(3S)-3-methyl-4-oxo-N-tritylnon-8-enamide

C29H31NO2 — CID 160543510

IUPAC(3S)-3-methyl-4-oxo-N-tritylnon-8-enamide
SMILESC=CCCCC(=O)[C@@H](C)CC(=O)NC(c1ccccc1)(c1ccccc1)c1ccccc1
InChIInChI=1S/C29H31NO2/c1-3-4-8-21-27(31)23(2)22-28(32)30-29(24-15-9-5-10-16-24,25-17-11-6-12-18-25)26-19-13-7-14-20-26/h3,5-7,9-20,23H,1,4,8,21-22H2,2H3,(H,30,32)/t23-/m0/s1
InChIKeyQXCMFUMYZDSFEB-QHCPKHFHSA-N
MW425.57 g/mol
LogP6.05
Rot. Bonds11

About (3S)-3-methyl-4-oxo-N-tritylnon-8-enamide

(3S)-3-methyl-4-oxo-N-tritylnon-8-enamide (PubChem CID 160543510) has the molecular formula C29H31NO2 and a molecular weight of 425.57 g/mol. Its IUPAC name is (3S)-3-methyl-4-oxo-N-tritylnon-8-enamide.

Molecular Properties

Compound Name(3S)-3-methyl-4-oxo-N-tritylnon-8-enamide
PubChem CID160543510
Molecular FormulaC29H31NO2
Molecular Weight425.57 g/mol
Exact Mass425.24
IUPAC Name(3S)-3-methyl-4-oxo-N-tritylnon-8-enamide
SMILESC=CCCCC(=O)[C@@H](C)CC(=O)NC(c1ccccc1)(c1ccccc1)c1ccccc1
InChIInChI=1S/C29H31NO2/c1-3-4-8-21-27(31)23(2)22-28(32)30-29(24-15-9-5-10-16-24,25-17-11-6-12-18-25)26-19-13-7-14-20-26/h3,5-7,9-20,23H,1,4,8,21-22H2,2H3,(H,30,32)/t23-/m0/s1
InChIKeyQXCMFUMYZDSFEB-QHCPKHFHSA-N
XLogP6.05
TPSA46.17 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds11
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500425.57
LogP ≤ 56.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (3S)-3-methyl-4-oxo-N-tritylnon-8-enamide?
The IUPAC name of (3S)-3-methyl-4-oxo-N-tritylnon-8-enamide (CID 160543510) is (3S)-3-methyl-4-oxo-N-tritylnon-8-enamide.
What is the SMILES notation for (3S)-3-methyl-4-oxo-N-tritylnon-8-enamide?
The canonical SMILES for (3S)-3-methyl-4-oxo-N-tritylnon-8-enamide is C=CCCCC(=O)[C@@H](C)CC(=O)NC(c1ccccc1)(c1ccccc1)c1ccccc1.
What is the InChIKey of (3S)-3-methyl-4-oxo-N-tritylnon-8-enamide?
The InChIKey is QXCMFUMYZDSFEB-QHCPKHFHSA-N. The full InChI is InChI=1S/C29H31NO2/c1-3-4-8-21-27(31)23(2)22-28(32)30-29(24-15-9-5-10-16-24,25-17-11-6-12-18-25)26-19-13-7-14-20-26/h3,5-7,9-20,23H,1,4,8,21-22H2,2H3,(H,30,32)/t23-/m0/s1.
What are the key properties of (3S)-3-methyl-4-oxo-N-tritylnon-8-enamide?
(3S)-3-methyl-4-oxo-N-tritylnon-8-enamide has a molecular weight of 425.57 g/mol, XLogP of 6.05, 11 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-methyl-4-oxo-N-tritylnon-8-enamide is sourced from PubChem (CID 160543510), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).