2-[(3R,14R,17S,18R)-3-(4,4-dimethyl-2-oxopentyl)-20,20-dimethyl-2,16-dioxo-21-oxa-1-azatricyclo[15.6.0.018,22]tricosan-14-yl]-2-hydroxyacetamide

C32H54N2O6 — CID 58311290

IUPAC2-[(3R,14R,17S,18R)-3-(4,4-dimethyl-2-oxopentyl)-20,20-dimethyl-2,16-dioxo-21-oxa-1-azatricyclo[15.6.0.018,22]tricosan-14-yl]-2-hydroxyacetamide
SMILESCC(C)(C)CC(=O)C[C@H]1CCCCCCCCCC[C@@H](C(O)C(N)=O)CC(=O)[C@@H]2[C@H]3CC(C)(C)OC3CN2C1=O
InChIInChI=1S/C32H54N2O6/c1-31(2,3)18-23(35)16-22-15-13-11-9-7-6-8-10-12-14-21(28(37)29(33)38)17-25(36)27-24-19-32(4,5)40-26(24)20-34(27)30(22)39/h21-22,24,26-28,37H,6-20H2,1-5H3,(H2,33,38)/t21-,22-,24+,26?,27+,28?/m1/s1
InChIKeyCCIRFZQTUIDWCD-SFQOYLQWSA-N
MW562.79 g/mol
LogP4.73
Rot. Bonds5

About 2-[(3R,14R,17S,18R)-3-(4,4-dimethyl-2-oxopentyl)-20,20-dimethyl-2,16-dioxo-21-oxa-1-azatricyclo[15.6.0.018,22]tricosan-14-yl]-2-hydroxyacetamide

2-[(3R,14R,17S,18R)-3-(4,4-dimethyl-2-oxopentyl)-20,20-dimethyl-2,16-dioxo-21-oxa-1-azatricyclo[15.6.0.018,22]tricosan-14-yl]-2-hydroxyacetamide (PubChem CID 58311290) has the molecular formula C32H54N2O6 and a molecular weight of 562.79 g/mol. Its IUPAC name is 2-[(3R,14R,17S,18R)-3-(4,4-dimethyl-2-oxopentyl)-20,20-dimethyl-2,16-dioxo-21-oxa-1-azatricyclo[15.6.0.018,22]tricosan-14-yl]-2-hydroxyacetamide.

Molecular Properties

Compound Name2-[(3R,14R,17S,18R)-3-(4,4-dimethyl-2-oxopentyl)-20,20-dimethyl-2,16-dioxo-21-oxa-1-azatricyclo[15.6.0.018,22]tricosan-14-yl]-2-hydroxyacetamide
PubChem CID58311290
Molecular FormulaC32H54N2O6
Molecular Weight562.79 g/mol
Exact Mass562.40
IUPAC Name2-[(3R,14R,17S,18R)-3-(4,4-dimethyl-2-oxopentyl)-20,20-dimethyl-2,16-dioxo-21-oxa-1-azatricyclo[15.6.0.018,22]tricosan-14-yl]-2-hydroxyacetamide
SMILESCC(C)(C)CC(=O)C[C@H]1CCCCCCCCCC[C@@H](C(O)C(N)=O)CC(=O)[C@@H]2[C@H]3CC(C)(C)OC3CN2C1=O
InChIInChI=1S/C32H54N2O6/c1-31(2,3)18-23(35)16-22-15-13-11-9-7-6-8-10-12-14-21(28(37)29(33)38)17-25(36)27-24-19-32(4,5)40-26(24)20-34(27)30(22)39/h21-22,24,26-28,37H,6-20H2,1-5H3,(H2,33,38)/t21-,22-,24+,26?,27+,28?/m1/s1
InChIKeyCCIRFZQTUIDWCD-SFQOYLQWSA-N
XLogP4.73
TPSA127.00 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500562.79
LogP ≤ 54.73
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 2-[(3R,14R,17S,18R)-3-(4,4-dimethyl-2-oxopentyl)-20,20-dimethyl-2,16-dioxo-21-oxa-1-azatricyclo[15.6.0.018,22]tricosan-14-yl]-2-hydroxyacetamide with MolForge

