(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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Related Compounds

(4S)-4-methyl-5-oxo-N-trityldec-9-enamide
CID 148701312
N-tritylpentanamide
CID 71163215
tert-butyl N-[(2S)-1-(but-3-enylamino)-1,4-dioxo-4-(tritylamino)butan-2-yl]carbamate
CID 140727812
[1-fluoro-1,4-dioxo-4-(tritylamino)butan-2-yl]carbamic acid
CID 175259532
1-methoxy-1-phenylhept-6-en-2-one
CID 116751531
2-(pent-4-enoylamino)-2-phenylpropanoic acid
CID 62679681
(3S)-3-amino-6-oxo-6-(tritylamino)hexanoic acid
CID 121225741
(2R)-2-amino-5-oxo-5-(tritylamino)pentanoic acid
CID 7408406
(2R)-2-azaniumyl-4-oxo-4-(tritylamino)butanoate
CID 9208986
(2S)-2-(hex-5-enoylamino)-3-phenylpropanoic acid
CID 119366534
(2S)-2-(methanesulfonamido)-5-oxo-5-(tritylamino)pentanoic acid
CID 153277346
methyl N-[2-[[4-oxo-2-(4-phenylbutanoylamino)-4-(tritylamino)butanoyl]amino]ethyl]carbamate
CID 146381702

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).