(2S,11S)-11-[[(2S)-2-[[2-(2-fluoroethoxy)acetyl]amino]-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

C25H32FN7O5 — CID 155326098

IUPAC(2S,11S)-11-[[(2S)-2-[[2-(2-fluoroethoxy)acetyl]amino]-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(C)[C@H](NC(=O)COCCF)C(=O)N[C@H]1CCc2cccc3c2N(C1=O)[C@H](C(=O)NCc1cn[nH]n1)C3
InChIInChI=1S/C25H32FN7O5/c1-14(2)21(30-20(34)13-38-9-8-26)24(36)29-18-7-6-15-4-3-5-16-10-19(33(22(15)16)25(18)37)23(35)27-11-17-12-28-32-31-17/h3-5,12,14,18-19,21H,6-11,13H2,1-2H3,(H,27,35)(H,29,36)(H,30,34)(H,28,31,32)/t18-,19-,21-/m0/s1
InChIKeyRYHBCBZYXJMLGX-ZJOUEHCJSA-N
MW529.57 g/mol
LogP-0.06
Rot. Bonds11

About (2S,11S)-11-[[(2S)-2-[[2-(2-fluoroethoxy)acetyl]amino]-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-[[2-(2-fluoroethoxy)acetyl]amino]-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 155326098) has the molecular formula C25H32FN7O5 and a molecular weight of 529.57 g/mol. Its IUPAC name is (2S,11S)-11-[[(2S)-2-[[2-(2-fluoroethoxy)acetyl]amino]-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-[[2-(2-fluoroethoxy)acetyl]amino]-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 CID155326098
Molecular FormulaC25H32FN7O5
Molecular Weight529.57 g/mol
Exact Mass529.24
IUPAC Name(2S,11S)-11-[[(2S)-2-[[2-(2-fluoroethoxy)acetyl]amino]-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(C)[C@H](NC(=O)COCCF)C(=O)N[C@H]1CCc2cccc3c2N(C1=O)[C@H](C(=O)NCc1cn[nH]n1)C3
InChIInChI=1S/C25H32FN7O5/c1-14(2)21(30-20(34)13-38-9-8-26)24(36)29-18-7-6-15-4-3-5-16-10-19(33(22(15)16)25(18)37)23(35)27-11-17-12-28-32-31-17/h3-5,12,14,18-19,21H,6-11,13H2,1-2H3,(H,27,35)(H,29,36)(H,30,34)(H,28,31,32)/t18-,19-,21-/m0/s1
InChIKeyRYHBCBZYXJMLGX-ZJOUEHCJSA-N
XLogP-0.06
TPSA158.41 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500529.57
LogP ≤ 5-0.06
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze (2S,11S)-11-[[(2S)-2-[[2-(2-fluoroethoxy)acetyl]amino]-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-[[2-(2-fluoroethoxy)acetyl]amino]-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-[[2-(2-fluoroethoxy)acetyl]amino]-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 155326098) is (2S,11S)-11-[[(2S)-2-[[2-(2-fluoroethoxy)acetyl]amino]-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-[[2-(2-fluoroethoxy)acetyl]amino]-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-[[2-(2-fluoroethoxy)acetyl]amino]-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(C)[C@H](NC(=O)COCCF)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-[[2-(2-fluoroethoxy)acetyl]amino]-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 RYHBCBZYXJMLGX-ZJOUEHCJSA-N. The full InChI is InChI=1S/C25H32FN7O5/c1-14(2)21(30-20(34)13-38-9-8-26)24(36)29-18-7-6-15-4-3-5-16-10-19(33(22(15)16)25(18)37)23(35)27-11-17-12-28-32-31-17/h3-5,12,14,18-19,21H,6-11,13H2,1-2H3,(H,27,35)(H,29,36)(H,30,34)(H,28,31,32)/t18-,19-,21-/m0/s1.
What are the key properties of (2S,11S)-11-[[(2S)-2-[[2-(2-fluoroethoxy)acetyl]amino]-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-[[2-(2-fluoroethoxy)acetyl]amino]-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 529.57 g/mol, XLogP of -0.06, 11 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,11S)-11-[[(2S)-2-[[2-(2-fluoroethoxy)acetyl]amino]-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 155326098), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).