(2S,11S)-11-[[(2S,3S)-2-[[2-(2-fluoroethoxy)acetyl]amino]-3-methylpentanoyl]amino]-12-oxo-N-(2H-triazol-4-ylmethyl)-1,9-diazatricyclo[6.4.1.04,13]trideca-4(13),5,7-triene-2-carboxamide

C25H33FN8O5 — CID 155326181

IUPAC(2S,11S)-11-[[(2S,3S)-2-[[2-(2-fluoroethoxy)acetyl]amino]-3-methylpentanoyl]amino]-12-oxo-N-(2H-triazol-4-ylmethyl)-1,9-diazatricyclo[6.4.1.04,13]trideca-4(13),5,7-triene-2-carboxamide
SMILESCC[C@H](C)[C@H](NC(=O)COCCF)C(=O)N[C@H]1CNc2cccc3c2N(C1=O)[C@H](C(=O)NCc1cn[nH]n1)C3
InChIInChI=1S/C25H33FN8O5/c1-3-14(2)21(31-20(35)13-39-8-7-26)24(37)30-18-12-27-17-6-4-5-15-9-19(34(22(15)17)25(18)38)23(36)28-10-16-11-29-33-32-16/h4-6,11,14,18-19,21,27H,3,7-10,12-13H2,1-2H3,(H,28,36)(H,30,37)(H,31,35)(H,29,32,33)/t14-,18-,19-,21-/m0/s1
InChIKeyGXKIQCNQYVLLPB-KKTRPPJXSA-N
MW544.59 g/mol
LogP-0.19
Rot. Bonds12

About (2S,11S)-11-[[(2S,3S)-2-[[2-(2-fluoroethoxy)acetyl]amino]-3-methylpentanoyl]amino]-12-oxo-N-(2H-triazol-4-ylmethyl)-1,9-diazatricyclo[6.4.1.04,13]trideca-4(13),5,7-triene-2-carboxamide

(2S,11S)-11-[[(2S,3S)-2-[[2-(2-fluoroethoxy)acetyl]amino]-3-methylpentanoyl]amino]-12-oxo-N-(2H-triazol-4-ylmethyl)-1,9-diazatricyclo[6.4.1.04,13]trideca-4(13),5,7-triene-2-carboxamide (PubChem CID 155326181) has the molecular formula C25H33FN8O5 and a molecular weight of 544.59 g/mol. Its IUPAC name is (2S,11S)-11-[[(2S,3S)-2-[[2-(2-fluoroethoxy)acetyl]amino]-3-methylpentanoyl]amino]-12-oxo-N-(2H-triazol-4-ylmethyl)-1,9-diazatricyclo[6.4.1.04,13]trideca-4(13),5,7-triene-2-carboxamide.

