(2S)-2-[(2R,3R)-3-benzamido-1-[2-benzhydryloxy-2-oxo-1-(triphenyl-lambda5-phosphanylidene)ethyl]-4-oxoazetidin-2-yl]oxypropanoic acid

C46H39N2O7P — CID 14659865

IUPAC(2S)-2-[(2R,3R)-3-benzamido-1-[2-benzhydryloxy-2-oxo-1-(triphenyl-lambda5-phosphanylidene)ethyl]-4-oxoazetidin-2-yl]oxypropanoic acid
SMILESC[C@H](O[C@@H]1[C@@H](NC(=O)c2ccccc2)C(=O)N1C(C(=O)OC(c1ccccc1)c1ccccc1)=P(c1ccccc1)(c1ccccc1)c1ccccc1)C(=O)O
InChIInChI=1S/C46H39N2O7P/c1-32(45(51)52)54-43-39(47-41(49)35-24-12-4-13-25-35)42(50)48(43)44(46(53)55-40(33-20-8-2-9-21-33)34-22-10-3-11-23-34)56(36-26-14-5-15-27-36,37-28-16-6-17-29-37)38-30-18-7-19-31-38/h2-32,39-40,43H,1H3,(H,47,49)(H,51,52)/t32-,39-,43+/m0/s1
InChIKeyWWXNMWDOURNELK-VWWSXXAGSA-N
MW762.80 g/mol
LogP5.90
Rot. Bonds13

About (2S)-2-[(2R,3R)-3-benzamido-1-[2-benzhydryloxy-2-oxo-1-(triphenyl-lambda5-phosphanylidene)ethyl]-4-oxoazetidin-2-yl]oxypropanoic acid

(2S)-2-[(2R,3R)-3-benzamido-1-[2-benzhydryloxy-2-oxo-1-(triphenyl-lambda5-phosphanylidene)ethyl]-4-oxoazetidin-2-yl]oxypropanoic acid (PubChem CID 14659865) has the molecular formula C46H39N2O7P and a molecular weight of 762.80 g/mol. Its IUPAC name is (2S)-2-[(2R,3R)-3-benzamido-1-[2-benzhydryloxy-2-oxo-1-(triphenyl-lambda5-phosphanylidene)ethyl]-4-oxoazetidin-2-yl]oxypropanoic acid.

Molecular Properties

Compound Name(2S)-2-[(2R,3R)-3-benzamido-1-[2-benzhydryloxy-2-oxo-1-(triphenyl-lambda5-phosphanylidene)ethyl]-4-oxoazetidin-2-yl]oxypropanoic acid
PubChem CID14659865
Molecular FormulaC46H39N2O7P
Molecular Weight762.80 g/mol
Exact Mass762.25
IUPAC Name(2S)-2-[(2R,3R)-3-benzamido-1-[2-benzhydryloxy-2-oxo-1-(triphenyl-lambda5-phosphanylidene)ethyl]-4-oxoazetidin-2-yl]oxypropanoic acid
SMILESC[C@H](O[C@@H]1[C@@H](NC(=O)c2ccccc2)C(=O)N1C(C(=O)OC(c1ccccc1)c1ccccc1)=P(c1ccccc1)(c1ccccc1)c1ccccc1)C(=O)O
InChIInChI=1S/C46H39N2O7P/c1-32(45(51)52)54-43-39(47-41(49)35-24-12-4-13-25-35)42(50)48(43)44(46(53)55-40(33-20-8-2-9-21-33)34-22-10-3-11-23-34)56(36-26-14-5-15-27-36,37-28-16-6-17-29-37)38-30-18-7-19-31-38/h2-32,39-40,43H,1H3,(H,47,49)(H,51,52)/t32-,39-,43+/m0/s1
InChIKeyWWXNMWDOURNELK-VWWSXXAGSA-N
XLogP5.90
TPSA122.24 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds13
Heavy Atoms56
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500762.80
LogP ≤ 55.90
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

