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

C25H27FN4O5 — CID 155317321

IUPAC(2S,11S)-11-[[(2S,3S)-2-[(6-fluoropyridine-3-carbonyl)amino]-3-methylpentanoyl]amino]-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)c1ccc(F)nc1)C(=O)N[C@H]1CCc2cccc3c2N(C1=O)[C@H](C(=O)O)C3
InChIInChI=1S/C25H27FN4O5/c1-3-13(2)20(29-22(31)16-8-10-19(26)27-12-16)23(32)28-17-9-7-14-5-4-6-15-11-18(25(34)35)30(21(14)15)24(17)33/h4-6,8,10,12-13,17-18,20H,3,7,9,11H2,1-2H3,(H,28,32)(H,29,31)(H,34,35)/t13-,17-,18-,20-/m0/s1
InChIKeyWBHNKIDJAONMMR-RMXWXBJUSA-N
MW482.51 g/mol
LogP1.84
Rot. Bonds7

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

(2S,11S)-11-[[(2S,3S)-2-[(6-fluoropyridine-3-carbonyl)amino]-3-methylpentanoyl]amino]-12-oxo-1-azatricyclo[6.4.1.04,13]trideca-4,6,8(13)-triene-2-carboxylic acid (PubChem CID 155317321) has the molecular formula C25H27FN4O5 and a molecular weight of 482.51 g/mol. Its IUPAC name is (2S,11S)-11-[[(2S,3S)-2-[(6-fluoropyridine-3-carbonyl)amino]-3-methylpentanoyl]amino]-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-[(6-fluoropyridine-3-carbonyl)amino]-3-methylpentanoyl]amino]-12-oxo-1-azatricyclo[6.4.1.04,13]trideca-4,6,8(13)-triene-2-carboxylic acid
PubChem CID155317321
Molecular FormulaC25H27FN4O5
Molecular Weight482.51 g/mol
Exact Mass482.20
IUPAC Name(2S,11S)-11-[[(2S,3S)-2-[(6-fluoropyridine-3-carbonyl)amino]-3-methylpentanoyl]amino]-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)c1ccc(F)nc1)C(=O)N[C@H]1CCc2cccc3c2N(C1=O)[C@H](C(=O)O)C3
InChIInChI=1S/C25H27FN4O5/c1-3-13(2)20(29-22(31)16-8-10-19(26)27-12-16)23(32)28-17-9-7-14-5-4-6-15-11-18(25(34)35)30(21(14)15)24(17)33/h4-6,8,10,12-13,17-18,20H,3,7,9,11H2,1-2H3,(H,28,32)(H,29,31)(H,34,35)/t13-,17-,18-,20-/m0/s1
InChIKeyWBHNKIDJAONMMR-RMXWXBJUSA-N
XLogP1.84
TPSA128.70 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500482.51
LogP ≤ 51.84
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2S,11S)-11-[[(2S,3S)-2-[(6-fluoropyridine-3-carbonyl)amino]-3-methylpentanoyl]amino]-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-[(6-fluoropyridine-3-carbonyl)amino]-3-methylpentanoyl]amino]-12-oxo-1-azatricyclo[6.4.1.04,13]trideca-4,6,8(13)-triene-2-carboxylic acid (CID 155317321) is (2S,11S)-11-[[(2S,3S)-2-[(6-fluoropyridine-3-carbonyl)amino]-3-methylpentanoyl]amino]-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-[(6-fluoropyridine-3-carbonyl)amino]-3-methylpentanoyl]amino]-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-[(6-fluoropyridine-3-carbonyl)amino]-3-methylpentanoyl]amino]-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)c1ccc(F)nc1)C(=O)N[C@H]1CCc2cccc3c2N(C1=O)[C@H](C(=O)O)C3.
What is the InChIKey of (2S,11S)-11-[[(2S,3S)-2-[(6-fluoropyridine-3-carbonyl)amino]-3-methylpentanoyl]amino]-12-oxo-1-azatricyclo[6.4.1.04,13]trideca-4,6,8(13)-triene-2-carboxylic acid?
The InChIKey is WBHNKIDJAONMMR-RMXWXBJUSA-N. The full InChI is InChI=1S/C25H27FN4O5/c1-3-13(2)20(29-22(31)16-8-10-19(26)27-12-16)23(32)28-17-9-7-14-5-4-6-15-11-18(25(34)35)30(21(14)15)24(17)33/h4-6,8,10,12-13,17-18,20H,3,7,9,11H2,1-2H3,(H,28,32)(H,29,31)(H,34,35)/t13-,17-,18-,20-/m0/s1.
What are the key properties of (2S,11S)-11-[[(2S,3S)-2-[(6-fluoropyridine-3-carbonyl)amino]-3-methylpentanoyl]amino]-12-oxo-1-azatricyclo[6.4.1.04,13]trideca-4,6,8(13)-triene-2-carboxylic acid?
(2S,11S)-11-[[(2S,3S)-2-[(6-fluoropyridine-3-carbonyl)amino]-3-methylpentanoyl]amino]-12-oxo-1-azatricyclo[6.4.1.04,13]trideca-4,6,8(13)-triene-2-carboxylic acid has a molecular weight of 482.51 g/mol, XLogP of 1.84, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,11S)-11-[[(2S,3S)-2-[(6-fluoropyridine-3-carbonyl)amino]-3-methylpentanoyl]amino]-12-oxo-1-azatricyclo[6.4.1.04,13]trideca-4,6,8(13)-triene-2-carboxylic acid is sourced from PubChem (CID 155317321), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).