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

C27H28FN7O4 — CID 155326184

IUPAC(2S,11S)-11-[[(2S)-2-acetamido-3-(4-fluorophenyl)propanoyl]amino]-12-oxo-N-(2H-triazol-4-ylmethyl)-1-azatricyclo[6.4.1.04,13]trideca-4,6,8(13)-triene-2-carboxamide
SMILESCC(=O)N[C@@H](Cc1ccc(F)cc1)C(=O)N[C@H]1CCc2cccc3c2N(C1=O)[C@H](C(=O)NCc1cn[nH]n1)C3
InChIInChI=1S/C27H28FN7O4/c1-15(36)31-22(11-16-5-8-19(28)9-6-16)25(37)32-21-10-7-17-3-2-4-18-12-23(35(24(17)18)27(21)39)26(38)29-13-20-14-30-34-33-20/h2-6,8-9,14,21-23H,7,10-13H2,1H3,(H,29,38)(H,31,36)(H,32,37)(H,30,33,34)/t21-,22-,23-/m0/s1
InChIKeyYPBJJHBIPJXFRQ-VABKMULXSA-N
MW533.56 g/mol
LogP0.70
Rot. Bonds8

About (2S,11S)-11-[[(2S)-2-acetamido-3-(4-fluorophenyl)propanoyl]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)-2-acetamido-3-(4-fluorophenyl)propanoyl]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 155326184) has the molecular formula C27H28FN7O4 and a molecular weight of 533.56 g/mol. Its IUPAC name is (2S,11S)-11-[[(2S)-2-acetamido-3-(4-fluorophenyl)propanoyl]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)-2-acetamido-3-(4-fluorophenyl)propanoyl]amino]-12-oxo-N-(2H-triazol-4-ylmethyl)-1-azatricyclo[6.4.1.04,13]trideca-4,6,8(13)-triene-2-carboxamide
PubChem CID155326184
Molecular FormulaC27H28FN7O4
Molecular Weight533.56 g/mol
Exact Mass533.22
IUPAC Name(2S,11S)-11-[[(2S)-2-acetamido-3-(4-fluorophenyl)propanoyl]amino]-12-oxo-N-(2H-triazol-4-ylmethyl)-1-azatricyclo[6.4.1.04,13]trideca-4,6,8(13)-triene-2-carboxamide
SMILESCC(=O)N[C@@H](Cc1ccc(F)cc1)C(=O)N[C@H]1CCc2cccc3c2N(C1=O)[C@H](C(=O)NCc1cn[nH]n1)C3
InChIInChI=1S/C27H28FN7O4/c1-15(36)31-22(11-16-5-8-19(28)9-6-16)25(37)32-21-10-7-17-3-2-4-18-12-23(35(24(17)18)27(21)39)26(38)29-13-20-14-30-34-33-20/h2-6,8-9,14,21-23H,7,10-13H2,1H3,(H,29,38)(H,31,36)(H,32,37)(H,30,33,34)/t21-,22-,23-/m0/s1
InChIKeyYPBJJHBIPJXFRQ-VABKMULXSA-N
XLogP0.70
TPSA149.18 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500533.56
LogP ≤ 50.70
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Analyze (2S,11S)-11-[[(2S)-2-acetamido-3-(4-fluorophenyl)propanoyl]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)-2-acetamido-3-(4-fluorophenyl)propanoyl]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)-2-acetamido-3-(4-fluorophenyl)propanoyl]amino]-12-oxo-N-(2H-triazol-4-ylmethyl)-1-azatricyclo[6.4.1.04,13]trideca-4,6,8(13)-triene-2-carboxamide (CID 155326184) is (2S,11S)-11-[[(2S)-2-acetamido-3-(4-fluorophenyl)propanoyl]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)-2-acetamido-3-(4-fluorophenyl)propanoyl]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)-2-acetamido-3-(4-fluorophenyl)propanoyl]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(=O)N[C@@H](Cc1ccc(F)cc1)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)-2-acetamido-3-(4-fluorophenyl)propanoyl]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 YPBJJHBIPJXFRQ-VABKMULXSA-N. The full InChI is InChI=1S/C27H28FN7O4/c1-15(36)31-22(11-16-5-8-19(28)9-6-16)25(37)32-21-10-7-17-3-2-4-18-12-23(35(24(17)18)27(21)39)26(38)29-13-20-14-30-34-33-20/h2-6,8-9,14,21-23H,7,10-13H2,1H3,(H,29,38)(H,31,36)(H,32,37)(H,30,33,34)/t21-,22-,23-/m0/s1.
What are the key properties of (2S,11S)-11-[[(2S)-2-acetamido-3-(4-fluorophenyl)propanoyl]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)-2-acetamido-3-(4-fluorophenyl)propanoyl]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 533.56 g/mol, XLogP of 0.70, 8 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,11S)-11-[[(2S)-2-acetamido-3-(4-fluorophenyl)propanoyl]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 155326184), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).