11R)-11-[[(2S,3S)-2-[[2-(2-fluoroethoxy)acetyl]amino]-3-methylpentanoyl]amino]-12-oxo-9-thia-1-azatricyclo[6.4.1.04,13]trideca-4(13),5,7-triene-2-carboxylic acid
PubChem CID155317386
Molecular FormulaC22H28FN3O6S
Molecular Weight481.55 g/mol
Exact Mass481.17
IUPAC Name(2S,11R)-11-[[(2S,3S)-2-[[2-(2-fluoroethoxy)acetyl]amino]-3-methylpentanoyl]amino]-12-oxo-9-thia-1-azatricyclo[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]1CSc2cccc3c2N(C1=O)[C@H](C(=O)O)C3
InChIInChI=1S/C22H28FN3O6S/c1-3-12(2)18(25-17(27)10-32-8-7-23)20(28)24-14-11-33-16-6-4-5-13-9-15(22(30)31)26(19(13)16)21(14)29/h4-6,12,14-15,18H,3,7-11H2,1-2H3,(H,24,28)(H,25,27)(H,30,31)/t12-,14-,15-,18-/m0/s1
InChIKeyOKUHOXWMZDMMMR-OWCBBSPXSA-N
XLogP1.14
TPSA125.04 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500481.55
LogP ≤ 51.14
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze (2S,11R)-11-[[(2S,3S)-2-[[2-(2-fluoroethoxy)acetyl]amino]-3-methylpentanoyl]amino]-12-oxo-9-thia-1-azatricyclo[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,11R)-11-[[(2S,3S)-2-[[2-(2-fluoroethoxy)acetyl]amino]-3-methylpentanoyl]amino]-12-oxo-9-thia-1-azatricyclo[6.4.1.04,13]trideca-4(13),5,7-triene-2-carboxylic acid?
The IUPAC name of (2S,11R)-11-[[(2S,3S)-2-[[2-(2-fluoroethoxy)acetyl]amino]-3-methylpentanoyl]amino]-12-oxo-9-thia-1-azatricyclo[6.4.1.04,13]trideca-4(13),5,7-triene-2-carboxylic acid (CID 155317386) is (2S,11R)-11-[[(2S,3S)-2-[[2-(2-fluoroethoxy)acetyl]amino]-3-methylpentanoyl]amino]-12-oxo-9-thia-1-azatricyclo[6.4.1.04,13]trideca-4(13),5,7-triene-2-carboxylic acid.
What is the SMILES notation for (2S,11R)-11-[[(2S,3S)-2-[[2-(2-fluoroethoxy)acetyl]amino]-3-methylpentanoyl]amino]-12-oxo-9-thia-1-azatricyclo[6.4.1.04,13]trideca-4(13),5,7-triene-2-carboxylic acid?
The canonical SMILES for (2S,11R)-11-[[(2S,3S)-2-[[2-(2-fluoroethoxy)acetyl]amino]-3-methylpentanoyl]amino]-12-oxo-9-thia-1-azatricyclo[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]1CSc2cccc3c2N(C1=O)[C@H](C(=O)O)C3.
What is the InChIKey of (2S,11R)-11-[[(2S,3S)-2-[[2-(2-fluoroethoxy)acetyl]amino]-3-methylpentanoyl]amino]-12-oxo-9-thia-1-azatricyclo[6.4.1.04,13]trideca-4(13),5,7-triene-2-carboxylic acid?
The InChIKey is OKUHOXWMZDMMMR-OWCBBSPXSA-N. The full InChI is InChI=1S/C22H28FN3O6S/c1-3-12(2)18(25-17(27)10-32-8-7-23)20(28)24-14-11-33-16-6-4-5-13-9-15(22(30)31)26(19(13)16)21(14)29/h4-6,12,14-15,18H,3,7-11H2,1-2H3,(H,24,28)(H,25,27)(H,30,31)/t12-,14-,15-,18-/m0/s1.
What are the key properties of (2S,11R)-11-[[(2S,3S)-2-[[2-(2-fluoroethoxy)acetyl]amino]-3-methylpentanoyl]amino]-12-oxo-9-thia-1-azatricyclo[6.4.1.04,13]trideca-4(13),5,7-triene-2-carboxylic acid?
(2S,11R)-11-[[(2S,3S)-2-[[2-(2-fluoroethoxy)acetyl]amino]-3-methylpentanoyl]amino]-12-oxo-9-thia-1-azatricyclo[6.4.1.04,13]trideca-4(13),5,7-triene-2-carboxylic acid has a molecular weight of 481.55 g/mol, XLogP of 1.14, 10 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,11R)-11-[[(2S,3S)-2-[[2-(2-fluoroethoxy)acetyl]amino]-3-methylpentanoyl]amino]-12-oxo-9-thia-1-azatricyclo[6.4.1.04,13]trideca-4(13),5,7-triene-2-carboxylic acid is sourced from PubChem (CID 155317386), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).