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

C26H27N7O5 — CID 155326158

About (2S,11S)-11-[[(2S)-2-benzamido-3-hydroxypropanoyl]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-3-hydroxypropanoyl]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 155326158) has the molecular formula C26H27N7O5 and a molecular weight of 517.55 g/mol. Its IUPAC name is (2S,11S)-11-[[(2S)-2-benzamido-3-hydroxypropanoyl]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-3-hydroxypropanoyl]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: 155326158
• Molecular Formula: C26H27N7O5
• Molecular Weight: 517.55 g/mol
• Exact Mass: 517.21
• IUPAC Name: (2S,11S)-11-[[(2S)-2-benzamido-3-hydroxypropanoyl]amino]-12-oxo-N-(2H-triazol-4-ylmethyl)-1-azatricyclo[6.4.1.04,13]trideca-4,6,8(13)-triene-2-carboxamide
• SMILES: O=C(N[C@@H](CO)C(=O)N[C@H]1CCc2cccc3c2N(C1=O)[C@H](C(=O)NCc1cn[nH]n1)C3)c1ccccc1
• InChI: InChI=1S/C26H27N7O5/c34-14-20(30-23(35)16-5-2-1-3-6-16)24(36)29-19-10-9-15-7-4-8-17-11-21(33(22(15)17)26(19)38)25(37)27-12-18-13-28-32-31-18/h1-8,13,19-21,34H,9-12,14H2,(H,27,37)(H,29,36)(H,30,35)(H,28,31,32)/t19-,20-,21-/m0/s1
• InChIKey: NSQNWMZPWBDKTO-ACRUOGEOSA-N
• XLogP: -0.40
• TPSA: 169.41 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	517.55
LogP ≤ 5	-0.40
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of (2S,11S)-11-[[(2S)-2-benzamido-3-hydroxypropanoyl]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-3-hydroxypropanoyl]amino]-12-oxo-N-(2H-triazol-4-ylmethyl)-1-azatricyclo[6.4.1.04,13]trideca-4,6,8(13)-triene-2-carboxamide (CID 155326158) is (2S,11S)-11-[[(2S)-2-benzamido-3-hydroxypropanoyl]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-3-hydroxypropanoyl]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-3-hydroxypropanoyl]amino]-12-oxo-N-(2H-triazol-4-ylmethyl)-1-azatricyclo[6.4.1.04,13]trideca-4,6,8(13)-triene-2-carboxamide is O=C(N[C@@H](CO)C(=O)N[C@H]1CCc2cccc3c2N(C1=O)[C@H](C(=O)NCc1cn[nH]n1)C3)c1ccccc1.

What is the InChIKey of (2S,11S)-11-[[(2S)-2-benzamido-3-hydroxypropanoyl]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 NSQNWMZPWBDKTO-ACRUOGEOSA-N. The full InChI is InChI=1S/C26H27N7O5/c34-14-20(30-23(35)16-5-2-1-3-6-16)24(36)29-19-10-9-15-7-4-8-17-11-21(33(22(15)17)26(19)38)25(37)27-12-18-13-28-32-31-18/h1-8,13,19-21,34H,9-12,14H2,(H,27,37)(H,29,36)(H,30,35)(H,28,31,32)/t19-,20-,21-/m0/s1.

What are the key properties of (2S,11S)-11-[[(2S)-2-benzamido-3-hydroxypropanoyl]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-3-hydroxypropanoyl]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 517.55 g/mol, XLogP of -0.40, 8 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (2S,11S)-11-[[(2S)-2-benzamido-3-hydroxypropanoyl]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 155326158), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).