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

C29H33N7O4 — CID 155326009

About (2S,11S)-11-[[(2S)-2-benzamido-4-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-[[(2S)-2-benzamido-4-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 155326009) has the molecular formula C29H33N7O4 and a molecular weight of 543.63 g/mol. Its IUPAC name is (2S,11S)-11-[[(2S)-2-benzamido-4-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-[[(2S)-2-benzamido-4-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: 155326009
• Molecular Formula: C29H33N7O4
• Molecular Weight: 543.63 g/mol
• Exact Mass: 543.26
• IUPAC Name: (2S,11S)-11-[[(2S)-2-benzamido-4-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)C[C@H](NC(=O)c1ccccc1)C(=O)N[C@H]1CCc2cccc3c2N(C1=O)[C@H](C(=O)NCc1cn[nH]n1)C3
• InChI: InChI=1S/C29H33N7O4/c1-17(2)13-23(33-26(37)19-7-4-3-5-8-19)27(38)32-22-12-11-18-9-6-10-20-14-24(36(25(18)20)29(22)40)28(39)30-15-21-16-31-35-34-21/h3-10,16-17,22-24H,11-15H2,1-2H3,(H,30,39)(H,32,38)(H,33,37)(H,31,34,35)/t22-,23-,24-/m0/s1
• InChIKey: KDJWYUKNUOQYFR-HJOGWXRNSA-N
• XLogP: 1.65
• TPSA: 149.18 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	543.63
LogP ≤ 5	1.65
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of (2S,11S)-11-[[(2S)-2-benzamido-4-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-[[(2S)-2-benzamido-4-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 155326009) is (2S,11S)-11-[[(2S)-2-benzamido-4-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-[[(2S)-2-benzamido-4-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-[[(2S)-2-benzamido-4-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)C[C@H](NC(=O)c1ccccc1)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-benzamido-4-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 KDJWYUKNUOQYFR-HJOGWXRNSA-N. The full InChI is InChI=1S/C29H33N7O4/c1-17(2)13-23(33-26(37)19-7-4-3-5-8-19)27(38)32-22-12-11-18-9-6-10-20-14-24(36(25(18)20)29(22)40)28(39)30-15-21-16-31-35-34-21/h3-10,16-17,22-24H,11-15H2,1-2H3,(H,30,39)(H,32,38)(H,33,37)(H,31,34,35)/t22-,23-,24-/m0/s1.

What are the key properties of (2S,11S)-11-[[(2S)-2-benzamido-4-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-[[(2S)-2-benzamido-4-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 543.63 g/mol, XLogP of 1.65, 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-benzamido-4-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 155326009), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).