benzhydryl 2-[(2R,3R)-3-benzamido-2-[(2R)-1-ethoxy-1-oxopropan-2-yl]oxy-4-oxoazetidin-1-yl]-3-methylbut-2-enoate
CID 14659823
benzhydryl 2-[(2R,3R)-3-benzamido-2-[(2S)-4-(1-methyltetrazol-5-yl)sulfanyl-3-oxobutan-2-yl]oxyazetidin-1-yl]-2-(triphenyl-λ5-phosphanylidene)acetate
CID 154477100
benzhydryl 2-(2-oxoazetidin-1-yl)-2-(triphenyl-λ5-phosphanylidene)acetate
CID 88721240
1-(1-benzhydryloxy-3-methyl-1-oxobut-2-en-2-yl)-3-[(4-methylbenzoyl)amino]-4-oxoazetidine-2-sulfinic acid
CID 13424498
1-(1-benzhydryloxy-3-methyl-1,4-dioxobut-2-en-2-yl)-3-[(4-methylbenzoyl)amino]-4-oxoazetidine-2-sulfinic acid
CID 88670756
benzhydryl (2R,3R,6R,7R)-7-benzamido-3-hydroxy-3-methyl-8-oxo-5-oxa-1-azabicyclo[4.2.0]octane-2-carboxylate
CID 13224498
benzhydryl (2S,4S,5R,6R)-6-benzamido-3,3-dimethyl-4,7-dioxo-4λ4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate
CID 56609994
tert-butyl 2-[(2R,3R)-2-(2-hydroxypropylsulfanyl)-4-oxo-3-[(2-phenylacetyl)amino]azetidin-1-yl]-2-(triphenyl-λ5-phosphanylidene)acetate
CID 88795978
benzhydryl 2-[(2R)-2-acetyloxy-3-benzamido-4-oxoazetidin-1-yl]-2-[4-(oxan-2-yloxy)phenyl]acetate
CID 22807115
benzhydryl (2R,6R,7R)-7-benzamido-3-methylidene-8-oxo-5-oxa-1-azabicyclo[4.2.0]octane-2-carboxylate
CID 13065547
benzhydryl 2-[(3S)-2-chloro-4-oxo-3-(2,2,2-trichloroethoxycarbonylamino)azetidin-1-yl]-3-methylbut-2-enoate
CID 22788798
benzhydryl 2-[2-(3-bromoprop-2-ynoxy)-4-oxo-3-[(2-phenylacetyl)amino]azetidin-1-yl]-3-methylbut-2-enoate
CID 12907519

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[(2R,3R)-3-benzamido-1-[2-benzhydryloxy-2-oxo-1-(triphenyl-lambda5-phosphanylidene)ethyl]-4-oxoazetidin-2-yl]oxypropanoic acid?
The IUPAC name of (2S)-2-[(2R,3R)-3-benzamido-1-[2-benzhydryloxy-2-oxo-1-(triphenyl-lambda5-phosphanylidene)ethyl]-4-oxoazetidin-2-yl]oxypropanoic acid (CID 14659865) is (2S)-2-[(2R,3R)-3-benzamido-1-[2-benzhydryloxy-2-oxo-1-(triphenyl-lambda5-phosphanylidene)ethyl]-4-oxoazetidin-2-yl]oxypropanoic acid.
What is the SMILES notation for (2S)-2-[(2R,3R)-3-benzamido-1-[2-benzhydryloxy-2-oxo-1-(triphenyl-lambda5-phosphanylidene)ethyl]-4-oxoazetidin-2-yl]oxypropanoic acid?
The canonical SMILES for (2S)-2-[(2R,3R)-3-benzamido-1-[2-benzhydryloxy-2-oxo-1-(triphenyl-lambda5-phosphanylidene)ethyl]-4-oxoazetidin-2-yl]oxypropanoic acid is C[C@H](O[C@@H]1[C@@H](NC(=O)c2ccccc2)C(=O)N1C(C(=O)OC(c1ccccc1)c1ccccc1)=P(c1ccccc1)(c1ccccc1)c1ccccc1)C(=O)O.
What is the InChIKey of (2S)-2-[(2R,3R)-3-benzamido-1-[2-benzhydryloxy-2-oxo-1-(triphenyl-lambda5-phosphanylidene)ethyl]-4-oxoazetidin-2-yl]oxypropanoic acid?
The InChIKey is WWXNMWDOURNELK-VWWSXXAGSA-N. The full InChI is InChI=1S/C46H39N2O7P/c1-32(45(51)52)54-43-39(47-41(49)35-24-12-4-13-25-35)42(50)48(43)44(46(53)55-40(33-20-8-2-9-21-33)34-22-10-3-11-23-34)56(36-26-14-5-15-27-36,37-28-16-6-17-29-37)38-30-18-7-19-31-38/h2-32,39-40,43H,1H3,(H,47,49)(H,51,52)/t32-,39-,43+/m0/s1.
What are the key properties of (2S)-2-[(2R,3R)-3-benzamido-1-[2-benzhydryloxy-2-oxo-1-(triphenyl-lambda5-phosphanylidene)ethyl]-4-oxoazetidin-2-yl]oxypropanoic acid?
(2S)-2-[(2R,3R)-3-benzamido-1-[2-benzhydryloxy-2-oxo-1-(triphenyl-lambda5-phosphanylidene)ethyl]-4-oxoazetidin-2-yl]oxypropanoic acid has a molecular weight of 762.80 g/mol, XLogP of 5.90, 13 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[(2R,3R)-3-benzamido-1-[2-benzhydryloxy-2-oxo-1-(triphenyl-lambda5-phosphanylidene)ethyl]-4-oxoazetidin-2-yl]oxypropanoic acid is sourced from PubChem (CID 14659865), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).