(2S,11S)-11-[[(2S,3S)-2-[(6-fluoropyridine-3-carbonyl)amino]-3-methylpentanoyl]amino]-12-oxo-N-(2H-triazol-4-ylmethyl)-1-azatricyclo[6.4.1.04,13]trideca-4,6,8(13)-triene-2-carboxamide

C28H31FN8O4 — CID 155326192

IUPAC(2S,11S)-11-[[(2S,3S)-2-[(6-fluoropyridine-3-carbonyl)amino]-3-methylpentanoyl]amino]-12-oxo-N-(2H-triazol-4-ylmethyl)-1-azatricyclo[6.4.1.04,13]trideca-4,6,8(13)-triene-2-carboxamide
SMILESCC[C@H](C)[C@H](NC(=O)c1ccc(F)nc1)C(=O)N[C@H]1CCc2cccc3c2N(C1=O)[C@H](C(=O)NCc1cn[nH]n1)C3
InChIInChI=1S/C28H31FN8O4/c1-3-15(2)23(34-25(38)18-8-10-22(29)30-12-18)27(40)33-20-9-7-16-5-4-6-17-11-21(37(24(16)17)28(20)41)26(39)31-13-19-14-32-36-35-19/h4-6,8,10,12,14-15,20-21,23H,3,7,9,11,13H2,1-2H3,(H,31,39)(H,33,40)(H,34,38)(H,32,35,36)/t15-,20-,21-,23-/m0/s1
InChIKeyZXGKQINBYWXZRK-RJCMWMPSSA-N
MW562.61 g/mol
LogP1.19
Rot. Bonds9

About (2S,11S)-11-[[(2S,3S)-2-[(6-fluoropyridine-3-carbonyl)amino]-3-methylpentanoyl]amino]-12-oxo-N-(2H-triazol-4-ylmethyl)-1-azatricyclo[6.4.1.04,13]trideca-4,6,8(13)-triene-2-carboxamide

(2S,11S)-11-[[(2S,3S)-2-[(6-fluoropyridine-3-carbonyl)amino]-3-methylpentanoyl]amino]-12-oxo-N-(2H-triazol-4-ylmethyl)-1-azatricyclo[6.4.1.04,13]trideca-4,6,8(13)-triene-2-carboxamide (PubChem CID 155326192) has the molecular formula C28H31FN8O4 and a molecular weight of 562.61 g/mol. Its IUPAC name is (2S,11S)-11-[[(2S,3S)-2-[(6-fluoropyridine-3-carbonyl)amino]-3-methylpentanoyl]amino]-12-oxo-N-(2H-triazol-4-ylmethyl)-1-azatricyclo[6.4.1.04,13]trideca-4,6,8(13)-triene-2-carboxamide.

Molecular Properties

Compound Name(2S,11S)-11-[[(2S,3S)-2-[(6-fluoropyridine-3-carbonyl)amino]-3-methylpentanoyl]amino]-12-oxo-N-(2H-triazol-4-ylmethyl)-1-azatricyclo[6.4.1.04,13]trideca-4,6,8(13)-triene-2-carboxamide
PubChem CID155326192
Molecular FormulaC28H31FN8O4
Molecular Weight562.61 g/mol
Exact Mass562.25
IUPAC Name(2S,11S)-11-[[(2S,3S)-2-[(6-fluoropyridine-3-carbonyl)amino]-3-methylpentanoyl]amino]-12-oxo-N-(2H-triazol-4-ylmethyl)-1-azatricyclo[6.4.1.04,13]trideca-4,6,8(13)-triene-2-carboxamide
SMILESCC[C@H](C)[C@H](NC(=O)c1ccc(F)nc1)C(=O)N[C@H]1CCc2cccc3c2N(C1=O)[C@H](C(=O)NCc1cn[nH]n1)C3
InChIInChI=1S/C28H31FN8O4/c1-3-15(2)23(34-25(38)18-8-10-22(29)30-12-18)27(40)33-20-9-7-16-5-4-6-17-11-21(37(24(16)17)28(20)41)26(39)31-13-19-14-32-36-35-19/h4-6,8,10,12,14-15,20-21,23H,3,7,9,11,13H2,1-2H3,(H,31,39)(H,33,40)(H,34,38)(H,32,35,36)/t15-,20-,21-,23-/m0/s1
InChIKeyZXGKQINBYWXZRK-RJCMWMPSSA-N
XLogP1.19
TPSA162.07 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500562.61
LogP ≤ 51.19
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze (2S,11S)-11-[[(2S,3S)-2-[(6-fluoropyridine-3-carbonyl)amino]-3-methylpentanoyl]amino]-12-oxo-N-(2H-triazol-4-ylmethyl)-1-azatricyclo[6.4.1.04,13]trideca-4,6,8(13)-triene-2-carboxamide with MolForge

