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

C23H29N7O4 — CID 155326096

IUPAC(2S,11S)-11-[[(2S)-2-acetamido-3-methylbutanoyl]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](C(=O)N[C@H]1CCc2cccc3c2N(C1=O)[C@H](C(=O)NCc1cn[nH]n1)C3)C(C)C
InChIInChI=1S/C23H29N7O4/c1-12(2)19(26-13(3)31)22(33)27-17-8-7-14-5-4-6-15-9-18(30(20(14)15)23(17)34)21(32)24-10-16-11-25-29-28-16/h4-6,11-12,17-19H,7-10H2,1-3H3,(H,24,32)(H,26,31)(H,27,33)(H,25,28,29)/t17-,18-,19-/m0/s1
InChIKeyHVHQILWFBGXTME-FHWLQOOXSA-N
MW467.53 g/mol
LogP-0.03
Rot. Bonds7

About (2S,11S)-11-[[(2S)-2-acetamido-3-methylbutanoyl]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-methylbutanoyl]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 155326096) has the molecular formula C23H29N7O4 and a molecular weight of 467.53 g/mol. Its IUPAC name is (2S,11S)-11-[[(2S)-2-acetamido-3-methylbutanoyl]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-methylbutanoyl]amino]-12-oxo-N-(2H-triazol-4-ylmethyl)-1-azatricyclo[6.4.1.04,13]trideca-4,6,8(13)-triene-2-carboxamide
PubChem CID155326096
Molecular FormulaC23H29N7O4
Molecular Weight467.53 g/mol
Exact Mass467.23
IUPAC Name(2S,11S)-11-[[(2S)-2-acetamido-3-methylbutanoyl]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](C(=O)N[C@H]1CCc2cccc3c2N(C1=O)[C@H](C(=O)NCc1cn[nH]n1)C3)C(C)C
InChIInChI=1S/C23H29N7O4/c1-12(2)19(26-13(3)31)22(33)27-17-8-7-14-5-4-6-15-9-18(30(20(14)15)23(17)34)21(32)24-10-16-11-25-29-28-16/h4-6,11-12,17-19H,7-10H2,1-3H3,(H,24,32)(H,26,31)(H,27,33)(H,25,28,29)/t17-,18-,19-/m0/s1
InChIKeyHVHQILWFBGXTME-FHWLQOOXSA-N
XLogP-0.03
TPSA149.18 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500467.53
LogP ≤ 5-0.03
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Analyze (2S,11S)-11-[[(2S)-2-acetamido-3-methylbutanoyl]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-methylbutanoyl]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-methylbutanoyl]amino]-12-oxo-N-(2H-triazol-4-ylmethyl)-1-azatricyclo[6.4.1.04,13]trideca-4,6,8(13)-triene-2-carboxamide (CID 155326096) is (2S,11S)-11-[[(2S)-2-acetamido-3-methylbutanoyl]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-methylbutanoyl]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-methylbutanoyl]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](C(=O)N[C@H]1CCc2cccc3c2N(C1=O)[C@H](C(=O)NCc1cn[nH]n1)C3)C(C)C.
What is the InChIKey of (2S,11S)-11-[[(2S)-2-acetamido-3-methylbutanoyl]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 HVHQILWFBGXTME-FHWLQOOXSA-N. The full InChI is InChI=1S/C23H29N7O4/c1-12(2)19(26-13(3)31)22(33)27-17-8-7-14-5-4-6-15-9-18(30(20(14)15)23(17)34)21(32)24-10-16-11-25-29-28-16/h4-6,11-12,17-19H,7-10H2,1-3H3,(H,24,32)(H,26,31)(H,27,33)(H,25,28,29)/t17-,18-,19-/m0/s1.
What are the key properties of (2S,11S)-11-[[(2S)-2-acetamido-3-methylbutanoyl]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-methylbutanoyl]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 467.53 g/mol, XLogP of -0.03, 7 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-methylbutanoyl]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 155326096), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).