(1S,4R,6S,15R,19R)-15-(2-hexoxy-2-oxoethyl)-19-methoxy-2,16-dioxo-3,17-diazatricyclo[15.3.0.04,6]icosane-4-carboxylic acid

C28H46N2O7 — CID 59571268

IUPAC(1S,4R,6S,15R,19R)-15-(2-hexoxy-2-oxoethyl)-19-methoxy-2,16-dioxo-3,17-diazatricyclo[15.3.0.04,6]icosane-4-carboxylic acid
SMILESCCCCCCOC(=O)C[C@H]1CCCCCCCC[C@H]2C[C@@]2(C(=O)O)NC(=O)[C@@H]2C[C@@H](OC)CN2C1=O
InChIInChI=1S/C28H46N2O7/c1-3-4-5-12-15-37-24(31)16-20-13-10-8-6-7-9-11-14-21-18-28(21,27(34)35)29-25(32)23-17-22(36-2)19-30(23)26(20)33/h20-23H,3-19H2,1-2H3,(H,29,32)(H,34,35)/t20-,21+,22-,23+,28-/m1/s1
InChIKeyNGRYHLREZNXLNE-OFRDVNMMSA-N
MW522.68 g/mol
LogP3.83
Rot. Bonds9

About (1S,4R,6S,15R,19R)-15-(2-hexoxy-2-oxoethyl)-19-methoxy-2,16-dioxo-3,17-diazatricyclo[15.3.0.04,6]icosane-4-carboxylic acid

(1S,4R,6S,15R,19R)-15-(2-hexoxy-2-oxoethyl)-19-methoxy-2,16-dioxo-3,17-diazatricyclo[15.3.0.04,6]icosane-4-carboxylic acid (PubChem CID 59571268) has the molecular formula C28H46N2O7 and a molecular weight of 522.68 g/mol. Its IUPAC name is (1S,4R,6S,15R,19R)-15-(2-hexoxy-2-oxoethyl)-19-methoxy-2,16-dioxo-3,17-diazatricyclo[15.3.0.04,6]icosane-4-carboxylic acid.

Molecular Properties

Compound Name(1S,4R,6S,15R,19R)-15-(2-hexoxy-2-oxoethyl)-19-methoxy-2,16-dioxo-3,17-diazatricyclo[15.3.0.04,6]icosane-4-carboxylic acid
PubChem CID59571268
Molecular FormulaC28H46N2O7
Molecular Weight522.68 g/mol
Exact Mass522.33
IUPAC Name(1S,4R,6S,15R,19R)-15-(2-hexoxy-2-oxoethyl)-19-methoxy-2,16-dioxo-3,17-diazatricyclo[15.3.0.04,6]icosane-4-carboxylic acid
SMILESCCCCCCOC(=O)C[C@H]1CCCCCCCC[C@H]2C[C@@]2(C(=O)O)NC(=O)[C@@H]2C[C@@H](OC)CN2C1=O
InChIInChI=1S/C28H46N2O7/c1-3-4-5-12-15-37-24(31)16-20-13-10-8-6-7-9-11-14-21-18-28(21,27(34)35)29-25(32)23-17-22(36-2)19-30(23)26(20)33/h20-23H,3-19H2,1-2H3,(H,29,32)(H,34,35)/t20-,21+,22-,23+,28-/m1/s1
InChIKeyNGRYHLREZNXLNE-OFRDVNMMSA-N
XLogP3.83
TPSA122.24 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500522.68
LogP ≤ 53.83
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze (1S,4R,6S,15R,19R)-15-(2-hexoxy-2-oxoethyl)-19-methoxy-2,16-dioxo-3,17-diazatricyclo[15.3.0.04,6]icosane-4-carboxylic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1S,4R,6S,15R,19R)-15-(2-hexoxy-2-oxoethyl)-19-methoxy-2,16-dioxo-3,17-diazatricyclo[15.3.0.04,6]icosane-4-carboxylic acid?
The IUPAC name of (1S,4R,6S,15R,19R)-15-(2-hexoxy-2-oxoethyl)-19-methoxy-2,16-dioxo-3,17-diazatricyclo[15.3.0.04,6]icosane-4-carboxylic acid (CID 59571268) is (1S,4R,6S,15R,19R)-15-(2-hexoxy-2-oxoethyl)-19-methoxy-2,16-dioxo-3,17-diazatricyclo[15.3.0.04,6]icosane-4-carboxylic acid.
What is the SMILES notation for (1S,4R,6S,15R,19R)-15-(2-hexoxy-2-oxoethyl)-19-methoxy-2,16-dioxo-3,17-diazatricyclo[15.3.0.04,6]icosane-4-carboxylic acid?
The canonical SMILES for (1S,4R,6S,15R,19R)-15-(2-hexoxy-2-oxoethyl)-19-methoxy-2,16-dioxo-3,17-diazatricyclo[15.3.0.04,6]icosane-4-carboxylic acid is CCCCCCOC(=O)C[C@H]1CCCCCCCC[C@H]2C[C@@]2(C(=O)O)NC(=O)[C@@H]2C[C@@H](OC)CN2C1=O.
What is the InChIKey of (1S,4R,6S,15R,19R)-15-(2-hexoxy-2-oxoethyl)-19-methoxy-2,16-dioxo-3,17-diazatricyclo[15.3.0.04,6]icosane-4-carboxylic acid?
The InChIKey is NGRYHLREZNXLNE-OFRDVNMMSA-N. The full InChI is InChI=1S/C28H46N2O7/c1-3-4-5-12-15-37-24(31)16-20-13-10-8-6-7-9-11-14-21-18-28(21,27(34)35)29-25(32)23-17-22(36-2)19-30(23)26(20)33/h20-23H,3-19H2,1-2H3,(H,29,32)(H,34,35)/t20-,21+,22-,23+,28-/m1/s1.
What are the key properties of (1S,4R,6S,15R,19R)-15-(2-hexoxy-2-oxoethyl)-19-methoxy-2,16-dioxo-3,17-diazatricyclo[15.3.0.04,6]icosane-4-carboxylic acid?
(1S,4R,6S,15R,19R)-15-(2-hexoxy-2-oxoethyl)-19-methoxy-2,16-dioxo-3,17-diazatricyclo[15.3.0.04,6]icosane-4-carboxylic acid has a molecular weight of 522.68 g/mol, XLogP of 3.83, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,4R,6S,15R,19R)-15-(2-hexoxy-2-oxoethyl)-19-methoxy-2,16-dioxo-3,17-diazatricyclo[15.3.0.04,6]icosane-4-carboxylic acid is sourced from PubChem (CID 59571268), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).