benzyl (2S)-4-methyl-2-[(3S,4R)-2-oxo-3-[(4S)-2-oxo-4-phenyl-1,3-oxazolidin-3-yl]-4-(2-phenylethyl)azetidin-1-yl]pentanoate

C33H36N2O5 — CID 23566488

IUPACbenzyl (2S)-4-methyl-2-[(3S,4R)-2-oxo-3-[(4S)-2-oxo-4-phenyl-1,3-oxazolidin-3-yl]-4-(2-phenylethyl)azetidin-1-yl]pentanoate
SMILESCC(C)C[C@@H](C(=O)OCc1ccccc1)N1C(=O)[C@@H](N2C(=O)OC[C@@H]2c2ccccc2)[C@H]1CCc1ccccc1
InChIInChI=1S/C33H36N2O5/c1-23(2)20-28(32(37)39-21-25-14-8-4-9-15-25)34-27(19-18-24-12-6-3-7-13-24)30(31(34)36)35-29(22-40-33(35)38)26-16-10-5-11-17-26/h3-17,23,27-30H,18-22H2,1-2H3/t27-,28+,29-,30+/m1/s1
InChIKeyKVONZYWYZVZXAG-ATIZSFMBSA-N
MW540.66 g/mol
LogP5.55
Rot. Bonds11

About benzyl (2S)-4-methyl-2-[(3S,4R)-2-oxo-3-[(4S)-2-oxo-4-phenyl-1,3-oxazolidin-3-yl]-4-(2-phenylethyl)azetidin-1-yl]pentanoate

benzyl (2S)-4-methyl-2-[(3S,4R)-2-oxo-3-[(4S)-2-oxo-4-phenyl-1,3-oxazolidin-3-yl]-4-(2-phenylethyl)azetidin-1-yl]pentanoate (PubChem CID 23566488) has the molecular formula C33H36N2O5 and a molecular weight of 540.66 g/mol. Its IUPAC name is benzyl (2S)-4-methyl-2-[(3S,4R)-2-oxo-3-[(4S)-2-oxo-4-phenyl-1,3-oxazolidin-3-yl]-4-(2-phenylethyl)azetidin-1-yl]pentanoate.

Molecular Properties

Compound Namebenzyl (2S)-4-methyl-2-[(3S,4R)-2-oxo-3-[(4S)-2-oxo-4-phenyl-1,3-oxazolidin-3-yl]-4-(2-phenylethyl)azetidin-1-yl]pentanoate
PubChem CID23566488
Molecular FormulaC33H36N2O5
Molecular Weight540.66 g/mol
Exact Mass540.26
IUPAC Namebenzyl (2S)-4-methyl-2-[(3S,4R)-2-oxo-3-[(4S)-2-oxo-4-phenyl-1,3-oxazolidin-3-yl]-4-(2-phenylethyl)azetidin-1-yl]pentanoate
SMILESCC(C)C[C@@H](C(=O)OCc1ccccc1)N1C(=O)[C@@H](N2C(=O)OC[C@@H]2c2ccccc2)[C@H]1CCc1ccccc1
InChIInChI=1S/C33H36N2O5/c1-23(2)20-28(32(37)39-21-25-14-8-4-9-15-25)34-27(19-18-24-12-6-3-7-13-24)30(31(34)36)35-29(22-40-33(35)38)26-16-10-5-11-17-26/h3-17,23,27-30H,18-22H2,1-2H3/t27-,28+,29-,30+/m1/s1
InChIKeyKVONZYWYZVZXAG-ATIZSFMBSA-N
XLogP5.55
TPSA76.15 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500540.66
LogP ≤ 55.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze benzyl (2S)-4-methyl-2-[(3S,4R)-2-oxo-3-[(4S)-2-oxo-4-phenyl-1,3-oxazolidin-3-yl]-4-(2-phenylethyl)azetidin-1-yl]pentanoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of benzyl (2S)-4-methyl-2-[(3S,4R)-2-oxo-3-[(4S)-2-oxo-4-phenyl-1,3-oxazolidin-3-yl]-4-(2-phenylethyl)azetidin-1-yl]pentanoate?
The IUPAC name of benzyl (2S)-4-methyl-2-[(3S,4R)-2-oxo-3-[(4S)-2-oxo-4-phenyl-1,3-oxazolidin-3-yl]-4-(2-phenylethyl)azetidin-1-yl]pentanoate (CID 23566488) is benzyl (2S)-4-methyl-2-[(3S,4R)-2-oxo-3-[(4S)-2-oxo-4-phenyl-1,3-oxazolidin-3-yl]-4-(2-phenylethyl)azetidin-1-yl]pentanoate.
What is the SMILES notation for benzyl (2S)-4-methyl-2-[(3S,4R)-2-oxo-3-[(4S)-2-oxo-4-phenyl-1,3-oxazolidin-3-yl]-4-(2-phenylethyl)azetidin-1-yl]pentanoate?
The canonical SMILES for benzyl (2S)-4-methyl-2-[(3S,4R)-2-oxo-3-[(4S)-2-oxo-4-phenyl-1,3-oxazolidin-3-yl]-4-(2-phenylethyl)azetidin-1-yl]pentanoate is CC(C)C[C@@H](C(=O)OCc1ccccc1)N1C(=O)[C@@H](N2C(=O)OC[C@@H]2c2ccccc2)[C@H]1CCc1ccccc1.
What is the InChIKey of benzyl (2S)-4-methyl-2-[(3S,4R)-2-oxo-3-[(4S)-2-oxo-4-phenyl-1,3-oxazolidin-3-yl]-4-(2-phenylethyl)azetidin-1-yl]pentanoate?
The InChIKey is KVONZYWYZVZXAG-ATIZSFMBSA-N. The full InChI is InChI=1S/C33H36N2O5/c1-23(2)20-28(32(37)39-21-25-14-8-4-9-15-25)34-27(19-18-24-12-6-3-7-13-24)30(31(34)36)35-29(22-40-33(35)38)26-16-10-5-11-17-26/h3-17,23,27-30H,18-22H2,1-2H3/t27-,28+,29-,30+/m1/s1.
What are the key properties of benzyl (2S)-4-methyl-2-[(3S,4R)-2-oxo-3-[(4S)-2-oxo-4-phenyl-1,3-oxazolidin-3-yl]-4-(2-phenylethyl)azetidin-1-yl]pentanoate?
benzyl (2S)-4-methyl-2-[(3S,4R)-2-oxo-3-[(4S)-2-oxo-4-phenyl-1,3-oxazolidin-3-yl]-4-(2-phenylethyl)azetidin-1-yl]pentanoate has a molecular weight of 540.66 g/mol, XLogP of 5.55, 11 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl (2S)-4-methyl-2-[(3S,4R)-2-oxo-3-[(4S)-2-oxo-4-phenyl-1,3-oxazolidin-3-yl]-4-(2-phenylethyl)azetidin-1-yl]pentanoate is sourced from PubChem (CID 23566488), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).