(2S)-N,N-dibenzyl-2-methyl-3-oxo-3-(3,4,5-trimethoxyphenyl)propanamide

C27H29NO5 — CID 986606

IUPAC(2S)-N,N-dibenzyl-2-methyl-3-oxo-3-(3,4,5-trimethoxyphenyl)propanamide
SMILESCOc1cc(C(=O)[C@H](C)C(=O)N(Cc2ccccc2)Cc2ccccc2)cc(OC)c1OC
InChIInChI=1S/C27H29NO5/c1-19(25(29)22-15-23(31-2)26(33-4)24(16-22)32-3)27(30)28(17-20-11-7-5-8-12-20)18-21-13-9-6-10-14-21/h5-16,19H,17-18H2,1-4H3/t19-/m0/s1
InChIKeyKDYXJDDIUNBTAS-IBGZPJMESA-N
MW447.53 g/mol
LogP4.76
Rot. Bonds10

About (2S)-N,N-dibenzyl-2-methyl-3-oxo-3-(3,4,5-trimethoxyphenyl)propanamide

(2S)-N,N-dibenzyl-2-methyl-3-oxo-3-(3,4,5-trimethoxyphenyl)propanamide (PubChem CID 986606) has the molecular formula C27H29NO5 and a molecular weight of 447.53 g/mol. Its IUPAC name is (2S)-N,N-dibenzyl-2-methyl-3-oxo-3-(3,4,5-trimethoxyphenyl)propanamide.

Molecular Properties

Compound Name(2S)-N,N-dibenzyl-2-methyl-3-oxo-3-(3,4,5-trimethoxyphenyl)propanamide
PubChem CID986606
Molecular FormulaC27H29NO5
Molecular Weight447.53 g/mol
Exact Mass447.20
IUPAC Name(2S)-N,N-dibenzyl-2-methyl-3-oxo-3-(3,4,5-trimethoxyphenyl)propanamide
SMILESCOc1cc(C(=O)[C@H](C)C(=O)N(Cc2ccccc2)Cc2ccccc2)cc(OC)c1OC
InChIInChI=1S/C27H29NO5/c1-19(25(29)22-15-23(31-2)26(33-4)24(16-22)32-3)27(30)28(17-20-11-7-5-8-12-20)18-21-13-9-6-10-14-21/h5-16,19H,17-18H2,1-4H3/t19-/m0/s1
InChIKeyKDYXJDDIUNBTAS-IBGZPJMESA-N
XLogP4.76
TPSA65.07 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.53
LogP ≤ 54.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

[(2S)-1-(dibenzylamino)-1-oxopropan-2-yl] 3,4,5-trimethoxybenzoate
CID 2572185
(2S)-N,N-dibenzyl-2-(2-methoxyphenoxy)propanamide
CID 40742883
N-benzyl-3,4,5-trimethoxy-N-methylbenzamide
CID 669607
methyl (2S)-2-[benzyl-(3,4,5-trimethoxybenzoyl)amino]propanoate
CID 71905565
N-benzyl-3,4,5-trimethoxy-N-[(2R)-1-(2-methoxyphenyl)propan-2-yl]benzamide
CID 52501698
N,N-dibenzyl-3-(3,4,5-trimethoxyphenyl)prop-2-enamide
CID 76857554
N-benzyl-N-[1-(3,4,5-trimethoxyphenyl)ethenyl]acetamide
CID 102487068
4-[[3-phenylpropyl-(3,4,5-trimethoxybenzoyl)amino]methyl]benzoic acid
CID 66774944
2-[4-[[(2-methyl-3-phenylpropyl)-(3,4,5-trimethoxybenzoyl)amino]methyl]phenoxy]acetic acid
CID 66775046
2-[4-[[3-phenylpropyl-(3,4,5-trimethoxybenzoyl)amino]methyl]phenyl]acetic acid
CID 66775075
N-methyl-N-[(3,4,5-trimethoxyphenyl)methyl]benzamide
CID 90854315
3,4,5-trimethoxy-N-[(2R)-1-phenylpropan-2-yl]benzamide
CID 888468

Frequently Asked Questions

What is the IUPAC name of (2S)-N,N-dibenzyl-2-methyl-3-oxo-3-(3,4,5-trimethoxyphenyl)propanamide?
The IUPAC name of (2S)-N,N-dibenzyl-2-methyl-3-oxo-3-(3,4,5-trimethoxyphenyl)propanamide (CID 986606) is (2S)-N,N-dibenzyl-2-methyl-3-oxo-3-(3,4,5-trimethoxyphenyl)propanamide.
What is the SMILES notation for (2S)-N,N-dibenzyl-2-methyl-3-oxo-3-(3,4,5-trimethoxyphenyl)propanamide?
The canonical SMILES for (2S)-N,N-dibenzyl-2-methyl-3-oxo-3-(3,4,5-trimethoxyphenyl)propanamide is COc1cc(C(=O)[C@H](C)C(=O)N(Cc2ccccc2)Cc2ccccc2)cc(OC)c1OC.
What is the InChIKey of (2S)-N,N-dibenzyl-2-methyl-3-oxo-3-(3,4,5-trimethoxyphenyl)propanamide?
The InChIKey is KDYXJDDIUNBTAS-IBGZPJMESA-N. The full InChI is InChI=1S/C27H29NO5/c1-19(25(29)22-15-23(31-2)26(33-4)24(16-22)32-3)27(30)28(17-20-11-7-5-8-12-20)18-21-13-9-6-10-14-21/h5-16,19H,17-18H2,1-4H3/t19-/m0/s1.
What are the key properties of (2S)-N,N-dibenzyl-2-methyl-3-oxo-3-(3,4,5-trimethoxyphenyl)propanamide?
(2S)-N,N-dibenzyl-2-methyl-3-oxo-3-(3,4,5-trimethoxyphenyl)propanamide has a molecular weight of 447.53 g/mol, XLogP of 4.76, 10 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N,N-dibenzyl-2-methyl-3-oxo-3-(3,4,5-trimethoxyphenyl)propanamide is sourced from PubChem (CID 986606), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).