benzhydryl 2-[(2S,3R)-2-(2,2-diethoxypropoxy)-4-oxo-3-[(2-phenylacetyl)amino]azetidin-1-yl]-3-methylbut-2-enoate

C36H42N2O7 — CID 70564497

IUPACbenzhydryl 2-[(2S,3R)-2-(2,2-diethoxypropoxy)-4-oxo-3-[(2-phenylacetyl)amino]azetidin-1-yl]-3-methylbut-2-enoate
SMILESCCOC(C)(CO[C@H]1[C@@H](NC(=O)Cc2ccccc2)C(=O)N1C(C(=O)OC(c1ccccc1)c1ccccc1)=C(C)C)OCC
InChIInChI=1S/C36H42N2O7/c1-6-43-36(5,44-7-2)24-42-34-30(37-29(39)23-26-17-11-8-12-18-26)33(40)38(34)31(25(3)4)35(41)45-32(27-19-13-9-14-20-27)28-21-15-10-16-22-28/h8-22,30,32,34H,6-7,23-24H2,1-5H3,(H,37,39)/t30-,34-/m0/s1
InChIKeyWKKMBCJVEUTMQG-NHZFLZHXSA-N
MW614.74 g/mol
LogP5.31
Rot. Bonds15

About benzhydryl 2-[(2S,3R)-2-(2,2-diethoxypropoxy)-4-oxo-3-[(2-phenylacetyl)amino]azetidin-1-yl]-3-methylbut-2-enoate

benzhydryl 2-[(2S,3R)-2-(2,2-diethoxypropoxy)-4-oxo-3-[(2-phenylacetyl)amino]azetidin-1-yl]-3-methylbut-2-enoate (PubChem CID 70564497) has the molecular formula C36H42N2O7 and a molecular weight of 614.74 g/mol. Its IUPAC name is benzhydryl 2-[(2S,3R)-2-(2,2-diethoxypropoxy)-4-oxo-3-[(2-phenylacetyl)amino]azetidin-1-yl]-3-methylbut-2-enoate.

Molecular Properties

Compound Namebenzhydryl 2-[(2S,3R)-2-(2,2-diethoxypropoxy)-4-oxo-3-[(2-phenylacetyl)amino]azetidin-1-yl]-3-methylbut-2-enoate
PubChem CID70564497
Molecular FormulaC36H42N2O7
Molecular Weight614.74 g/mol
Exact Mass614.30
IUPAC Namebenzhydryl 2-[(2S,3R)-2-(2,2-diethoxypropoxy)-4-oxo-3-[(2-phenylacetyl)amino]azetidin-1-yl]-3-methylbut-2-enoate
SMILESCCOC(C)(CO[C@H]1[C@@H](NC(=O)Cc2ccccc2)C(=O)N1C(C(=O)OC(c1ccccc1)c1ccccc1)=C(C)C)OCC
InChIInChI=1S/C36H42N2O7/c1-6-43-36(5,44-7-2)24-42-34-30(37-29(39)23-26-17-11-8-12-18-26)33(40)38(34)31(25(3)4)35(41)45-32(27-19-13-9-14-20-27)28-21-15-10-16-22-28/h8-22,30,32,34H,6-7,23-24H2,1-5H3,(H,37,39)/t30-,34-/m0/s1
InChIKeyWKKMBCJVEUTMQG-NHZFLZHXSA-N
XLogP5.31
TPSA103.40 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds15
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500614.74
LogP ≤ 55.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

