(2S,11S)-11-[[(3S)-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

C22H28N6O3 — CID 139337685

About (2S,11S)-11-[[(3S)-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-[[(3S)-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 139337685) has the molecular formula C22H28N6O3 and a molecular weight of 424.51 g/mol. Its IUPAC name is (2S,11S)-11-[[(3S)-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-[[(3S)-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: 139337685
• Molecular Formula: C22H28N6O3
• Molecular Weight: 424.51 g/mol
• Exact Mass: 424.22
• IUPAC Name: (2S,11S)-11-[[(3S)-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
• SMILES: CC[C@H](C)CC(=O)N[C@H]1CCc2cccc3c2N(C1=O)[C@H](C(=O)NCc1cn[nH]n1)C3
• InChI: InChI=1S/C22H28N6O3/c1-3-13(2)9-19(29)25-17-8-7-14-5-4-6-15-10-18(28(20(14)15)22(17)31)21(30)23-11-16-12-24-27-26-16/h4-6,12-13,17-18H,3,7-11H2,1-2H3,(H,23,30)(H,25,29)(H,24,26,27)/t13-,17-,18-/m0/s1
• InChIKey: KUPZUAQNSAQQEK-KKXDTOCCSA-N
• XLogP: 1.25
• TPSA: 120.08 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	424.51
LogP ≤ 5	1.25
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of (2S,11S)-11-[[(3S)-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-[[(3S)-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 139337685) is (2S,11S)-11-[[(3S)-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-[[(3S)-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-[[(3S)-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)CC(=O)N[C@H]1CCc2cccc3c2N(C1=O)[C@H](C(=O)NCc1cn[nH]n1)C3.

What is the InChIKey of (2S,11S)-11-[[(3S)-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 KUPZUAQNSAQQEK-KKXDTOCCSA-N. The full InChI is InChI=1S/C22H28N6O3/c1-3-13(2)9-19(29)25-17-8-7-14-5-4-6-15-10-18(28(20(14)15)22(17)31)21(30)23-11-16-12-24-27-26-16/h4-6,12-13,17-18H,3,7-11H2,1-2H3,(H,23,30)(H,25,29)(H,24,26,27)/t13-,17-,18-/m0/s1.

What are the key properties of (2S,11S)-11-[[(3S)-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-[[(3S)-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 424.51 g/mol, XLogP of 1.25, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (2S,11S)-11-[[(3S)-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 139337685), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).