cyclohexyl (3S)-4-oxo-6-propan-2-yl-3-(tritylamino)oct-7-enoate

C36H43NO3 — CID 11800530

IUPACcyclohexyl (3S)-4-oxo-6-propan-2-yl-3-(tritylamino)oct-7-enoate
SMILESC=CC(CC(=O)[C@H](CC(=O)OC1CCCCC1)NC(c1ccccc1)(c1ccccc1)c1ccccc1)C(C)C
InChIInChI=1S/C36H43NO3/c1-4-28(27(2)3)25-34(38)33(26-35(39)40-32-23-15-8-16-24-32)37-36(29-17-9-5-10-18-29,30-19-11-6-12-20-30)31-21-13-7-14-22-31/h4-7,9-14,17-22,27-28,32-33,37H,1,8,15-16,23-26H2,2-3H3/t28?,33-/m0/s1
InChIKeyIKGBKPXWNGDONJ-OVUYURIWSA-N
MW537.74 g/mol
LogP7.62
Rot. Bonds13

About cyclohexyl (3S)-4-oxo-6-propan-2-yl-3-(tritylamino)oct-7-enoate

cyclohexyl (3S)-4-oxo-6-propan-2-yl-3-(tritylamino)oct-7-enoate (PubChem CID 11800530) has the molecular formula C36H43NO3 and a molecular weight of 537.74 g/mol. Its IUPAC name is cyclohexyl (3S)-4-oxo-6-propan-2-yl-3-(tritylamino)oct-7-enoate.

Molecular Properties

Compound Namecyclohexyl (3S)-4-oxo-6-propan-2-yl-3-(tritylamino)oct-7-enoate
PubChem CID11800530
Molecular FormulaC36H43NO3
Molecular Weight537.74 g/mol
Exact Mass537.32
IUPAC Namecyclohexyl (3S)-4-oxo-6-propan-2-yl-3-(tritylamino)oct-7-enoate
SMILESC=CC(CC(=O)[C@H](CC(=O)OC1CCCCC1)NC(c1ccccc1)(c1ccccc1)c1ccccc1)C(C)C
InChIInChI=1S/C36H43NO3/c1-4-28(27(2)3)25-34(38)33(26-35(39)40-32-23-15-8-16-24-32)37-36(29-17-9-5-10-18-29,30-19-11-6-12-20-30)31-21-13-7-14-22-31/h4-7,9-14,17-22,27-28,32-33,37H,1,8,15-16,23-26H2,2-3H3/t28?,33-/m0/s1
InChIKeyIKGBKPXWNGDONJ-OVUYURIWSA-N
XLogP7.62
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds13
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500537.74
LogP ≤ 57.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze cyclohexyl (3S)-4-oxo-6-propan-2-yl-3-(tritylamino)oct-7-enoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of cyclohexyl (3S)-4-oxo-6-propan-2-yl-3-(tritylamino)oct-7-enoate?
The IUPAC name of cyclohexyl (3S)-4-oxo-6-propan-2-yl-3-(tritylamino)oct-7-enoate (CID 11800530) is cyclohexyl (3S)-4-oxo-6-propan-2-yl-3-(tritylamino)oct-7-enoate.
What is the SMILES notation for cyclohexyl (3S)-4-oxo-6-propan-2-yl-3-(tritylamino)oct-7-enoate?
The canonical SMILES for cyclohexyl (3S)-4-oxo-6-propan-2-yl-3-(tritylamino)oct-7-enoate is C=CC(CC(=O)[C@H](CC(=O)OC1CCCCC1)NC(c1ccccc1)(c1ccccc1)c1ccccc1)C(C)C.
What is the InChIKey of cyclohexyl (3S)-4-oxo-6-propan-2-yl-3-(tritylamino)oct-7-enoate?
The InChIKey is IKGBKPXWNGDONJ-OVUYURIWSA-N. The full InChI is InChI=1S/C36H43NO3/c1-4-28(27(2)3)25-34(38)33(26-35(39)40-32-23-15-8-16-24-32)37-36(29-17-9-5-10-18-29,30-19-11-6-12-20-30)31-21-13-7-14-22-31/h4-7,9-14,17-22,27-28,32-33,37H,1,8,15-16,23-26H2,2-3H3/t28?,33-/m0/s1.
What are the key properties of cyclohexyl (3S)-4-oxo-6-propan-2-yl-3-(tritylamino)oct-7-enoate?
cyclohexyl (3S)-4-oxo-6-propan-2-yl-3-(tritylamino)oct-7-enoate has a molecular weight of 537.74 g/mol, XLogP of 7.62, 13 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for cyclohexyl (3S)-4-oxo-6-propan-2-yl-3-(tritylamino)oct-7-enoate is sourced from PubChem (CID 11800530), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).