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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-N-(2H-triazol-4-ylmethyl)-1-azatricyclo[6.4.1.04,13]trideca-4,6,8(13)-triene-2-carboxamide?
The IUPAC name of (2S,11S)-11-[[(2S,3S)-2-[(6-fluoropyridine-3-carbonyl)amino]-3-methylpentanoyl]amino]-12-oxo-N-(2H-triazol-4-ylmethyl)-1-azatricyclo[6.4.1.04,13]trideca-4,6,8(13)-triene-2-carboxamide (CID 155326192) is (2S,11S)-11-[[(2S,3S)-2-[(6-fluoropyridine-3-carbonyl)amino]-3-methylpentanoyl]amino]-12-oxo-N-(2H-triazol-4-ylmethyl)-1-azatricyclo[6.4.1.04,13]trideca-4,6,8(13)-triene-2-carboxamide.
What is the SMILES notation for (2S,11S)-11-[[(2S,3S)-2-[(6-fluoropyridine-3-carbonyl)amino]-3-methylpentanoyl]amino]-12-oxo-N-(2H-triazol-4-ylmethyl)-1-azatricyclo[6.4.1.04,13]trideca-4,6,8(13)-triene-2-carboxamide?
The canonical SMILES for (2S,11S)-11-[[(2S,3S)-2-[(6-fluoropyridine-3-carbonyl)amino]-3-methylpentanoyl]amino]-12-oxo-N-(2H-triazol-4-ylmethyl)-1-azatricyclo[6.4.1.04,13]trideca-4,6,8(13)-triene-2-carboxamide is CC[C@H](C)[C@H](NC(=O)c1ccc(F)nc1)C(=O)N[C@H]1CCc2cccc3c2N(C1=O)[C@H](C(=O)NCc1cn[nH]n1)C3.
What is the InChIKey of (2S,11S)-11-[[(2S,3S)-2-[(6-fluoropyridine-3-carbonyl)amino]-3-methylpentanoyl]amino]-12-oxo-N-(2H-triazol-4-ylmethyl)-1-azatricyclo[6.4.1.04,13]trideca-4,6,8(13)-triene-2-carboxamide?
The InChIKey is ZXGKQINBYWXZRK-RJCMWMPSSA-N. The full InChI is InChI=1S/C28H31FN8O4/c1-3-15(2)23(34-25(38)18-8-10-22(29)30-12-18)27(40)33-20-9-7-16-5-4-6-17-11-21(37(24(16)17)28(20)41)26(39)31-13-19-14-32-36-35-19/h4-6,8,10,12,14-15,20-21,23H,3,7,9,11,13H2,1-2H3,(H,31,39)(H,33,40)(H,34,38)(H,32,35,36)/t15-,20-,21-,23-/m0/s1.
What are the key properties of (2S,11S)-11-[[(2S,3S)-2-[(6-fluoropyridine-3-carbonyl)amino]-3-methylpentanoyl]amino]-12-oxo-N-(2H-triazol-4-ylmethyl)-1-azatricyclo[6.4.1.04,13]trideca-4,6,8(13)-triene-2-carboxamide?
(2S,11S)-11-[[(2S,3S)-2-[(6-fluoropyridine-3-carbonyl)amino]-3-methylpentanoyl]amino]-12-oxo-N-(2H-triazol-4-ylmethyl)-1-azatricyclo[6.4.1.04,13]trideca-4,6,8(13)-triene-2-carboxamide has a molecular weight of 562.61 g/mol, XLogP of 1.19, 9 rotatable bonds, 4 hydrogen bond donors, and 7 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-N-(2H-triazol-4-ylmethyl)-1-azatricyclo[6.4.1.04,13]trideca-4,6,8(13)-triene-2-carboxamide is sourced from PubChem (CID 155326192), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).