1-[4-[(2S)-3,3-diethyl-1-[[(1R)-1-(4-methylphenyl)butyl]carbamoyl]-4-oxoazetidin-2-yl]oxyphenyl]butyl-hydroxy-oxophosphanium

About 1-[4-[(2S)-3,3-diethyl-1-[[(1R)-1-(4-methylphenyl)butyl]carbamoyl]-4-oxoazetidin-2-yl]oxyphenyl]butyl-hydroxy-oxophosphanium

1-[4-[(2S)-3,3-diethyl-1-[[(1R)-1-(4-methylphenyl)butyl]carbamoyl]-4-oxoazetidin-2-yl]oxyphenyl]butyl-hydroxy-oxophosphanium (PubChem CID 22843336) has the molecular formula C29H40N2O5P+ and a molecular weight of 527.62 g/mol. Its IUPAC name is 1-[4-[(2S)-3,3-diethyl-1-[[(1R)-1-(4-methylphenyl)butyl]carbamoyl]-4-oxoazetidin-2-yl]oxyphenyl]butyl-hydroxy-oxophosphanium.

Molecular Properties

Compound Name	1-[4-[(2S)-3,3-diethyl-1-[[(1R)-1-(4-methylphenyl)butyl]carbamoyl]-4-oxoazetidin-2-yl]oxyphenyl]butyl-hydroxy-oxophosphanium
PubChem CID	22843336
Molecular Formula	C29H40N2O5P+
Molecular Weight	527.62 g/mol
Exact Mass	527.27
IUPAC Name	1-[4-[(2S)-3,3-diethyl-1-[[(1R)-1-(4-methylphenyl)butyl]carbamoyl]-4-oxoazetidin-2-yl]oxyphenyl]butyl-hydroxy-oxophosphanium
SMILES	CCCC(c1ccc(O[C@@H]2N(C(=O)N[C@H](CCC)c3ccc(C)cc3)C(=O)C2(CC)CC)cc1)[P+](=O)O
InChI	InChI=1S/C29H39N2O5P/c1-6-10-24(21-14-12-20(5)13-15-21)30-28(33)31-26(32)29(8-3,9-4)27(31)36-23-18-16-22(17-19-23)25(11-7-2)37(34)35/h12-19,24-25,27H,6-11H2,1-5H3,(H-,30,33,34,35)/p+1/t24-,25?,27+/m1/s1
InChIKey	GFBQGDYLWIRFKP-LODWVWCYSA-O
XLogP	7.18
TPSA	95.94 Å²
H-Bond Donors	2
H-Bond Acceptors	4
Rotatable Bonds	12
Heavy Atoms	37
Complexity	—

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	527.62
LogP ≤ 5	7.18
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Related Compounds

Frequently Asked Questions

What is the IUPAC name of 1-[4-[(2S)-3,3-diethyl-1-[[(1R)-1-(4-methylphenyl)butyl]carbamoyl]-4-oxoazetidin-2-yl]oxyphenyl]butyl-hydroxy-oxophosphanium?

The IUPAC name of 1-[4-[(2S)-3,3-diethyl-1-[[(1R)-1-(4-methylphenyl)butyl]carbamoyl]-4-oxoazetidin-2-yl]oxyphenyl]butyl-hydroxy-oxophosphanium (CID 22843336) is 1-[4-[(2S)-3,3-diethyl-1-[[(1R)-1-(4-methylphenyl)butyl]carbamoyl]-4-oxoazetidin-2-yl]oxyphenyl]butyl-hydroxy-oxophosphanium.

What is the SMILES notation for 1-[4-[(2S)-3,3-diethyl-1-[[(1R)-1-(4-methylphenyl)butyl]carbamoyl]-4-oxoazetidin-2-yl]oxyphenyl]butyl-hydroxy-oxophosphanium?

The canonical SMILES for 1-[4-[(2S)-3,3-diethyl-1-[[(1R)-1-(4-methylphenyl)butyl]carbamoyl]-4-oxoazetidin-2-yl]oxyphenyl]butyl-hydroxy-oxophosphanium is CCCC(c1ccc(O[C@@H]2N(C(=O)N[C@H](CCC)c3ccc(C)cc3)C(=O)C2(CC)CC)cc1)[P+](=O)O.

What is the InChIKey of 1-[4-[(2S)-3,3-diethyl-1-[[(1R)-1-(4-methylphenyl)butyl]carbamoyl]-4-oxoazetidin-2-yl]oxyphenyl]butyl-hydroxy-oxophosphanium?

The InChIKey is GFBQGDYLWIRFKP-LODWVWCYSA-O. The full InChI is InChI=1S/C29H39N2O5P/c1-6-10-24(21-14-12-20(5)13-15-21)30-28(33)31-26(32)29(8-3,9-4)27(31)36-23-18-16-22(17-19-23)25(11-7-2)37(34)35/h12-19,24-25,27H,6-11H2,1-5H3,(H-,30,33,34,35)/p+1/t24-,25?,27+/m1/s1.

What are the key properties of 1-[4-[(2S)-3,3-diethyl-1-[[(1R)-1-(4-methylphenyl)butyl]carbamoyl]-4-oxoazetidin-2-yl]oxyphenyl]butyl-hydroxy-oxophosphanium?

1-[4-[(2S)-3,3-diethyl-1-[[(1R)-1-(4-methylphenyl)butyl]carbamoyl]-4-oxoazetidin-2-yl]oxyphenyl]butyl-hydroxy-oxophosphanium has a molecular weight of 527.62 g/mol, XLogP of 7.18, 12 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[4-[(2S)-3,3-diethyl-1-[[(1R)-1-(4-methylphenyl)butyl]carbamoyl]-4-oxoazetidin-2-yl]oxyphenyl]butyl-hydroxy-oxophosphanium is sourced from PubChem (CID 22843336), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).