benzhydryl 2-[(2R,3R)-3-benzamido-2-[(2R)-1-ethoxy-1-oxopropan-2-yl]oxy-4-oxoazetidin-1-yl]-3-methylbut-2-enoate

C33H34N2O7 — CID 14659823

IUPACbenzhydryl 2-[(2R,3R)-3-benzamido-2-[(2R)-1-ethoxy-1-oxopropan-2-yl]oxy-4-oxoazetidin-1-yl]-3-methylbut-2-enoate
SMILESCCOC(=O)[C@@H](C)O[C@@H]1[C@@H](NC(=O)c2ccccc2)C(=O)N1C(C(=O)OC(c1ccccc1)c1ccccc1)=C(C)C
InChIInChI=1S/C33H34N2O7/c1-5-40-32(38)22(4)41-31-26(34-29(36)25-19-13-8-14-20-25)30(37)35(31)27(21(2)3)33(39)42-28(23-15-9-6-10-16-23)24-17-11-7-12-18-24/h6-20,22,26,28,31H,5H2,1-4H3,(H,34,36)/t22-,26+,31-/m1/s1
InChIKeyZVOHGSDCSVCMKB-LQBPKLIOSA-N
MW570.64 g/mol
LogP4.55
Rot. Bonds11

About benzhydryl 2-[(2R,3R)-3-benzamido-2-[(2R)-1-ethoxy-1-oxopropan-2-yl]oxy-4-oxoazetidin-1-yl]-3-methylbut-2-enoate

benzhydryl 2-[(2R,3R)-3-benzamido-2-[(2R)-1-ethoxy-1-oxopropan-2-yl]oxy-4-oxoazetidin-1-yl]-3-methylbut-2-enoate (PubChem CID 14659823) has the molecular formula C33H34N2O7 and a molecular weight of 570.64 g/mol. Its IUPAC name is benzhydryl 2-[(2R,3R)-3-benzamido-2-[(2R)-1-ethoxy-1-oxopropan-2-yl]oxy-4-oxoazetidin-1-yl]-3-methylbut-2-enoate.

Molecular Properties

Compound Namebenzhydryl 2-[(2R,3R)-3-benzamido-2-[(2R)-1-ethoxy-1-oxopropan-2-yl]oxy-4-oxoazetidin-1-yl]-3-methylbut-2-enoate
PubChem CID14659823
Molecular FormulaC33H34N2O7
Molecular Weight570.64 g/mol
Exact Mass570.24
IUPAC Namebenzhydryl 2-[(2R,3R)-3-benzamido-2-[(2R)-1-ethoxy-1-oxopropan-2-yl]oxy-4-oxoazetidin-1-yl]-3-methylbut-2-enoate
SMILESCCOC(=O)[C@@H](C)O[C@@H]1[C@@H](NC(=O)c2ccccc2)C(=O)N1C(C(=O)OC(c1ccccc1)c1ccccc1)=C(C)C
InChIInChI=1S/C33H34N2O7/c1-5-40-32(38)22(4)41-31-26(34-29(36)25-19-13-8-14-20-25)30(37)35(31)27(21(2)3)33(39)42-28(23-15-9-6-10-16-23)24-17-11-7-12-18-24/h6-20,22,26,28,31H,5H2,1-4H3,(H,34,36)/t22-,26+,31-/m1/s1
InChIKeyZVOHGSDCSVCMKB-LQBPKLIOSA-N
XLogP4.55
TPSA111.24 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500570.64
LogP ≤ 54.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze benzhydryl 2-[(2R,3R)-3-benzamido-2-[(2R)-1-ethoxy-1-oxopropan-2-yl]oxy-4-oxoazetidin-1-yl]-3-methylbut-2-enoate with MolForge