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Related Compounds

2-hydroxy-2-[(3S,8E,14R,17S,18R)-3,20,20-trimethyl-2,16-dioxo-21-oxa-1-azatricyclo[15.6.0.018,22]tricos-8-en-14-yl]acetamide
CID 58311235
2-[(3R,14R,17S,18R)-3-(4,4-dimethyl-2-oxopentyl)-20,20-dimethyl-2,16-dioxo-21-oxa-1-azatricyclo[15.6.0.018,22]tricosan-14-yl]-2-oxoacetamide
CID 58311411
2-hydroxy-2-[(3S,14R,17S,18R)-3,20,20-trimethyl-2,16-dioxo-21-oxa-1-azatricyclo[15.6.0.018,22]tricos-8-en-14-yl]acetamide
CID 123135984
2-[(3R,14R,17S,18R)-3-(4,4-dimethyl-2-oxopentyl)-20,20-dimethyl-2,16-dioxo-21-oxa-1-azatricyclo[15.6.0.018,22]tricosan-14-yl]-2-hydroxyacetamide;2-[(3R,14R,17S,18R)-3-(4,4-dimethyl-2-oxopentyl)-20,20-dimethyl-2,16-dioxo-21-oxa-1-azatricyclo[15.6.0.018,22]tricosan-14-yl]-2-oxoacetamide
CID 159280064
tert-butyl (3S)-3-[(3S,3aS,6aR)-3-[5-amino-3-(cyclobutylmethyl)-4-hydroxy-5-oxopentanoyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carbonyl]-4,4-dimethylpentanoate
CID 159300178

Frequently Asked Questions

What is the IUPAC name of 2-[(3R,14R,17S,18R)-3-(4,4-dimethyl-2-oxopentyl)-20,20-dimethyl-2,16-dioxo-21-oxa-1-azatricyclo[15.6.0.018,22]tricosan-14-yl]-2-hydroxyacetamide?
The IUPAC name of 2-[(3R,14R,17S,18R)-3-(4,4-dimethyl-2-oxopentyl)-20,20-dimethyl-2,16-dioxo-21-oxa-1-azatricyclo[15.6.0.018,22]tricosan-14-yl]-2-hydroxyacetamide (CID 58311290) is 2-[(3R,14R,17S,18R)-3-(4,4-dimethyl-2-oxopentyl)-20,20-dimethyl-2,16-dioxo-21-oxa-1-azatricyclo[15.6.0.018,22]tricosan-14-yl]-2-hydroxyacetamide.
What is the SMILES notation for 2-[(3R,14R,17S,18R)-3-(4,4-dimethyl-2-oxopentyl)-20,20-dimethyl-2,16-dioxo-21-oxa-1-azatricyclo[15.6.0.018,22]tricosan-14-yl]-2-hydroxyacetamide?
The canonical SMILES for 2-[(3R,14R,17S,18R)-3-(4,4-dimethyl-2-oxopentyl)-20,20-dimethyl-2,16-dioxo-21-oxa-1-azatricyclo[15.6.0.018,22]tricosan-14-yl]-2-hydroxyacetamide is CC(C)(C)CC(=O)C[C@H]1CCCCCCCCCC[C@@H](C(O)C(N)=O)CC(=O)[C@@H]2[C@H]3CC(C)(C)OC3CN2C1=O.
What is the InChIKey of 2-[(3R,14R,17S,18R)-3-(4,4-dimethyl-2-oxopentyl)-20,20-dimethyl-2,16-dioxo-21-oxa-1-azatricyclo[15.6.0.018,22]tricosan-14-yl]-2-hydroxyacetamide?
The InChIKey is CCIRFZQTUIDWCD-SFQOYLQWSA-N. The full InChI is InChI=1S/C32H54N2O6/c1-31(2,3)18-23(35)16-22-15-13-11-9-7-6-8-10-12-14-21(28(37)29(33)38)17-25(36)27-24-19-32(4,5)40-26(24)20-34(27)30(22)39/h21-22,24,26-28,37H,6-20H2,1-5H3,(H2,33,38)/t21-,22-,24+,26?,27+,28?/m1/s1.
What are the key properties of 2-[(3R,14R,17S,18R)-3-(4,4-dimethyl-2-oxopentyl)-20,20-dimethyl-2,16-dioxo-21-oxa-1-azatricyclo[15.6.0.018,22]tricosan-14-yl]-2-hydroxyacetamide?
2-[(3R,14R,17S,18R)-3-(4,4-dimethyl-2-oxopentyl)-20,20-dimethyl-2,16-dioxo-21-oxa-1-azatricyclo[15.6.0.018,22]tricosan-14-yl]-2-hydroxyacetamide has a molecular weight of 562.79 g/mol, XLogP of 4.73, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3R,14R,17S,18R)-3-(4,4-dimethyl-2-oxopentyl)-20,20-dimethyl-2,16-dioxo-21-oxa-1-azatricyclo[15.6.0.018,22]tricosan-14-yl]-2-hydroxyacetamide is sourced from PubChem (CID 58311290), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).