(2S,11S)-11-[[(2S,3S)-2-[ethyl-[2-(2-fluoroethoxy)acetyl]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

C28H38FN7O5 — CID 154682428

IUPAC(2S,11S)-11-[[(2S,3S)-2-[ethyl-[2-(2-fluoroethoxy)acetyl]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
SMILESCC[C@H](C)[C@@H](C(=O)N[C@H]1CCc2cccc3c2N(C1=O)[C@H](C(=O)NCc1cn[nH]n1)C3)N(CC)C(=O)COCCF
InChIInChI=1S/C28H38FN7O5/c1-4-17(3)24(35(5-2)23(37)16-41-12-11-29)27(39)32-21-10-9-18-7-6-8-19-13-22(36(25(18)19)28(21)40)26(38)30-14-20-15-31-34-33-20/h6-8,15,17,21-22,24H,4-5,9-14,16H2,1-3H3,(H,30,38)(H,32,39)(H,31,33,34)/t17-,21-,22-,24-/m0/s1
InChIKeyYDOKZZOQEUEMQE-RTRGAHGLSA-N
MW571.65 g/mol
LogP1.06
Rot. Bonds13

About (2S,11S)-11-[[(2S,3S)-2-[ethyl-[2-(2-fluoroethoxy)acetyl]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-[ethyl-[2-(2-fluoroethoxy)acetyl]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 154682428) has the molecular formula C28H38FN7O5 and a molecular weight of 571.65 g/mol. Its IUPAC name is (2S,11S)-11-[[(2S,3S)-2-[ethyl-[2-(2-fluoroethoxy)acetyl]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-[ethyl-[2-(2-fluoroethoxy)acetyl]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 CID154682428
Molecular FormulaC28H38FN7O5
Molecular Weight571.65 g/mol
Exact Mass571.29
IUPAC Name(2S,11S)-11-[[(2S,3S)-2-[ethyl-[2-(2-fluoroethoxy)acetyl]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
SMILESCC[C@H](C)[C@@H](C(=O)N[C@H]1CCc2cccc3c2N(C1=O)[C@H](C(=O)NCc1cn[nH]n1)C3)N(CC)C(=O)COCCF
InChIInChI=1S/C28H38FN7O5/c1-4-17(3)24(35(5-2)23(37)16-41-12-11-29)27(39)32-21-10-9-18-7-6-8-19-13-22(36(25(18)19)28(21)40)26(38)30-14-20-15-31-34-33-20/h6-8,15,17,21-22,24H,4-5,9-14,16H2,1-3H3,(H,30,38)(H,32,39)(H,31,33,34)/t17-,21-,22-,24-/m0/s1
InChIKeyYDOKZZOQEUEMQE-RTRGAHGLSA-N
XLogP1.06
TPSA149.62 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds13
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500571.65
LogP ≤ 51.06
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze (2S,11S)-11-[[(2S,3S)-2-[ethyl-[2-(2-fluoroethoxy)acetyl]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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2S,11S)-11-[[(2S,3S)-2-[ethyl-[2-(2-fluoroethoxy)acetyl]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-[ethyl-[2-(2-fluoroethoxy)acetyl]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 154682428) is (2S,11S)-11-[[(2S,3S)-2-[ethyl-[2-(2-fluoroethoxy)acetyl]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-[ethyl-[2-(2-fluoroethoxy)acetyl]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-[ethyl-[2-(2-fluoroethoxy)acetyl]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(CC)C(=O)COCCF.
What is the InChIKey of (2S,11S)-11-[[(2S,3S)-2-[ethyl-[2-(2-fluoroethoxy)acetyl]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 YDOKZZOQEUEMQE-RTRGAHGLSA-N. The full InChI is InChI=1S/C28H38FN7O5/c1-4-17(3)24(35(5-2)23(37)16-41-12-11-29)27(39)32-21-10-9-18-7-6-8-19-13-22(36(25(18)19)28(21)40)26(38)30-14-20-15-31-34-33-20/h6-8,15,17,21-22,24H,4-5,9-14,16H2,1-3H3,(H,30,38)(H,32,39)(H,31,33,34)/t17-,21-,22-,24-/m0/s1.
What are the key properties of (2S,11S)-11-[[(2S,3S)-2-[ethyl-[2-(2-fluoroethoxy)acetyl]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-[ethyl-[2-(2-fluoroethoxy)acetyl]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 571.65 g/mol, XLogP of 1.06, 13 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,11S)-11-[[(2S,3S)-2-[ethyl-[2-(2-fluoroethoxy)acetyl]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 154682428), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).