[5-[(2-aminoacetyl)oxymethyl]-4,6,11,13-tetraoxo-5,12-diazapentacyclo[7.5.2.02,8.03,7.010,14]hexadec-15-en-12-yl]methyl 2-aminoacetate;2,2,2-trifluoroacetic acid

C22H23F3N4O10 — CID 54611183

IUPAC[5-[(2-aminoacetyl)oxymethyl]-4,6,11,13-tetraoxo-5,12-diazapentacyclo[7.5.2.02,8.03,7.010,14]hexadec-15-en-12-yl]methyl 2-aminoacetate;2,2,2-trifluoroacetic acid
SMILESNCC(=O)OCN1C(=O)C2C3C=CC(C2C1=O)C1C2C(=O)N(COC(=O)CN)C(=O)C2C31.O=C(O)C(F)(F)F
InChIInChI=1S/C20H22N4O8.C2HF3O2/c21-3-9(25)31-5-23-17(27)13-7-1-2-8(14(13)18(23)28)12-11(7)15-16(12)20(30)24(19(15)29)6-32-10(26)4-22;3-2(4,5)1(6)7/h1-2,7-8,11-16H,3-6,21-22H2;(H,6,7)
InChIKeyWJGCBJYBDMLJDB-UHFFFAOYSA-N
MW560.44 g/mol
LogP-2.20
Rot. Bonds6

About [5-[(2-aminoacetyl)oxymethyl]-4,6,11,13-tetraoxo-5,12-diazapentacyclo[7.5.2.02,8.03,7.010,14]hexadec-15-en-12-yl]methyl 2-aminoacetate;2,2,2-trifluoroacetic acid

[5-[(2-aminoacetyl)oxymethyl]-4,6,11,13-tetraoxo-5,12-diazapentacyclo[7.5.2.02,8.03,7.010,14]hexadec-15-en-12-yl]methyl 2-aminoacetate;2,2,2-trifluoroacetic acid (PubChem CID 54611183) has the molecular formula C22H23F3N4O10 and a molecular weight of 560.44 g/mol. Its IUPAC name is [5-[(2-aminoacetyl)oxymethyl]-4,6,11,13-tetraoxo-5,12-diazapentacyclo[7.5.2.02,8.03,7.010,14]hexadec-15-en-12-yl]methyl 2-aminoacetate;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name[5-[(2-aminoacetyl)oxymethyl]-4,6,11,13-tetraoxo-5,12-diazapentacyclo[7.5.2.02,8.03,7.010,14]hexadec-15-en-12-yl]methyl 2-aminoacetate;2,2,2-trifluoroacetic acid
PubChem CID54611183
Molecular FormulaC22H23F3N4O10
Molecular Weight560.44 g/mol
Exact Mass560.14
IUPAC Name[5-[(2-aminoacetyl)oxymethyl]-4,6,11,13-tetraoxo-5,12-diazapentacyclo[7.5.2.02,8.03,7.010,14]hexadec-15-en-12-yl]methyl 2-aminoacetate;2,2,2-trifluoroacetic acid
SMILESNCC(=O)OCN1C(=O)C2C3C=CC(C2C1=O)C1C2C(=O)N(COC(=O)CN)C(=O)C2C31.O=C(O)C(F)(F)F
InChIInChI=1S/C20H22N4O8.C2HF3O2/c21-3-9(25)31-5-23-17(27)13-7-1-2-8(14(13)18(23)28)12-11(7)15-16(12)20(30)24(19(15)29)6-32-10(26)4-22;3-2(4,5)1(6)7/h1-2,7-8,11-16H,3-6,21-22H2;(H,6,7)
InChIKeyWJGCBJYBDMLJDB-UHFFFAOYSA-N
XLogP-2.20
TPSA216.70 Ų
H-Bond Donors3
H-Bond Acceptors11
Rotatable Bonds6
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500560.44
LogP ≤ 5-2.20
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

Analyze [5-[(2-aminoacetyl)oxymethyl]-4,6,11,13-tetraoxo-5,12-diazapentacyclo[7.5.2.02,8.03,7.010,14]hexadec-15-en-12-yl]methyl 2-aminoacetate;2,2,2-trifluoroacetic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of [5-[(2-aminoacetyl)oxymethyl]-4,6,11,13-tetraoxo-5,12-diazapentacyclo[7.5.2.02,8.03,7.010,14]hexadec-15-en-12-yl]methyl 2-aminoacetate;2,2,2-trifluoroacetic acid?
The IUPAC name of [5-[(2-aminoacetyl)oxymethyl]-4,6,11,13-tetraoxo-5,12-diazapentacyclo[7.5.2.02,8.03,7.010,14]hexadec-15-en-12-yl]methyl 2-aminoacetate;2,2,2-trifluoroacetic acid (CID 54611183) is [5-[(2-aminoacetyl)oxymethyl]-4,6,11,13-tetraoxo-5,12-diazapentacyclo[7.5.2.02,8.03,7.010,14]hexadec-15-en-12-yl]methyl 2-aminoacetate;2,2,2-trifluoroacetic acid.
What is the SMILES notation for [5-[(2-aminoacetyl)oxymethyl]-4,6,11,13-tetraoxo-5,12-diazapentacyclo[7.5.2.02,8.03,7.010,14]hexadec-15-en-12-yl]methyl 2-aminoacetate;2,2,2-trifluoroacetic acid?
The canonical SMILES for [5-[(2-aminoacetyl)oxymethyl]-4,6,11,13-tetraoxo-5,12-diazapentacyclo[7.5.2.02,8.03,7.010,14]hexadec-15-en-12-yl]methyl 2-aminoacetate;2,2,2-trifluoroacetic acid is NCC(=O)OCN1C(=O)C2C3C=CC(C2C1=O)C1C2C(=O)N(COC(=O)CN)C(=O)C2C31.O=C(O)C(F)(F)F.
What is the InChIKey of [5-[(2-aminoacetyl)oxymethyl]-4,6,11,13-tetraoxo-5,12-diazapentacyclo[7.5.2.02,8.03,7.010,14]hexadec-15-en-12-yl]methyl 2-aminoacetate;2,2,2-trifluoroacetic acid?
The InChIKey is WJGCBJYBDMLJDB-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22N4O8.C2HF3O2/c21-3-9(25)31-5-23-17(27)13-7-1-2-8(14(13)18(23)28)12-11(7)15-16(12)20(30)24(19(15)29)6-32-10(26)4-22;3-2(4,5)1(6)7/h1-2,7-8,11-16H,3-6,21-22H2;(H,6,7).
What are the key properties of [5-[(2-aminoacetyl)oxymethyl]-4,6,11,13-tetraoxo-5,12-diazapentacyclo[7.5.2.02,8.03,7.010,14]hexadec-15-en-12-yl]methyl 2-aminoacetate;2,2,2-trifluoroacetic acid?
[5-[(2-aminoacetyl)oxymethyl]-4,6,11,13-tetraoxo-5,12-diazapentacyclo[7.5.2.02,8.03,7.010,14]hexadec-15-en-12-yl]methyl 2-aminoacetate;2,2,2-trifluoroacetic acid has a molecular weight of 560.44 g/mol, XLogP of -2.20, 6 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for [5-[(2-aminoacetyl)oxymethyl]-4,6,11,13-tetraoxo-5,12-diazapentacyclo[7.5.2.02,8.03,7.010,14]hexadec-15-en-12-yl]methyl 2-aminoacetate;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 54611183), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).