(3R,4R)-4-[2-[5-methyl-1-(2-phenylethyl)pyrazol-3-yl]-2-oxoethyl]-3-propan-2-ylazetidin-2-one;prop-2-enyl 2-hydroxy-2-[(2R,3R)-2-[2-[5-methyl-1-(2-phenylethyl)pyrazol-3-yl]-2-oxoethyl]-4-oxo-3-propan-2-ylazetidin-1-yl]acetate

C45H56N6O7 — CID 91215468

IUPAC(3R,4R)-4-[2-[5-methyl-1-(2-phenylethyl)pyrazol-3-yl]-2-oxoethyl]-3-propan-2-ylazetidin-2-one;prop-2-enyl 2-hydroxy-2-[(2R,3R)-2-[2-[5-methyl-1-(2-phenylethyl)pyrazol-3-yl]-2-oxoethyl]-4-oxo-3-propan-2-ylazetidin-1-yl]acetate
SMILESC=CCOC(=O)C(O)N1C(=O)[C@H](C(C)C)[C@H]1CC(=O)c1cc(C)n(CCc2ccccc2)n1.Cc1cc(C(=O)C[C@H]2NC(=O)[C@@H]2C(C)C)nn1CCc1ccccc1
InChIInChI=1S/C25H31N3O5.C20H25N3O2/c1-5-13-33-25(32)24(31)28-20(22(16(2)3)23(28)30)15-21(29)19-14-17(4)27(26-19)12-11-18-9-7-6-8-10-18;1-13(2)19-17(21-20(19)25)12-18(24)16-11-14(3)23(22-16)10-9-15-7-5-4-6-8-15/h5-10,14,16,20,22,24,31H,1,11-13,15H2,2-4H3;4-8,11,13,17,19H,9-10,12H2,1-3H3,(H,21,25)/t20-,22-,24?;17-,19-/m11/s1
InChIKeyQEDDFVZNDMAWEU-ZJFHCERESA-N
MW792.98 g/mol
LogP5.32
Rot. Bonds18

About (3R,4R)-4-[2-[5-methyl-1-(2-phenylethyl)pyrazol-3-yl]-2-oxoethyl]-3-propan-2-ylazetidin-2-one;prop-2-enyl 2-hydroxy-2-[(2R,3R)-2-[2-[5-methyl-1-(2-phenylethyl)pyrazol-3-yl]-2-oxoethyl]-4-oxo-3-propan-2-ylazetidin-1-yl]acetate

(3R,4R)-4-[2-[5-methyl-1-(2-phenylethyl)pyrazol-3-yl]-2-oxoethyl]-3-propan-2-ylazetidin-2-one;prop-2-enyl 2-hydroxy-2-[(2R,3R)-2-[2-[5-methyl-1-(2-phenylethyl)pyrazol-3-yl]-2-oxoethyl]-4-oxo-3-propan-2-ylazetidin-1-yl]acetate (PubChem CID 91215468) has the molecular formula C45H56N6O7 and a molecular weight of 792.98 g/mol. Its IUPAC name is (3R,4R)-4-[2-[5-methyl-1-(2-phenylethyl)pyrazol-3-yl]-2-oxoethyl]-3-propan-2-ylazetidin-2-one;prop-2-enyl 2-hydroxy-2-[(2R,3R)-2-[2-[5-methyl-1-(2-phenylethyl)pyrazol-3-yl]-2-oxoethyl]-4-oxo-3-propan-2-ylazetidin-1-yl]acetate.

Molecular Properties

Compound Name(3R,4R)-4-[2-[5-methyl-1-(2-phenylethyl)pyrazol-3-yl]-2-oxoethyl]-3-propan-2-ylazetidin-2-one;prop-2-enyl 2-hydroxy-2-[(2R,3R)-2-[2-[5-methyl-1-(2-phenylethyl)pyrazol-3-yl]-2-oxoethyl]-4-oxo-3-propan-2-ylazetidin-1-yl]acetate
PubChem CID91215468
Molecular FormulaC45H56N6O7
Molecular Weight792.98 g/mol
Exact Mass792.42
IUPAC Name(3R,4R)-4-[2-[5-methyl-1-(2-phenylethyl)pyrazol-3-yl]-2-oxoethyl]-3-propan-2-ylazetidin-2-one;prop-2-enyl 2-hydroxy-2-[(2R,3R)-2-[2-[5-methyl-1-(2-phenylethyl)pyrazol-3-yl]-2-oxoethyl]-4-oxo-3-propan-2-ylazetidin-1-yl]acetate
SMILESC=CCOC(=O)C(O)N1C(=O)[C@H](C(C)C)[C@H]1CC(=O)c1cc(C)n(CCc2ccccc2)n1.Cc1cc(C(=O)C[C@H]2NC(=O)[C@@H]2C(C)C)nn1CCc1ccccc1
InChIInChI=1S/C25H31N3O5.C20H25N3O2/c1-5-13-33-25(32)24(31)28-20(22(16(2)3)23(28)30)15-21(29)19-14-17(4)27(26-19)12-11-18-9-7-6-8-10-18;1-13(2)19-17(21-20(19)25)12-18(24)16-11-14(3)23(22-16)10-9-15-7-5-4-6-8-15/h5-10,14,16,20,22,24,31H,1,11-13,15H2,2-4H3;4-8,11,13,17,19H,9-10,12H2,1-3H3,(H,21,25)/t20-,22-,24?;17-,19-/m11/s1
InChIKeyQEDDFVZNDMAWEU-ZJFHCERESA-N
XLogP5.32
TPSA165.72 Ų
H-Bond Donors2
H-Bond Acceptors11
Rotatable Bonds18
Heavy Atoms58
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500792.98
LogP ≤ 55.32
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