benzhydryl 3-methyl-2-[2-oxo-3-[(2-phenylacetyl)amino]-4-prop-2-ynoxyazetidin-1-yl]but-2-enoate
CID 12907505
benzhydryl 3-methyl-2-[(3R,4S)-2-oxo-3-[(2-phenylacetyl)amino]-4-prop-2-ynoxyazetidin-1-yl]but-2-enoate
CID 88677106
benzhydryl 2-[2-(3-bromoprop-2-ynoxy)-4-oxo-3-[(2-phenylacetyl)amino]azetidin-1-yl]-3-methylbut-2-enoate
CID 12907519
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-[(3S)-2-chloro-4-oxo-3-(2,2,2-trichloroethoxycarbonylamino)azetidin-1-yl]-3-methylbut-2-enoate
CID 22788798
benzhydryl 2-[(3S,4S)-3-methoxy-2-oxo-3-[(2-phenylacetyl)amino]-4-prop-2-ynoxyazetidin-1-yl]-3-methylbut-2-enoate
CID 88677094
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
benzhydryl 2-[(2R,3S)-3-amino-2-chloro-4-oxoazetidin-1-yl]-3-methylbut-2-enoate
CID 22796574
benzyl 3-methyl-2-[(3S,4S)-2-oxo-3-[(2-phenoxyacetyl)amino]-4-[2-(2-phenoxyacetyl)oxyethoxy]azetidin-1-yl]but-2-enoate
CID 12961437
benzhydryl (6R,7R)-4-acetyloxy-8-oxo-7-[(2-phenylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]octane-2-carboxylate
CID 139625091
1-(1-benzhydryloxy-3-methyl-1-oxobut-2-en-2-yl)-3-[(4-methylbenzoyl)amino]-4-oxoazetidine-2-sulfinic acid
CID 13424498
benzhydryl (6R)-3,3-dimethyl-7-oxo-6-[(2-phenylacetyl)amino]-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate
CID 90474570

Frequently Asked Questions

What is the IUPAC name of benzhydryl 2-[(2S,3R)-2-(2,2-diethoxypropoxy)-4-oxo-3-[(2-phenylacetyl)amino]azetidin-1-yl]-3-methylbut-2-enoate?
The IUPAC name of benzhydryl 2-[(2S,3R)-2-(2,2-diethoxypropoxy)-4-oxo-3-[(2-phenylacetyl)amino]azetidin-1-yl]-3-methylbut-2-enoate (CID 70564497) is benzhydryl 2-[(2S,3R)-2-(2,2-diethoxypropoxy)-4-oxo-3-[(2-phenylacetyl)amino]azetidin-1-yl]-3-methylbut-2-enoate.
What is the SMILES notation for benzhydryl 2-[(2S,3R)-2-(2,2-diethoxypropoxy)-4-oxo-3-[(2-phenylacetyl)amino]azetidin-1-yl]-3-methylbut-2-enoate?
The canonical SMILES for benzhydryl 2-[(2S,3R)-2-(2,2-diethoxypropoxy)-4-oxo-3-[(2-phenylacetyl)amino]azetidin-1-yl]-3-methylbut-2-enoate is CCOC(C)(CO[C@H]1[C@@H](NC(=O)Cc2ccccc2)C(=O)N1C(C(=O)OC(c1ccccc1)c1ccccc1)=C(C)C)OCC.
What is the InChIKey of benzhydryl 2-[(2S,3R)-2-(2,2-diethoxypropoxy)-4-oxo-3-[(2-phenylacetyl)amino]azetidin-1-yl]-3-methylbut-2-enoate?
The InChIKey is WKKMBCJVEUTMQG-NHZFLZHXSA-N. The full InChI is InChI=1S/C36H42N2O7/c1-6-43-36(5,44-7-2)24-42-34-30(37-29(39)23-26-17-11-8-12-18-26)33(40)38(34)31(25(3)4)35(41)45-32(27-19-13-9-14-20-27)28-21-15-10-16-22-28/h8-22,30,32,34H,6-7,23-24H2,1-5H3,(H,37,39)/t30-,34-/m0/s1.
What are the key properties of benzhydryl 2-[(2S,3R)-2-(2,2-diethoxypropoxy)-4-oxo-3-[(2-phenylacetyl)amino]azetidin-1-yl]-3-methylbut-2-enoate?
benzhydryl 2-[(2S,3R)-2-(2,2-diethoxypropoxy)-4-oxo-3-[(2-phenylacetyl)amino]azetidin-1-yl]-3-methylbut-2-enoate has a molecular weight of 614.74 g/mol, XLogP of 5.31, 15 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for benzhydryl 2-[(2S,3R)-2-(2,2-diethoxypropoxy)-4-oxo-3-[(2-phenylacetyl)amino]azetidin-1-yl]-3-methylbut-2-enoate is sourced from PubChem (CID 70564497), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).