(2S,11S)-11-[[(2S,3S)-2-[[2-(1-benzothiophen-3-yl)acetyl]-[2-(2-fluoroethoxy)ethyl]amino]-3-methylpentanoyl]amino]-12-oxo-N-(2H-triazol-4-ylmethyl)-1-azatricyclo[6.4.1.04,13]trideca-4,6,8(13)-triene-2-carboxamide

C36H42FN7O5S — CID 154682458

About (2S,11S)-11-[[(2S,3S)-2-[[2-(1-benzothiophen-3-yl)acetyl]-[2-(2-fluoroethoxy)ethyl]amino]-3-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,3S)-2-[[2-(1-benzothiophen-3-yl)acetyl]-[2-(2-fluoroethoxy)ethyl]amino]-3-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 154682458) has the molecular formula C36H42FN7O5S and a molecular weight of 703.84 g/mol. Its IUPAC name is (2S,11S)-11-[[(2S,3S)-2-[[2-(1-benzothiophen-3-yl)acetyl]-[2-(2-fluoroethoxy)ethyl]amino]-3-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,3S)-2-[[2-(1-benzothiophen-3-yl)acetyl]-[2-(2-fluoroethoxy)ethyl]amino]-3-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: 154682458
• Molecular Formula: C36H42FN7O5S
• Molecular Weight: 703.84 g/mol
• Exact Mass: 703.30
• IUPAC Name: (2S,11S)-11-[[(2S,3S)-2-[[2-(1-benzothiophen-3-yl)acetyl]-[2-(2-fluoroethoxy)ethyl]amino]-3-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@H](C)[C@@H](C(=O)N[C@H]1CCc2cccc3c2N(C1=O)[C@H](C(=O)NCc1cn[nH]n1)C3)N(CCOCCF)C(=O)Cc1csc2ccccc12
• InChI: InChI=1S/C36H42FN7O5S/c1-3-22(2)32(43(14-16-49-15-13-37)31(45)18-25-21-50-30-10-5-4-9-27(25)30)35(47)40-28-12-11-23-7-6-8-24-17-29(44(33(23)24)36(28)48)34(46)38-19-26-20-39-42-41-26/h4-10,20-22,28-29,32H,3,11-19H2,1-2H3,(H,38,46)(H,40,47)(H,39,41,42)/t22-,28-,29-,32-/m0/s1
• InChIKey: CBLXKDLBPDQLKN-UYUUSHKBSA-N
• XLogP: 3.50
• TPSA: 149.62 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 15
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	703.84
LogP ≤ 5	3.50
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2S,11S)-11-[[(2S,3S)-2-[[2-(1-benzothiophen-3-yl)acetyl]-[2-(2-fluoroethoxy)ethyl]amino]-3-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,3S)-2-[[2-(1-benzothiophen-3-yl)acetyl]-[2-(2-fluoroethoxy)ethyl]amino]-3-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 154682458) is (2S,11S)-11-[[(2S,3S)-2-[[2-(1-benzothiophen-3-yl)acetyl]-[2-(2-fluoroethoxy)ethyl]amino]-3-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,3S)-2-[[2-(1-benzothiophen-3-yl)acetyl]-[2-(2-fluoroethoxy)ethyl]amino]-3-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,3S)-2-[[2-(1-benzothiophen-3-yl)acetyl]-[2-(2-fluoroethoxy)ethyl]amino]-3-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@H](C)[C@@H](C(=O)N[C@H]1CCc2cccc3c2N(C1=O)[C@H](C(=O)NCc1cn[nH]n1)C3)N(CCOCCF)C(=O)Cc1csc2ccccc12.

What is the InChIKey of (2S,11S)-11-[[(2S,3S)-2-[[2-(1-benzothiophen-3-yl)acetyl]-[2-(2-fluoroethoxy)ethyl]amino]-3-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 CBLXKDLBPDQLKN-UYUUSHKBSA-N. The full InChI is InChI=1S/C36H42FN7O5S/c1-3-22(2)32(43(14-16-49-15-13-37)31(45)18-25-21-50-30-10-5-4-9-27(25)30)35(47)40-28-12-11-23-7-6-8-24-17-29(44(33(23)24)36(28)48)34(46)38-19-26-20-39-42-41-26/h4-10,20-22,28-29,32H,3,11-19H2,1-2H3,(H,38,46)(H,40,47)(H,39,41,42)/t22-,28-,29-,32-/m0/s1.

What are the key properties of (2S,11S)-11-[[(2S,3S)-2-[[2-(1-benzothiophen-3-yl)acetyl]-[2-(2-fluoroethoxy)ethyl]amino]-3-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,3S)-2-[[2-(1-benzothiophen-3-yl)acetyl]-[2-(2-fluoroethoxy)ethyl]amino]-3-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 703.84 g/mol, XLogP of 3.50, 15 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (2S,11S)-11-[[(2S,3S)-2-[[2-(1-benzothiophen-3-yl)acetyl]-[2-(2-fluoroethoxy)ethyl]amino]-3-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 154682458), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).