(2S)-2-[4-[[ethoxy(methyl)phosphoryl]methyl]phenoxy]-3,3-diethyl-N-[(1R)-1-(4-methylphenyl)butyl]-4-oxoazetidine-1-carboxamide

C29H41N2O5P — CID 67912467

IUPAC(2S)-2-[4-[[ethoxy(methyl)phosphoryl]methyl]phenoxy]-3,3-diethyl-N-[(1R)-1-(4-methylphenyl)butyl]-4-oxoazetidine-1-carboxamide
SMILESCCC[C@@H](NC(=O)N1C(=O)C(CC)(CC)[C@@H]1Oc1ccc(CP(C)(=O)OCC)cc1)c1ccc(C)cc1
InChIInChI=1S/C29H41N2O5P/c1-7-11-25(23-16-12-21(5)13-17-23)30-28(33)31-26(32)29(8-2,9-3)27(31)36-24-18-14-22(15-19-24)20-37(6,34)35-10-4/h12-19,25,27H,7-11,20H2,1-6H3,(H,30,33)/t25-,27+,37?/m1/s1
InChIKeyYZQIYWIVUYIOES-FQMZPUNJSA-N
MW528.63 g/mol
LogP7.04
Rot. Bonds12

About (2S)-2-[4-[[ethoxy(methyl)phosphoryl]methyl]phenoxy]-3,3-diethyl-N-[(1R)-1-(4-methylphenyl)butyl]-4-oxoazetidine-1-carboxamide

(2S)-2-[4-[[ethoxy(methyl)phosphoryl]methyl]phenoxy]-3,3-diethyl-N-[(1R)-1-(4-methylphenyl)butyl]-4-oxoazetidine-1-carboxamide (PubChem CID 67912467) has the molecular formula C29H41N2O5P and a molecular weight of 528.63 g/mol. Its IUPAC name is (2S)-2-[4-[[ethoxy(methyl)phosphoryl]methyl]phenoxy]-3,3-diethyl-N-[(1R)-1-(4-methylphenyl)butyl]-4-oxoazetidine-1-carboxamide.

Molecular Properties

Compound Name(2S)-2-[4-[[ethoxy(methyl)phosphoryl]methyl]phenoxy]-3,3-diethyl-N-[(1R)-1-(4-methylphenyl)butyl]-4-oxoazetidine-1-carboxamide
PubChem CID67912467
Molecular FormulaC29H41N2O5P
Molecular Weight528.63 g/mol
Exact Mass528.28
IUPAC Name(2S)-2-[4-[[ethoxy(methyl)phosphoryl]methyl]phenoxy]-3,3-diethyl-N-[(1R)-1-(4-methylphenyl)butyl]-4-oxoazetidine-1-carboxamide
SMILESCCC[C@@H](NC(=O)N1C(=O)C(CC)(CC)[C@@H]1Oc1ccc(CP(C)(=O)OCC)cc1)c1ccc(C)cc1
InChIInChI=1S/C29H41N2O5P/c1-7-11-25(23-16-12-21(5)13-17-23)30-28(33)31-26(32)29(8-2,9-3)27(31)36-24-18-14-22(15-19-24)20-37(6,34)35-10-4/h12-19,25,27H,7-11,20H2,1-6H3,(H,30,33)/t25-,27+,37?/m1/s1
InChIKeyYZQIYWIVUYIOES-FQMZPUNJSA-N
XLogP7.04
TPSA84.94 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500528.63
LogP ≤ 57.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phosphor', 'substructure': 'N/A'}

