benzhydryl 2-[(3S,4S)-3-methoxy-2-oxo-3-[(2-phenylacetyl)amino]-4-prop-2-ynoxyazetidin-1-yl]-3-methylbut-2-enoate

C33H32N2O6 — CID 88677094

IUPACbenzhydryl 2-[(3S,4S)-3-methoxy-2-oxo-3-[(2-phenylacetyl)amino]-4-prop-2-ynoxyazetidin-1-yl]-3-methylbut-2-enoate
SMILESC#CCO[C@@H]1N(C(C(=O)OC(c2ccccc2)c2ccccc2)=C(C)C)C(=O)[C@@]1(NC(=O)Cc1ccccc1)OC
InChIInChI=1S/C33H32N2O6/c1-5-21-40-32-33(39-4,34-27(36)22-24-15-9-6-10-16-24)31(38)35(32)28(23(2)3)30(37)41-29(25-17-11-7-12-18-25)26-19-13-8-14-20-26/h1,6-20,29,32H,21-22H2,2-4H3,(H,34,36)/t32-,33+/m0/s1
InChIKeyHZPOXONASGDNOA-JHOUSYSJSA-N
MW552.63 g/mol
LogP4.13
Rot. Bonds11

About benzhydryl 2-[(3S,4S)-3-methoxy-2-oxo-3-[(2-phenylacetyl)amino]-4-prop-2-ynoxyazetidin-1-yl]-3-methylbut-2-enoate

benzhydryl 2-[(3S,4S)-3-methoxy-2-oxo-3-[(2-phenylacetyl)amino]-4-prop-2-ynoxyazetidin-1-yl]-3-methylbut-2-enoate (PubChem CID 88677094) has the molecular formula C33H32N2O6 and a molecular weight of 552.63 g/mol. Its IUPAC name is benzhydryl 2-[(3S,4S)-3-methoxy-2-oxo-3-[(2-phenylacetyl)amino]-4-prop-2-ynoxyazetidin-1-yl]-3-methylbut-2-enoate.

Molecular Properties

Compound Namebenzhydryl 2-[(3S,4S)-3-methoxy-2-oxo-3-[(2-phenylacetyl)amino]-4-prop-2-ynoxyazetidin-1-yl]-3-methylbut-2-enoate
PubChem CID88677094
Molecular FormulaC33H32N2O6
Molecular Weight552.63 g/mol
Exact Mass552.23
IUPAC Namebenzhydryl 2-[(3S,4S)-3-methoxy-2-oxo-3-[(2-phenylacetyl)amino]-4-prop-2-ynoxyazetidin-1-yl]-3-methylbut-2-enoate
SMILESC#CCO[C@@H]1N(C(C(=O)OC(c2ccccc2)c2ccccc2)=C(C)C)C(=O)[C@@]1(NC(=O)Cc1ccccc1)OC
InChIInChI=1S/C33H32N2O6/c1-5-21-40-32-33(39-4,34-27(36)22-24-15-9-6-10-16-24)31(38)35(32)28(23(2)3)30(37)41-29(25-17-11-7-12-18-25)26-19-13-8-14-20-26/h1,6-20,29,32H,21-22H2,2-4H3,(H,34,36)/t32-,33+/m0/s1
InChIKeyHZPOXONASGDNOA-JHOUSYSJSA-N
XLogP4.13
TPSA94.17 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500552.63
LogP ≤ 54.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze benzhydryl 2-[(3S,4S)-3-methoxy-2-oxo-3-[(2-phenylacetyl)amino]-4-prop-2-ynoxyazetidin-1-yl]-3-methylbut-2-enoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

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
benzyl 2-[2-acetyloxy-3-methoxy-4-oxo-3-[(2-phenylacetyl)amino]azetidin-1-yl]-3-methylbut-2-enoate
CID 54128149
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 2-[(2R,3S)-3-amino-2-chloro-4-oxoazetidin-1-yl]-3-methylbut-2-enoate
CID 22796574
benzyl 2-[(3R,4R)-3-(1,3-dioxoisoindol-2-yl)-2-oxo-4-prop-2-ynoxyazetidin-1-yl]-3-methylbut-2-enoate
CID 88677162
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-[(3S)-2-chloro-4-oxo-3-(2,2,2-trichloroethoxycarbonylamino)azetidin-1-yl]-3-methylbut-2-enoate
CID 22788798
(6R)-7-methoxy-3-methyl-8-oxo-7-[(2-phenylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylic acid
CID 70635867
benzhydryl (6R)-3-formyl-7-methoxy-8-oxo-7-[(2-thiophen-2-ylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-3-ene-2-carboxylate
CID 88819155

Frequently Asked Questions

What is the IUPAC name of benzhydryl 2-[(3S,4S)-3-methoxy-2-oxo-3-[(2-phenylacetyl)amino]-4-prop-2-ynoxyazetidin-1-yl]-3-methylbut-2-enoate?
The IUPAC name of benzhydryl 2-[(3S,4S)-3-methoxy-2-oxo-3-[(2-phenylacetyl)amino]-4-prop-2-ynoxyazetidin-1-yl]-3-methylbut-2-enoate (CID 88677094) is benzhydryl 2-[(3S,4S)-3-methoxy-2-oxo-3-[(2-phenylacetyl)amino]-4-prop-2-ynoxyazetidin-1-yl]-3-methylbut-2-enoate.
What is the SMILES notation for benzhydryl 2-[(3S,4S)-3-methoxy-2-oxo-3-[(2-phenylacetyl)amino]-4-prop-2-ynoxyazetidin-1-yl]-3-methylbut-2-enoate?
The canonical SMILES for benzhydryl 2-[(3S,4S)-3-methoxy-2-oxo-3-[(2-phenylacetyl)amino]-4-prop-2-ynoxyazetidin-1-yl]-3-methylbut-2-enoate is C#CCO[C@@H]1N(C(C(=O)OC(c2ccccc2)c2ccccc2)=C(C)C)C(=O)[C@@]1(NC(=O)Cc1ccccc1)OC.
What is the InChIKey of benzhydryl 2-[(3S,4S)-3-methoxy-2-oxo-3-[(2-phenylacetyl)amino]-4-prop-2-ynoxyazetidin-1-yl]-3-methylbut-2-enoate?
The InChIKey is HZPOXONASGDNOA-JHOUSYSJSA-N. The full InChI is InChI=1S/C33H32N2O6/c1-5-21-40-32-33(39-4,34-27(36)22-24-15-9-6-10-16-24)31(38)35(32)28(23(2)3)30(37)41-29(25-17-11-7-12-18-25)26-19-13-8-14-20-26/h1,6-20,29,32H,21-22H2,2-4H3,(H,34,36)/t32-,33+/m0/s1.
What are the key properties of benzhydryl 2-[(3S,4S)-3-methoxy-2-oxo-3-[(2-phenylacetyl)amino]-4-prop-2-ynoxyazetidin-1-yl]-3-methylbut-2-enoate?
benzhydryl 2-[(3S,4S)-3-methoxy-2-oxo-3-[(2-phenylacetyl)amino]-4-prop-2-ynoxyazetidin-1-yl]-3-methylbut-2-enoate has a molecular weight of 552.63 g/mol, XLogP of 4.13, 11 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for benzhydryl 2-[(3S,4S)-3-methoxy-2-oxo-3-[(2-phenylacetyl)amino]-4-prop-2-ynoxyazetidin-1-yl]-3-methylbut-2-enoate is sourced from PubChem (CID 88677094), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).