benzhydryl 2-[2-(3-bromoprop-2-ynoxy)-4-oxo-3-[(2-phenylacetyl)amino]azetidin-1-yl]-3-methylbut-2-enoate

C32H29BrN2O5 — CID 12907519

IUPACbenzhydryl 2-[2-(3-bromoprop-2-ynoxy)-4-oxo-3-[(2-phenylacetyl)amino]azetidin-1-yl]-3-methylbut-2-enoate
SMILESCC(C)=C(C(=O)OC(c1ccccc1)c1ccccc1)N1C(=O)C(NC(=O)Cc2ccccc2)C1OCC#CBr
InChIInChI=1S/C32H29BrN2O5/c1-22(2)28(32(38)40-29(24-15-8-4-9-16-24)25-17-10-5-11-18-25)35-30(37)27(31(35)39-20-12-19-33)34-26(36)21-23-13-6-3-7-14-23/h3-11,13-18,27,29,31H,20-21H2,1-2H3,(H,34,36)
InChIKeyGUHIRUBCIFAVOU-UHFFFAOYSA-N
MW601.50 g/mol
LogP4.88
Rot. Bonds10

About benzhydryl 2-[2-(3-bromoprop-2-ynoxy)-4-oxo-3-[(2-phenylacetyl)amino]azetidin-1-yl]-3-methylbut-2-enoate

benzhydryl 2-[2-(3-bromoprop-2-ynoxy)-4-oxo-3-[(2-phenylacetyl)amino]azetidin-1-yl]-3-methylbut-2-enoate (PubChem CID 12907519) has the molecular formula C32H29BrN2O5 and a molecular weight of 601.50 g/mol. Its IUPAC name is benzhydryl 2-[2-(3-bromoprop-2-ynoxy)-4-oxo-3-[(2-phenylacetyl)amino]azetidin-1-yl]-3-methylbut-2-enoate.

Molecular Properties

Compound Namebenzhydryl 2-[2-(3-bromoprop-2-ynoxy)-4-oxo-3-[(2-phenylacetyl)amino]azetidin-1-yl]-3-methylbut-2-enoate
PubChem CID12907519
Molecular FormulaC32H29BrN2O5
Molecular Weight601.50 g/mol
Exact Mass600.13
IUPAC Namebenzhydryl 2-[2-(3-bromoprop-2-ynoxy)-4-oxo-3-[(2-phenylacetyl)amino]azetidin-1-yl]-3-methylbut-2-enoate
SMILESCC(C)=C(C(=O)OC(c1ccccc1)c1ccccc1)N1C(=O)C(NC(=O)Cc2ccccc2)C1OCC#CBr
InChIInChI=1S/C32H29BrN2O5/c1-22(2)28(32(38)40-29(24-15-8-4-9-16-24)25-17-10-5-11-18-25)35-30(37)27(31(35)39-20-12-19-33)34-26(36)21-23-13-6-3-7-14-23/h3-11,13-18,27,29,31H,20-21H2,1-2H3,(H,34,36)
InChIKeyGUHIRUBCIFAVOU-UHFFFAOYSA-N
XLogP4.88
TPSA84.94 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500601.50
LogP ≤ 54.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', '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-[(2S,3R)-2-(2,2-diethoxypropoxy)-4-oxo-3-[(2-phenylacetyl)amino]azetidin-1-yl]-3-methylbut-2-enoate
CID 70564497
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,4S)-3-methoxy-2-oxo-3-[(2-phenylacetyl)amino]-4-prop-2-ynoxyazetidin-1-yl]-3-methylbut-2-enoate
CID 88677094
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-[(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
1-(1-benzhydryloxy-3-methyl-1-oxobut-2-en-2-yl)-3-[(4-methylbenzoyl)amino]-4-oxoazetidine-2-sulfinic acid
CID 13424498
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)-3,3-dimethyl-7-oxo-6-[(2-phenylacetyl)amino]-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate
CID 90474570
trimethylsilyl 2-[2-(4,4-dimethyl-2,6-dioxopiperidin-1-yl)sulfanyl-4-oxo-3-[(2-phenylacetyl)amino]azetidin-1-yl]-3-methylbut-2-enoate
CID 54423290

Frequently Asked Questions

What is the IUPAC name of benzhydryl 2-[2-(3-bromoprop-2-ynoxy)-4-oxo-3-[(2-phenylacetyl)amino]azetidin-1-yl]-3-methylbut-2-enoate?
The IUPAC name of benzhydryl 2-[2-(3-bromoprop-2-ynoxy)-4-oxo-3-[(2-phenylacetyl)amino]azetidin-1-yl]-3-methylbut-2-enoate (CID 12907519) is benzhydryl 2-[2-(3-bromoprop-2-ynoxy)-4-oxo-3-[(2-phenylacetyl)amino]azetidin-1-yl]-3-methylbut-2-enoate.
What is the SMILES notation for benzhydryl 2-[2-(3-bromoprop-2-ynoxy)-4-oxo-3-[(2-phenylacetyl)amino]azetidin-1-yl]-3-methylbut-2-enoate?
The canonical SMILES for benzhydryl 2-[2-(3-bromoprop-2-ynoxy)-4-oxo-3-[(2-phenylacetyl)amino]azetidin-1-yl]-3-methylbut-2-enoate is CC(C)=C(C(=O)OC(c1ccccc1)c1ccccc1)N1C(=O)C(NC(=O)Cc2ccccc2)C1OCC#CBr.
What is the InChIKey of benzhydryl 2-[2-(3-bromoprop-2-ynoxy)-4-oxo-3-[(2-phenylacetyl)amino]azetidin-1-yl]-3-methylbut-2-enoate?
The InChIKey is GUHIRUBCIFAVOU-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H29BrN2O5/c1-22(2)28(32(38)40-29(24-15-8-4-9-16-24)25-17-10-5-11-18-25)35-30(37)27(31(35)39-20-12-19-33)34-26(36)21-23-13-6-3-7-14-23/h3-11,13-18,27,29,31H,20-21H2,1-2H3,(H,34,36).
What are the key properties of benzhydryl 2-[2-(3-bromoprop-2-ynoxy)-4-oxo-3-[(2-phenylacetyl)amino]azetidin-1-yl]-3-methylbut-2-enoate?
benzhydryl 2-[2-(3-bromoprop-2-ynoxy)-4-oxo-3-[(2-phenylacetyl)amino]azetidin-1-yl]-3-methylbut-2-enoate has a molecular weight of 601.50 g/mol, XLogP of 4.88, 10 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for benzhydryl 2-[2-(3-bromoprop-2-ynoxy)-4-oxo-3-[(2-phenylacetyl)amino]azetidin-1-yl]-3-methylbut-2-enoate is sourced from PubChem (CID 12907519), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).