11-[[(2S,3S)-2-[[2-(2-fluoroethoxy)acetyl]-methylamino]-3-methylpentanoyl]amino]-12-oxo-N-(1H-pyrazol-5-ylmethyl)-1-azatricyclo[6.4.1.04,13]trideca-4,6,8(13)-triene-2-carboxamide

C28H37FN6O5 — CID 170254276

IUPAC11-[[(2S,3S)-2-[[2-(2-fluoroethoxy)acetyl]-methylamino]-3-methylpentanoyl]amino]-12-oxo-N-(1H-pyrazol-5-ylmethyl)-1-azatricyclo[6.4.1.04,13]trideca-4,6,8(13)-triene-2-carboxamide
SMILESCC[C@H](C)[C@@H](C(=O)NC1CCc2cccc3c2N(C1=O)C(C(=O)NCc1ccn[nH]1)C3)N(C)C(=O)COCCF
InChIInChI=1S/C28H37FN6O5/c1-4-17(2)24(34(3)23(36)16-40-13-11-29)27(38)32-21-9-8-18-6-5-7-19-14-22(35(25(18)19)28(21)39)26(37)30-15-20-10-12-31-33-20/h5-7,10,12,17,21-22,24H,4,8-9,11,13-16H2,1-3H3,(H,30,37)(H,31,33)(H,32,38)/t17-,21?,22?,24-/m0/s1
InChIKeyGJKIEZKJGJVKBS-ZADCMUIHSA-N
MW556.64 g/mol
LogP1.27
Rot. Bonds12

About 11-[[(2S,3S)-2-[[2-(2-fluoroethoxy)acetyl]-methylamino]-3-methylpentanoyl]amino]-12-oxo-N-(1H-pyrazol-5-ylmethyl)-1-azatricyclo[6.4.1.04,13]trideca-4,6,8(13)-triene-2-carboxamide

11-[[(2S,3S)-2-[[2-(2-fluoroethoxy)acetyl]-methylamino]-3-methylpentanoyl]amino]-12-oxo-N-(1H-pyrazol-5-ylmethyl)-1-azatricyclo[6.4.1.04,13]trideca-4,6,8(13)-triene-2-carboxamide (PubChem CID 170254276) has the molecular formula C28H37FN6O5 and a molecular weight of 556.64 g/mol. Its IUPAC name is 11-[[(2S,3S)-2-[[2-(2-fluoroethoxy)acetyl]-methylamino]-3-methylpentanoyl]amino]-12-oxo-N-(1H-pyrazol-5-ylmethyl)-1-azatricyclo[6.4.1.04,13]trideca-4,6,8(13)-triene-2-carboxamide.