Molecular Properties

Compound Name(2S,11S)-11-[[(2S,3S)-2-[[2-(2-fluoroethoxy)acetyl]amino]-3-methylpentanoyl]amino]-12-oxo-N-(2H-triazol-4-ylmethyl)-1,9-diazatricyclo[6.4.1.04,13]trideca-4(13),5,7-triene-2-carboxamide
PubChem CID155326181
Molecular FormulaC25H33FN8O5
Molecular Weight544.59 g/mol
Exact Mass544.26
IUPAC Name(2S,11S)-11-[[(2S,3S)-2-[[2-(2-fluoroethoxy)acetyl]amino]-3-methylpentanoyl]amino]-12-oxo-N-(2H-triazol-4-ylmethyl)-1,9-diazatricyclo[6.4.1.04,13]trideca-4(13),5,7-triene-2-carboxamide
SMILESCC[C@H](C)[C@H](NC(=O)COCCF)C(=O)N[C@H]1CNc2cccc3c2N(C1=O)[C@H](C(=O)NCc1cn[nH]n1)C3
InChIInChI=1S/C25H33FN8O5/c1-3-14(2)21(31-20(35)13-39-8-7-26)24(37)30-18-12-27-17-6-4-5-15-9-19(34(22(15)17)25(18)38)23(36)28-10-16-11-29-33-32-16/h4-6,11,14,18-19,21,27H,3,7-10,12-13H2,1-2H3,(H,28,36)(H,30,37)(H,31,35)(H,29,32,33)/t14-,18-,19-,21-/m0/s1
InChIKeyGXKIQCNQYVLLPB-KKTRPPJXSA-N
XLogP-0.19
TPSA170.44 Ų
H-Bond Donors5
H-Bond Acceptors8
Rotatable Bonds12
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500544.59
LogP ≤ 5-0.19
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze (2S,11S)-11-[[(2S,3S)-2-[[2-(2-fluoroethoxy)acetyl]amino]-3-methylpentanoyl]amino]-12-oxo-N-(2H-triazol-4-ylmethyl)-1,9-diazatricyclo[6.4.1.04,13]trideca-4(13),5,7-triene-2-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2S,11S)-11-[[(2S,3S)-2-[[2-(2-fluoroethoxy)acetyl]amino]-3-methylpentanoyl]amino]-12-oxo-N-(2H-triazol-4-ylmethyl)-1,9-diazatricyclo[6.4.1.04,13]trideca-4(13),5,7-triene-2-carboxamide?
The IUPAC name of (2S,11S)-11-[[(2S,3S)-2-[[2-(2-fluoroethoxy)acetyl]amino]-3-methylpentanoyl]amino]-12-oxo-N-(2H-triazol-4-ylmethyl)-1,9-diazatricyclo[6.4.1.04,13]trideca-4(13),5,7-triene-2-carboxamide (CID 155326181) is (2S,11S)-11-[[(2S,3S)-2-[[2-(2-fluoroethoxy)acetyl]amino]-3-methylpentanoyl]amino]-12-oxo-N-(2H-triazol-4-ylmethyl)-1,9-diazatricyclo[6.4.1.04,13]trideca-4(13),5,7-triene-2-carboxamide.
What is the SMILES notation for (2S,11S)-11-[[(2S,3S)-2-[[2-(2-fluoroethoxy)acetyl]amino]-3-methylpentanoyl]amino]-12-oxo-N-(2H-triazol-4-ylmethyl)-1,9-diazatricyclo[6.4.1.04,13]trideca-4(13),5,7-triene-2-carboxamide?
The canonical SMILES for (2S,11S)-11-[[(2S,3S)-2-[[2-(2-fluoroethoxy)acetyl]amino]-3-methylpentanoyl]amino]-12-oxo-N-(2H-triazol-4-ylmethyl)-1,9-diazatricyclo[6.4.1.04,13]trideca-4(13),5,7-triene-2-carboxamide is CC[C@H](C)[C@H](NC(=O)COCCF)C(=O)N[C@H]1CNc2cccc3c2N(C1=O)[C@H](C(=O)NCc1cn[nH]n1)C3.
What is the InChIKey of (2S,11S)-11-[[(2S,3S)-2-[[2-(2-fluoroethoxy)acetyl]amino]-3-methylpentanoyl]amino]-12-oxo-N-(2H-triazol-4-ylmethyl)-1,9-diazatricyclo[6.4.1.04,13]trideca-4(13),5,7-triene-2-carboxamide?
The InChIKey is GXKIQCNQYVLLPB-KKTRPPJXSA-N. The full InChI is InChI=1S/C25H33FN8O5/c1-3-14(2)21(31-20(35)13-39-8-7-26)24(37)30-18-12-27-17-6-4-5-15-9-19(34(22(15)17)25(18)38)23(36)28-10-16-11-29-33-32-16/h4-6,11,14,18-19,21,27H,3,7-10,12-13H2,1-2H3,(H,28,36)(H,30,37)(H,31,35)(H,29,32,33)/t14-,18-,19-,21-/m0/s1.
What are the key properties of (2S,11S)-11-[[(2S,3S)-2-[[2-(2-fluoroethoxy)acetyl]amino]-3-methylpentanoyl]amino]-12-oxo-N-(2H-triazol-4-ylmethyl)-1,9-diazatricyclo[6.4.1.04,13]trideca-4(13),5,7-triene-2-carboxamide?
(2S,11S)-11-[[(2S,3S)-2-[[2-(2-fluoroethoxy)acetyl]amino]-3-methylpentanoyl]amino]-12-oxo-N-(2H-triazol-4-ylmethyl)-1,9-diazatricyclo[6.4.1.04,13]trideca-4(13),5,7-triene-2-carboxamide has a molecular weight of 544.59 g/mol, XLogP of -0.19, 12 rotatable bonds, 5 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,11S)-11-[[(2S,3S)-2-[[2-(2-fluoroethoxy)acetyl]amino]-3-methylpentanoyl]amino]-12-oxo-N-(2H-triazol-4-ylmethyl)-1,9-diazatricyclo[6.4.1.04,13]trideca-4(13),5,7-triene-2-carboxamide is sourced from PubChem (CID 155326181), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).