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Related Compounds

1-[4-[(2S)-3,3-diethyl-1-[[(1R)-1-(4-methylphenyl)butyl]carbamoyl]-4-oxoazetidin-2-yl]oxyphenyl]butyl-hydroxy-oxophosphanium
CID 22843336
(2S)-3,3-diethyl-2-[4-[[ethyl(2-methoxyethyl)amino]methyl]phenoxy]-N-[(1R)-1-(4-methylphenyl)butyl]-4-oxoazetidine-1-carboxamide
CID 18391833
4-[(2S)-3,3-diethyl-1-[[(1R)-1-(4-methylphenyl)butyl]carbamoyl]-4-oxoazetidin-2-yl]oxy-2-fluorobenzoic acid
CID 18652818
(2R)-2-[4-[(2S)-3,3-diethyl-1-[[(1S)-1-(4-methylphenyl)butyl]carbamoyl]-4-oxoazetidin-2-yl]oxybenzoyl]oxypropanoic acid
CID 70075675
2-[di(propan-2-yl)amino]ethyl 4-[3,3-diethyl-1-[1-(4-methylphenyl)butylcarbamoyl]-4-oxoazetidin-2-yl]oxybenzoate
CID 70075920
2-(dibutylamino)ethyl 4-[(2S)-3,3-diethyl-1-[[(1R)-1-(4-methylphenyl)butyl]carbamoyl]-4-oxoazetidin-2-yl]oxybenzoate
CID 70076575
(1-oxo-1-phenylmethoxypropan-2-yl) 4-[(2S)-3,3-diethyl-1-[[(1S)-1-(4-methylphenyl)butyl]carbamoyl]-4-oxoazetidin-2-yl]oxybenzoate
CID 57322201
(2S)-3,3-diethyl-2-[4-[(1S)-1-hydroxy-2-methoxyethyl]phenoxy]-N-[(1R)-1-(4-methylphenyl)but-3-enyl]-4-oxoazetidine-1-carboxamide
CID 70070206
4-[(2S)-3,3-diethyl-1-[[(1S)-1-(4-methylphenyl)butyl]carbamoyl]-4-oxoazetidin-2-yl]oxy-2-[2-(dimethylamino)ethyl]benzoic acid
CID 57077287
[2-[(2S)-2-(benzylcarbamoyl)pyrrolidin-1-yl]-2-oxoethyl] 4-[3,3-diethyl-1-[1-(4-methylphenyl)butylcarbamoyl]-4-oxoazetidin-2-yl]oxybenzoate
CID 139673535
(2S)-3,3-diethyl-2-[2-[ethyl-[2-[ethyl(2-methoxyethyl)amino]ethyl]amino]-2-oxoethoxy]-N-[(1R)-1-(4-methylphenyl)butyl]-4-oxoazetidine-1-carboxamide
CID 18655074
2-[2-[2-(diethylamino)ethyl-propylamino]-2-oxoethoxy]-3,3-diethyl-N-[1-(4-methylphenyl)butyl]-4-oxoazetidine-1-carboxamide
CID 57203995

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[4-[[ethoxy(methyl)phosphoryl]methyl]phenoxy]-3,3-diethyl-N-[(1R)-1-(4-methylphenyl)butyl]-4-oxoazetidine-1-carboxamide?
The IUPAC name of (2S)-2-[4-[[ethoxy(methyl)phosphoryl]methyl]phenoxy]-3,3-diethyl-N-[(1R)-1-(4-methylphenyl)butyl]-4-oxoazetidine-1-carboxamide (CID 67912467) is (2S)-2-[4-[[ethoxy(methyl)phosphoryl]methyl]phenoxy]-3,3-diethyl-N-[(1R)-1-(4-methylphenyl)butyl]-4-oxoazetidine-1-carboxamide.
What is the SMILES notation for (2S)-2-[4-[[ethoxy(methyl)phosphoryl]methyl]phenoxy]-3,3-diethyl-N-[(1R)-1-(4-methylphenyl)butyl]-4-oxoazetidine-1-carboxamide?
The canonical SMILES for (2S)-2-[4-[[ethoxy(methyl)phosphoryl]methyl]phenoxy]-3,3-diethyl-N-[(1R)-1-(4-methylphenyl)butyl]-4-oxoazetidine-1-carboxamide is CCC[C@@H](NC(=O)N1C(=O)C(CC)(CC)[C@@H]1Oc1ccc(CP(C)(=O)OCC)cc1)c1ccc(C)cc1.
What is the InChIKey of (2S)-2-[4-[[ethoxy(methyl)phosphoryl]methyl]phenoxy]-3,3-diethyl-N-[(1R)-1-(4-methylphenyl)butyl]-4-oxoazetidine-1-carboxamide?
The InChIKey is YZQIYWIVUYIOES-FQMZPUNJSA-N. The full InChI is InChI=1S/C29H41N2O5P/c1-7-11-25(23-16-12-21(5)13-17-23)30-28(33)31-26(32)29(8-2,9-3)27(31)36-24-18-14-22(15-19-24)20-37(6,34)35-10-4/h12-19,25,27H,7-11,20H2,1-6H3,(H,30,33)/t25-,27+,37?/m1/s1.
What are the key properties of (2S)-2-[4-[[ethoxy(methyl)phosphoryl]methyl]phenoxy]-3,3-diethyl-N-[(1R)-1-(4-methylphenyl)butyl]-4-oxoazetidine-1-carboxamide?
(2S)-2-[4-[[ethoxy(methyl)phosphoryl]methyl]phenoxy]-3,3-diethyl-N-[(1R)-1-(4-methylphenyl)butyl]-4-oxoazetidine-1-carboxamide has a molecular weight of 528.63 g/mol, XLogP of 7.04, 12 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[4-[[ethoxy(methyl)phosphoryl]methyl]phenoxy]-3,3-diethyl-N-[(1R)-1-(4-methylphenyl)butyl]-4-oxoazetidine-1-carboxamide is sourced from PubChem (CID 67912467), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).