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Launch Full Analysis

Related Compounds

(2S)-2-[(2R,3R)-3-benzamido-1-[2-benzhydryloxy-2-oxo-1-(triphenyl-lambda5-phosphanylidene)ethyl]-4-oxoazetidin-2-yl]oxypropanoic acid
CID 14659865
1-(1-benzhydryloxy-3-methyl-1-oxobut-2-en-2-yl)-3-[(4-methylbenzoyl)amino]-4-oxoazetidine-2-sulfinic acid
CID 13424498
benzhydryl 2-[2-(3-bromoprop-2-ynoxy)-4-oxo-3-[(2-phenylacetyl)amino]azetidin-1-yl]-3-methylbut-2-enoate
CID 12907519
benzhydryl 2-[(2S,3R)-2-(2,2-diethoxypropoxy)-4-oxo-3-[(2-phenylacetyl)amino]azetidin-1-yl]-3-methylbut-2-enoate
CID 70564497
benzhydryl 3-methyl-2-[(3R,4S)-2-oxo-3-[(2-phenylacetyl)amino]-4-prop-2-ynoxyazetidin-1-yl]but-2-enoate
CID 88677106
benzhydryl 3-methyl-2-[2-oxo-3-[(2-phenylacetyl)amino]-4-prop-2-ynoxyazetidin-1-yl]but-2-enoate
CID 12907505
benzhydryl 2-[(3S)-2-chloro-4-oxo-3-(2,2,2-trichloroethoxycarbonylamino)azetidin-1-yl]-3-methylbut-2-enoate
CID 22788798
benzhydryl 2-[(2R,3S)-3-amino-2-chloro-4-oxoazetidin-1-yl]-3-methylbut-2-enoate
CID 22796574
1-(1-benzhydryloxy-3-methyl-1,4-dioxobut-2-en-2-yl)-3-[(4-methylbenzoyl)amino]-4-oxoazetidine-2-sulfinic acid
CID 88670756
benzhydryl 2-[(2R,3R)-3-amino-2-methylsulfanyl-4-oxoazetidin-1-yl]-3-methylbut-2-enoate
CID 22807044
benzhydryl 2-(3-amino-2-methylsulfanyl-4-oxoazetidin-1-yl)-3-methylbut-2-enoate
CID 20544889
benzhydryl 2-[(2R,3S)-3-[(3-benzhydryloxy-3-oxo-2-phenylpropanoyl)amino]-2-[3-(1-methyltetrazol-5-yl)sulfanyl-2-oxopropoxy]-4-oxoazetidin-1-yl]-3-methylbut-2-enoate
CID 70547987

Frequently Asked Questions

What is the IUPAC name of benzhydryl 2-[(2R,3R)-3-benzamido-2-[(2R)-1-ethoxy-1-oxopropan-2-yl]oxy-4-oxoazetidin-1-yl]-3-methylbut-2-enoate?
The IUPAC name of 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) is benzhydryl 2-[(2R,3R)-3-benzamido-2-[(2R)-1-ethoxy-1-oxopropan-2-yl]oxy-4-oxoazetidin-1-yl]-3-methylbut-2-enoate.
What is the SMILES notation for benzhydryl 2-[(2R,3R)-3-benzamido-2-[(2R)-1-ethoxy-1-oxopropan-2-yl]oxy-4-oxoazetidin-1-yl]-3-methylbut-2-enoate?
The canonical SMILES for benzhydryl 2-[(2R,3R)-3-benzamido-2-[(2R)-1-ethoxy-1-oxopropan-2-yl]oxy-4-oxoazetidin-1-yl]-3-methylbut-2-enoate is CCOC(=O)[C@@H](C)O[C@@H]1[C@@H](NC(=O)c2ccccc2)C(=O)N1C(C(=O)OC(c1ccccc1)c1ccccc1)=C(C)C.
What is the InChIKey of benzhydryl 2-[(2R,3R)-3-benzamido-2-[(2R)-1-ethoxy-1-oxopropan-2-yl]oxy-4-oxoazetidin-1-yl]-3-methylbut-2-enoate?
The InChIKey is ZVOHGSDCSVCMKB-LQBPKLIOSA-N. The full InChI is InChI=1S/C33H34N2O7/c1-5-40-32(38)22(4)41-31-26(34-29(36)25-19-13-8-14-20-25)30(37)35(31)27(21(2)3)33(39)42-28(23-15-9-6-10-16-23)24-17-11-7-12-18-24/h6-20,22,26,28,31H,5H2,1-4H3,(H,34,36)/t22-,26+,31-/m1/s1.
What are the key properties of benzhydryl 2-[(2R,3R)-3-benzamido-2-[(2R)-1-ethoxy-1-oxopropan-2-yl]oxy-4-oxoazetidin-1-yl]-3-methylbut-2-enoate?
benzhydryl 2-[(2R,3R)-3-benzamido-2-[(2R)-1-ethoxy-1-oxopropan-2-yl]oxy-4-oxoazetidin-1-yl]-3-methylbut-2-enoate has a molecular weight of 570.64 g/mol, XLogP of 4.55, 11 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for benzhydryl 2-[(2R,3R)-3-benzamido-2-[(2R)-1-ethoxy-1-oxopropan-2-yl]oxy-4-oxoazetidin-1-yl]-3-methylbut-2-enoate is sourced from PubChem (CID 14659823), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).