Analyze (3R,4R)-4-[2-[5-methyl-1-(2-phenylethyl)pyrazol-3-yl]-2-oxoethyl]-3-propan-2-ylazetidin-2-one;prop-2-enyl 2-hydroxy-2-[(2R,3R)-2-[2-[5-methyl-1-(2-phenylethyl)pyrazol-3-yl]-2-oxoethyl]-4-oxo-3-propan-2-ylazetidin-1-yl]acetate with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3R,4R)-4-[2-[5-methyl-1-(2-phenylethyl)pyrazol-3-yl]-2-oxoethyl]-3-propan-2-ylazetidin-2-one;prop-2-enyl 2-hydroxy-2-[(2R,3R)-2-[2-[5-methyl-1-(2-phenylethyl)pyrazol-3-yl]-2-oxoethyl]-4-oxo-3-propan-2-ylazetidin-1-yl]acetate?
The IUPAC name of (3R,4R)-4-[2-[5-methyl-1-(2-phenylethyl)pyrazol-3-yl]-2-oxoethyl]-3-propan-2-ylazetidin-2-one;prop-2-enyl 2-hydroxy-2-[(2R,3R)-2-[2-[5-methyl-1-(2-phenylethyl)pyrazol-3-yl]-2-oxoethyl]-4-oxo-3-propan-2-ylazetidin-1-yl]acetate (CID 91215468) is (3R,4R)-4-[2-[5-methyl-1-(2-phenylethyl)pyrazol-3-yl]-2-oxoethyl]-3-propan-2-ylazetidin-2-one;prop-2-enyl 2-hydroxy-2-[(2R,3R)-2-[2-[5-methyl-1-(2-phenylethyl)pyrazol-3-yl]-2-oxoethyl]-4-oxo-3-propan-2-ylazetidin-1-yl]acetate.
What is the SMILES notation for (3R,4R)-4-[2-[5-methyl-1-(2-phenylethyl)pyrazol-3-yl]-2-oxoethyl]-3-propan-2-ylazetidin-2-one;prop-2-enyl 2-hydroxy-2-[(2R,3R)-2-[2-[5-methyl-1-(2-phenylethyl)pyrazol-3-yl]-2-oxoethyl]-4-oxo-3-propan-2-ylazetidin-1-yl]acetate?
The canonical SMILES for (3R,4R)-4-[2-[5-methyl-1-(2-phenylethyl)pyrazol-3-yl]-2-oxoethyl]-3-propan-2-ylazetidin-2-one;prop-2-enyl 2-hydroxy-2-[(2R,3R)-2-[2-[5-methyl-1-(2-phenylethyl)pyrazol-3-yl]-2-oxoethyl]-4-oxo-3-propan-2-ylazetidin-1-yl]acetate is C=CCOC(=O)C(O)N1C(=O)[C@H](C(C)C)[C@H]1CC(=O)c1cc(C)n(CCc2ccccc2)n1.Cc1cc(C(=O)C[C@H]2NC(=O)[C@@H]2C(C)C)nn1CCc1ccccc1.
What is the InChIKey of (3R,4R)-4-[2-[5-methyl-1-(2-phenylethyl)pyrazol-3-yl]-2-oxoethyl]-3-propan-2-ylazetidin-2-one;prop-2-enyl 2-hydroxy-2-[(2R,3R)-2-[2-[5-methyl-1-(2-phenylethyl)pyrazol-3-yl]-2-oxoethyl]-4-oxo-3-propan-2-ylazetidin-1-yl]acetate?
The InChIKey is QEDDFVZNDMAWEU-ZJFHCERESA-N. The full InChI is InChI=1S/C25H31N3O5.C20H25N3O2/c1-5-13-33-25(32)24(31)28-20(22(16(2)3)23(28)30)15-21(29)19-14-17(4)27(26-19)12-11-18-9-7-6-8-10-18;1-13(2)19-17(21-20(19)25)12-18(24)16-11-14(3)23(22-16)10-9-15-7-5-4-6-8-15/h5-10,14,16,20,22,24,31H,1,11-13,15H2,2-4H3;4-8,11,13,17,19H,9-10,12H2,1-3H3,(H,21,25)/t20-,22-,24?;17-,19-/m11/s1.
What are the key properties of (3R,4R)-4-[2-[5-methyl-1-(2-phenylethyl)pyrazol-3-yl]-2-oxoethyl]-3-propan-2-ylazetidin-2-one;prop-2-enyl 2-hydroxy-2-[(2R,3R)-2-[2-[5-methyl-1-(2-phenylethyl)pyrazol-3-yl]-2-oxoethyl]-4-oxo-3-propan-2-ylazetidin-1-yl]acetate?
(3R,4R)-4-[2-[5-methyl-1-(2-phenylethyl)pyrazol-3-yl]-2-oxoethyl]-3-propan-2-ylazetidin-2-one;prop-2-enyl 2-hydroxy-2-[(2R,3R)-2-[2-[5-methyl-1-(2-phenylethyl)pyrazol-3-yl]-2-oxoethyl]-4-oxo-3-propan-2-ylazetidin-1-yl]acetate has a molecular weight of 792.98 g/mol, XLogP of 5.32, 18 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,4R)-4-[2-[5-methyl-1-(2-phenylethyl)pyrazol-3-yl]-2-oxoethyl]-3-propan-2-ylazetidin-2-one;prop-2-enyl 2-hydroxy-2-[(2R,3R)-2-[2-[5-methyl-1-(2-phenylethyl)pyrazol-3-yl]-2-oxoethyl]-4-oxo-3-propan-2-ylazetidin-1-yl]acetate is sourced from PubChem (CID 91215468), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).