(2S,11S)-11-[[(3S)-3-methylpentanoyl]amino]-12-oxo-N-(2H-triazol-4-ylmethyl)-1,9-diazatricyclo[6.4.1.04,13]trideca-4(13),5,7-triene-2-carboxamide

C21H27N7O3 — CID 170113946

IUPAC(2S,11S)-11-[[(3S)-3-methylpentanoyl]amino]-12-oxo-N-(2H-triazol-4-ylmethyl)-1,9-diazatricyclo[6.4.1.04,13]trideca-4(13),5,7-triene-2-carboxamide
SMILESCC[C@H](C)CC(=O)N[C@H]1CNc2cccc3c2N(C1=O)[C@H](C(=O)NCc1cn[nH]n1)C3
InChIInChI=1S/C21H27N7O3/c1-3-12(2)7-18(29)25-16-11-22-15-6-4-5-13-8-17(28(19(13)15)21(16)31)20(30)23-9-14-10-24-27-26-14/h4-6,10,12,16-17,22H,3,7-9,11H2,1-2H3,(H,23,30)(H,25,29)(H,24,26,27)/t12-,16-,17-/m0/s1
InChIKeyCAWKMKFLLGTPKJ-ZLIFDBKOSA-N
MW425.49 g/mol
LogP0.73
Rot. Bonds7

About (2S,11S)-11-[[(3S)-3-methylpentanoyl]amino]-12-oxo-N-(2H-triazol-4-ylmethyl)-1,9-diazatricyclo[6.4.1.04,13]trideca-4(13),5,7-triene-2-carboxamide

(2S,11S)-11-[[(3S)-3-methylpentanoyl]amino]-12-oxo-N-(2H-triazol-4-ylmethyl)-1,9-diazatricyclo[6.4.1.04,13]trideca-4(13),5,7-triene-2-carboxamide (PubChem CID 170113946) has the molecular formula C21H27N7O3 and a molecular weight of 425.49 g/mol. Its IUPAC name is (2S,11S)-11-[[(3S)-3-methylpentanoyl]amino]-12-oxo-N-(2H-triazol-4-ylmethyl)-1,9-diazatricyclo[6.4.1.04,13]trideca-4(13),5,7-triene-2-carboxamide.

Molecular Properties

Compound Name(2S,11S)-11-[[(3S)-3-methylpentanoyl]amino]-12-oxo-N-(2H-triazol-4-ylmethyl)-1,9-diazatricyclo[6.4.1.04,13]trideca-4(13),5,7-triene-2-carboxamide
PubChem CID170113946
Molecular FormulaC21H27N7O3
Molecular Weight425.49 g/mol
Exact Mass425.22
IUPAC Name(2S,11S)-11-[[(3S)-3-methylpentanoyl]amino]-12-oxo-N-(2H-triazol-4-ylmethyl)-1,9-diazatricyclo[6.4.1.04,13]trideca-4(13),5,7-triene-2-carboxamide
SMILESCC[C@H](C)CC(=O)N[C@H]1CNc2cccc3c2N(C1=O)[C@H](C(=O)NCc1cn[nH]n1)C3
InChIInChI=1S/C21H27N7O3/c1-3-12(2)7-18(29)25-16-11-22-15-6-4-5-13-8-17(28(19(13)15)21(16)31)20(30)23-9-14-10-24-27-26-14/h4-6,10,12,16-17,22H,3,7-9,11H2,1-2H3,(H,23,30)(H,25,29)(H,24,26,27)/t12-,16-,17-/m0/s1
InChIKeyCAWKMKFLLGTPKJ-ZLIFDBKOSA-N
XLogP0.73
TPSA132.11 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.49
LogP ≤ 50.73
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Analyze (2S,11S)-11-[[(3S)-3-methylpentanoyl]amino]-12-oxo-N-(2H-triazol-4-ylmethyl)-1,9-diazatricyclo[6.4.1.04,13]trideca-4(13),5,7-triene-2-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2S,11S)-11-[[(3S)-3-methylpentanoyl]amino]-12-oxo-N-(2H-triazol-4-ylmethyl)-1,9-diazatricyclo[6.4.1.04,13]trideca-4(13),5,7-triene-2-carboxamide?
The IUPAC name of (2S,11S)-11-[[(3S)-3-methylpentanoyl]amino]-12-oxo-N-(2H-triazol-4-ylmethyl)-1,9-diazatricyclo[6.4.1.04,13]trideca-4(13),5,7-triene-2-carboxamide (CID 170113946) is (2S,11S)-11-[[(3S)-3-methylpentanoyl]amino]-12-oxo-N-(2H-triazol-4-ylmethyl)-1,9-diazatricyclo[6.4.1.04,13]trideca-4(13),5,7-triene-2-carboxamide.
What is the SMILES notation for (2S,11S)-11-[[(3S)-3-methylpentanoyl]amino]-12-oxo-N-(2H-triazol-4-ylmethyl)-1,9-diazatricyclo[6.4.1.04,13]trideca-4(13),5,7-triene-2-carboxamide?
The canonical SMILES for (2S,11S)-11-[[(3S)-3-methylpentanoyl]amino]-12-oxo-N-(2H-triazol-4-ylmethyl)-1,9-diazatricyclo[6.4.1.04,13]trideca-4(13),5,7-triene-2-carboxamide is CC[C@H](C)CC(=O)N[C@H]1CNc2cccc3c2N(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)-1,9-diazatricyclo[6.4.1.04,13]trideca-4(13),5,7-triene-2-carboxamide?
The InChIKey is CAWKMKFLLGTPKJ-ZLIFDBKOSA-N. The full InChI is InChI=1S/C21H27N7O3/c1-3-12(2)7-18(29)25-16-11-22-15-6-4-5-13-8-17(28(19(13)15)21(16)31)20(30)23-9-14-10-24-27-26-14/h4-6,10,12,16-17,22H,3,7-9,11H2,1-2H3,(H,23,30)(H,25,29)(H,24,26,27)/t12-,16-,17-/m0/s1.
What are the key properties of (2S,11S)-11-[[(3S)-3-methylpentanoyl]amino]-12-oxo-N-(2H-triazol-4-ylmethyl)-1,9-diazatricyclo[6.4.1.04,13]trideca-4(13),5,7-triene-2-carboxamide?
(2S,11S)-11-[[(3S)-3-methylpentanoyl]amino]-12-oxo-N-(2H-triazol-4-ylmethyl)-1,9-diazatricyclo[6.4.1.04,13]trideca-4(13),5,7-triene-2-carboxamide has a molecular weight of 425.49 g/mol, XLogP of 0.73, 7 rotatable bonds, 4 hydrogen bond donors, and 6 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)-1,9-diazatricyclo[6.4.1.04,13]trideca-4(13),5,7-triene-2-carboxamide is sourced from PubChem (CID 170113946), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).