Molecular Properties

Compound Name11-[[(2S,3S)-2-[[2-(2-fluoroethoxy)acetyl]-methylamino]-3-methylpentanoyl]amino]-12-oxo-N-(1H-pyrazol-5-ylmethyl)-1-azatricyclo[6.4.1.04,13]trideca-4,6,8(13)-triene-2-carboxamide
PubChem CID170254276
Molecular FormulaC28H37FN6O5
Molecular Weight556.64 g/mol
Exact Mass556.28
IUPAC Name11-[[(2S,3S)-2-[[2-(2-fluoroethoxy)acetyl]-methylamino]-3-methylpentanoyl]amino]-12-oxo-N-(1H-pyrazol-5-ylmethyl)-1-azatricyclo[6.4.1.04,13]trideca-4,6,8(13)-triene-2-carboxamide
SMILESCC[C@H](C)[C@@H](C(=O)NC1CCc2cccc3c2N(C1=O)C(C(=O)NCc1ccn[nH]1)C3)N(C)C(=O)COCCF
InChIInChI=1S/C28H37FN6O5/c1-4-17(2)24(34(3)23(36)16-40-13-11-29)27(38)32-21-9-8-18-6-5-7-19-14-22(35(25(18)19)28(21)39)26(37)30-15-20-10-12-31-33-20/h5-7,10,12,17,21-22,24H,4,8-9,11,13-16H2,1-3H3,(H,30,37)(H,31,33)(H,32,38)/t17-,21?,22?,24-/m0/s1
InChIKeyGJKIEZKJGJVKBS-ZADCMUIHSA-N
XLogP1.27
TPSA136.73 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500556.64
LogP ≤ 51.27
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 11-[[(2S,3S)-2-[[2-(2-fluoroethoxy)acetyl]-methylamino]-3-methylpentanoyl]amino]-12-oxo-N-(1H-pyrazol-5-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 11-[[(2S,3S)-2-[[2-(2-fluoroethoxy)acetyl]-methylamino]-3-methylpentanoyl]amino]-12-oxo-N-(1H-pyrazol-5-ylmethyl)-1-azatricyclo[6.4.1.04,13]trideca-4,6,8(13)-triene-2-carboxamide?
The IUPAC name of 11-[[(2S,3S)-2-[[2-(2-fluoroethoxy)acetyl]-methylamino]-3-methylpentanoyl]amino]-12-oxo-N-(1H-pyrazol-5-ylmethyl)-1-azatricyclo[6.4.1.04,13]trideca-4,6,8(13)-triene-2-carboxamide (CID 170254276) is 11-[[(2S,3S)-2-[[2-(2-fluoroethoxy)acetyl]-methylamino]-3-methylpentanoyl]amino]-12-oxo-N-(1H-pyrazol-5-ylmethyl)-1-azatricyclo[6.4.1.04,13]trideca-4,6,8(13)-triene-2-carboxamide.
What is the SMILES notation for 11-[[(2S,3S)-2-[[2-(2-fluoroethoxy)acetyl]-methylamino]-3-methylpentanoyl]amino]-12-oxo-N-(1H-pyrazol-5-ylmethyl)-1-azatricyclo[6.4.1.04,13]trideca-4,6,8(13)-triene-2-carboxamide?
The canonical SMILES for 11-[[(2S,3S)-2-[[2-(2-fluoroethoxy)acetyl]-methylamino]-3-methylpentanoyl]amino]-12-oxo-N-(1H-pyrazol-5-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)NC1CCc2cccc3c2N(C1=O)C(C(=O)NCc1ccn[nH]1)C3)N(C)C(=O)COCCF.
What is the InChIKey of 11-[[(2S,3S)-2-[[2-(2-fluoroethoxy)acetyl]-methylamino]-3-methylpentanoyl]amino]-12-oxo-N-(1H-pyrazol-5-ylmethyl)-1-azatricyclo[6.4.1.04,13]trideca-4,6,8(13)-triene-2-carboxamide?
The InChIKey is GJKIEZKJGJVKBS-ZADCMUIHSA-N. The full InChI is InChI=1S/C28H37FN6O5/c1-4-17(2)24(34(3)23(36)16-40-13-11-29)27(38)32-21-9-8-18-6-5-7-19-14-22(35(25(18)19)28(21)39)26(37)30-15-20-10-12-31-33-20/h5-7,10,12,17,21-22,24H,4,8-9,11,13-16H2,1-3H3,(H,30,37)(H,31,33)(H,32,38)/t17-,21?,22?,24-/m0/s1.
What are the key properties of 11-[[(2S,3S)-2-[[2-(2-fluoroethoxy)acetyl]-methylamino]-3-methylpentanoyl]amino]-12-oxo-N-(1H-pyrazol-5-ylmethyl)-1-azatricyclo[6.4.1.04,13]trideca-4,6,8(13)-triene-2-carboxamide?
11-[[(2S,3S)-2-[[2-(2-fluoroethoxy)acetyl]-methylamino]-3-methylpentanoyl]amino]-12-oxo-N-(1H-pyrazol-5-ylmethyl)-1-azatricyclo[6.4.1.04,13]trideca-4,6,8(13)-triene-2-carboxamide has a molecular weight of 556.64 g/mol, XLogP of 1.27, 12 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 11-[[(2S,3S)-2-[[2-(2-fluoroethoxy)acetyl]-methylamino]-3-methylpentanoyl]amino]-12-oxo-N-(1H-pyrazol-5-ylmethyl)-1-azatricyclo[6.4.1.04,13]trideca-4,6,8(13)-triene-2-carboxamide is sourced from PubChem (CID 170254276), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).