methyl 2-methyl-2-[[(1S,4Z,8R)-8-[[2-methyl-2-[(2,2,2-trifluoroacetyl)amino]propanoyl]amino]cyclooct-4-ene-1-carbonyl]amino]propanoate

C20H30F3N3O5 — CID 11015808

IUPACmethyl 2-methyl-2-[[(1S,4Z,8R)-8-[[2-methyl-2-[(2,2,2-trifluoroacetyl)amino]propanoyl]amino]cyclooct-4-ene-1-carbonyl]amino]propanoate
SMILESCOC(=O)C(C)(C)NC(=O)[C@H]1CC/C=C\CC[C@H]1NC(=O)C(C)(C)NC(=O)C(F)(F)F
InChIInChI=1S/C20H30F3N3O5/c1-18(2,26-16(29)20(21,22)23)15(28)24-13-11-9-7-6-8-10-12(13)14(27)25-19(3,4)17(30)31-5/h6-7,12-13H,8-11H2,1-5H3,(H,24,28)(H,25,27)(H,26,29)/b7-6-/t12-,13+/m0/s1
InChIKeyGMXHHZQBGDCBIN-ASOISWSRSA-N
MW449.47 g/mol
LogP1.74
Rot. Bonds6

About methyl 2-methyl-2-[[(1S,4Z,8R)-8-[[2-methyl-2-[(2,2,2-trifluoroacetyl)amino]propanoyl]amino]cyclooct-4-ene-1-carbonyl]amino]propanoate

methyl 2-methyl-2-[[(1S,4Z,8R)-8-[[2-methyl-2-[(2,2,2-trifluoroacetyl)amino]propanoyl]amino]cyclooct-4-ene-1-carbonyl]amino]propanoate (PubChem CID 11015808) has the molecular formula C20H30F3N3O5 and a molecular weight of 449.47 g/mol. Its IUPAC name is methyl 2-methyl-2-[[(1S,4Z,8R)-8-[[2-methyl-2-[(2,2,2-trifluoroacetyl)amino]propanoyl]amino]cyclooct-4-ene-1-carbonyl]amino]propanoate.

Molecular Properties

Compound Namemethyl 2-methyl-2-[[(1S,4Z,8R)-8-[[2-methyl-2-[(2,2,2-trifluoroacetyl)amino]propanoyl]amino]cyclooct-4-ene-1-carbonyl]amino]propanoate
PubChem CID11015808
Molecular FormulaC20H30F3N3O5
Molecular Weight449.47 g/mol
Exact Mass449.21
IUPAC Namemethyl 2-methyl-2-[[(1S,4Z,8R)-8-[[2-methyl-2-[(2,2,2-trifluoroacetyl)amino]propanoyl]amino]cyclooct-4-ene-1-carbonyl]amino]propanoate
SMILESCOC(=O)C(C)(C)NC(=O)[C@H]1CC/C=C\CC[C@H]1NC(=O)C(C)(C)NC(=O)C(F)(F)F
InChIInChI=1S/C20H30F3N3O5/c1-18(2,26-16(29)20(21,22)23)15(28)24-13-11-9-7-6-8-10-12(13)14(27)25-19(3,4)17(30)31-5/h6-7,12-13H,8-11H2,1-5H3,(H,24,28)(H,25,27)(H,26,29)/b7-6-/t12-,13+/m0/s1
InChIKeyGMXHHZQBGDCBIN-ASOISWSRSA-N
XLogP1.74
TPSA113.60 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.47
LogP ≤ 51.74
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze methyl 2-methyl-2-[[(1S,4Z,8R)-8-[[2-methyl-2-[(2,2,2-trifluoroacetyl)amino]propanoyl]amino]cyclooct-4-ene-1-carbonyl]amino]propanoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl 2-methyl-2-[[(1S,4Z,8R)-8-[[2-methyl-2-[(2,2,2-trifluoroacetyl)amino]propanoyl]amino]cyclooct-4-ene-1-carbonyl]amino]propanoate?
The IUPAC name of methyl 2-methyl-2-[[(1S,4Z,8R)-8-[[2-methyl-2-[(2,2,2-trifluoroacetyl)amino]propanoyl]amino]cyclooct-4-ene-1-carbonyl]amino]propanoate (CID 11015808) is methyl 2-methyl-2-[[(1S,4Z,8R)-8-[[2-methyl-2-[(2,2,2-trifluoroacetyl)amino]propanoyl]amino]cyclooct-4-ene-1-carbonyl]amino]propanoate.
What is the SMILES notation for methyl 2-methyl-2-[[(1S,4Z,8R)-8-[[2-methyl-2-[(2,2,2-trifluoroacetyl)amino]propanoyl]amino]cyclooct-4-ene-1-carbonyl]amino]propanoate?
The canonical SMILES for methyl 2-methyl-2-[[(1S,4Z,8R)-8-[[2-methyl-2-[(2,2,2-trifluoroacetyl)amino]propanoyl]amino]cyclooct-4-ene-1-carbonyl]amino]propanoate is COC(=O)C(C)(C)NC(=O)[C@H]1CC/C=C\CC[C@H]1NC(=O)C(C)(C)NC(=O)C(F)(F)F.
What is the InChIKey of methyl 2-methyl-2-[[(1S,4Z,8R)-8-[[2-methyl-2-[(2,2,2-trifluoroacetyl)amino]propanoyl]amino]cyclooct-4-ene-1-carbonyl]amino]propanoate?
The InChIKey is GMXHHZQBGDCBIN-ASOISWSRSA-N. The full InChI is InChI=1S/C20H30F3N3O5/c1-18(2,26-16(29)20(21,22)23)15(28)24-13-11-9-7-6-8-10-12(13)14(27)25-19(3,4)17(30)31-5/h6-7,12-13H,8-11H2,1-5H3,(H,24,28)(H,25,27)(H,26,29)/b7-6-/t12-,13+/m0/s1.
What are the key properties of methyl 2-methyl-2-[[(1S,4Z,8R)-8-[[2-methyl-2-[(2,2,2-trifluoroacetyl)amino]propanoyl]amino]cyclooct-4-ene-1-carbonyl]amino]propanoate?
methyl 2-methyl-2-[[(1S,4Z,8R)-8-[[2-methyl-2-[(2,2,2-trifluoroacetyl)amino]propanoyl]amino]cyclooct-4-ene-1-carbonyl]amino]propanoate has a molecular weight of 449.47 g/mol, XLogP of 1.74, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-methyl-2-[[(1S,4Z,8R)-8-[[2-methyl-2-[(2,2,2-trifluoroacetyl)amino]propanoyl]amino]cyclooct-4-ene-1-carbonyl]amino]propanoate is sourced from PubChem (CID 11015808), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).