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

C25H33N7O4 — CID 155326026

IUPAC(2S,11S)-11-[[(2S)-2-acetamido-3-ethylpentanoyl]amino]-12-oxo-N-(2H-triazol-4-ylmethyl)-1-azatricyclo[6.4.1.04,13]trideca-4,6,8(13)-triene-2-carboxamide
SMILESCCC(CC)[C@H](NC(C)=O)C(=O)N[C@H]1CCc2cccc3c2N(C1=O)[C@H](C(=O)NCc1cn[nH]n1)C3
InChIInChI=1S/C25H33N7O4/c1-4-15(5-2)21(28-14(3)33)24(35)29-19-10-9-16-7-6-8-17-11-20(32(22(16)17)25(19)36)23(34)26-12-18-13-27-31-30-18/h6-8,13,15,19-21H,4-5,9-12H2,1-3H3,(H,26,34)(H,28,33)(H,29,35)(H,27,30,31)/t19-,20-,21-/m0/s1
InChIKeyGMDCHORAFAAORL-ACRUOGEOSA-N
MW495.58 g/mol
LogP0.75
Rot. Bonds9

About (2S,11S)-11-[[(2S)-2-acetamido-3-ethylpentanoyl]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-ethylpentanoyl]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 155326026) has the molecular formula C25H33N7O4 and a molecular weight of 495.58 g/mol. Its IUPAC name is (2S,11S)-11-[[(2S)-2-acetamido-3-ethylpentanoyl]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-ethylpentanoyl]amino]-12-oxo-N-(2H-triazol-4-ylmethyl)-1-azatricyclo[6.4.1.04,13]trideca-4,6,8(13)-triene-2-carboxamide
PubChem CID155326026
Molecular FormulaC25H33N7O4
Molecular Weight495.58 g/mol
Exact Mass495.26
IUPAC Name(2S,11S)-11-[[(2S)-2-acetamido-3-ethylpentanoyl]amino]-12-oxo-N-(2H-triazol-4-ylmethyl)-1-azatricyclo[6.4.1.04,13]trideca-4,6,8(13)-triene-2-carboxamide
SMILESCCC(CC)[C@H](NC(C)=O)C(=O)N[C@H]1CCc2cccc3c2N(C1=O)[C@H](C(=O)NCc1cn[nH]n1)C3
InChIInChI=1S/C25H33N7O4/c1-4-15(5-2)21(28-14(3)33)24(35)29-19-10-9-16-7-6-8-17-11-20(32(22(16)17)25(19)36)23(34)26-12-18-13-27-31-30-18/h6-8,13,15,19-21H,4-5,9-12H2,1-3H3,(H,26,34)(H,28,33)(H,29,35)(H,27,30,31)/t19-,20-,21-/m0/s1
InChIKeyGMDCHORAFAAORL-ACRUOGEOSA-N
XLogP0.75
TPSA149.18 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500495.58
LogP ≤ 50.75
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Analyze (2S,11S)-11-[[(2S)-2-acetamido-3-ethylpentanoyl]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-ethylpentanoyl]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-ethylpentanoyl]amino]-12-oxo-N-(2H-triazol-4-ylmethyl)-1-azatricyclo[6.4.1.04,13]trideca-4,6,8(13)-triene-2-carboxamide (CID 155326026) is (2S,11S)-11-[[(2S)-2-acetamido-3-ethylpentanoyl]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-ethylpentanoyl]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-ethylpentanoyl]amino]-12-oxo-N-(2H-triazol-4-ylmethyl)-1-azatricyclo[6.4.1.04,13]trideca-4,6,8(13)-triene-2-carboxamide is CCC(CC)[C@H](NC(C)=O)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-ethylpentanoyl]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 GMDCHORAFAAORL-ACRUOGEOSA-N. The full InChI is InChI=1S/C25H33N7O4/c1-4-15(5-2)21(28-14(3)33)24(35)29-19-10-9-16-7-6-8-17-11-20(32(22(16)17)25(19)36)23(34)26-12-18-13-27-31-30-18/h6-8,13,15,19-21H,4-5,9-12H2,1-3H3,(H,26,34)(H,28,33)(H,29,35)(H,27,30,31)/t19-,20-,21-/m0/s1.
What are the key properties of (2S,11S)-11-[[(2S)-2-acetamido-3-ethylpentanoyl]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-ethylpentanoyl]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 495.58 g/mol, XLogP of 0.75, 9 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-ethylpentanoyl]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 155326026), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).