3-fluoro-N-[(2S,3S)-3-hydroxy-4-[(4S)-4-methyl-2-[(2-methylphenyl)methyl]-3-oxo-1,2,5-oxadiazinan-5-yl]-4-oxo-1-phenylbutan-2-yl]-2-methylbenzamide

C30H32FN3O5 — CID 89383682

IUPAC3-fluoro-N-[(2S,3S)-3-hydroxy-4-[(4S)-4-methyl-2-[(2-methylphenyl)methyl]-3-oxo-1,2,5-oxadiazinan-5-yl]-4-oxo-1-phenylbutan-2-yl]-2-methylbenzamide
SMILESCc1ccccc1CN1OCN(C(=O)[C@@H](O)[C@H](Cc2ccccc2)NC(=O)c2cccc(F)c2C)[C@@H](C)C1=O
InChIInChI=1S/C30H32FN3O5/c1-19-10-7-8-13-23(19)17-34-29(37)21(3)33(18-39-34)30(38)27(35)26(16-22-11-5-4-6-12-22)32-28(36)24-14-9-15-25(31)20(24)2/h4-15,21,26-27,35H,16-18H2,1-3H3,(H,32,36)/t21-,26-,27-/m0/s1
InChIKeyZXAZEMKTLJJOGH-PUUVEUEGSA-N
MW533.60 g/mol
LogP3.29
Rot. Bonds8

About 3-fluoro-N-[(2S,3S)-3-hydroxy-4-[(4S)-4-methyl-2-[(2-methylphenyl)methyl]-3-oxo-1,2,5-oxadiazinan-5-yl]-4-oxo-1-phenylbutan-2-yl]-2-methylbenzamide

3-fluoro-N-[(2S,3S)-3-hydroxy-4-[(4S)-4-methyl-2-[(2-methylphenyl)methyl]-3-oxo-1,2,5-oxadiazinan-5-yl]-4-oxo-1-phenylbutan-2-yl]-2-methylbenzamide (PubChem CID 89383682) has the molecular formula C30H32FN3O5 and a molecular weight of 533.60 g/mol. Its IUPAC name is 3-fluoro-N-[(2S,3S)-3-hydroxy-4-[(4S)-4-methyl-2-[(2-methylphenyl)methyl]-3-oxo-1,2,5-oxadiazinan-5-yl]-4-oxo-1-phenylbutan-2-yl]-2-methylbenzamide.

Molecular Properties

Compound Name3-fluoro-N-[(2S,3S)-3-hydroxy-4-[(4S)-4-methyl-2-[(2-methylphenyl)methyl]-3-oxo-1,2,5-oxadiazinan-5-yl]-4-oxo-1-phenylbutan-2-yl]-2-methylbenzamide
PubChem CID89383682
Molecular FormulaC30H32FN3O5
Molecular Weight533.60 g/mol
Exact Mass533.23
IUPAC Name3-fluoro-N-[(2S,3S)-3-hydroxy-4-[(4S)-4-methyl-2-[(2-methylphenyl)methyl]-3-oxo-1,2,5-oxadiazinan-5-yl]-4-oxo-1-phenylbutan-2-yl]-2-methylbenzamide
SMILESCc1ccccc1CN1OCN(C(=O)[C@@H](O)[C@H](Cc2ccccc2)NC(=O)c2cccc(F)c2C)[C@@H](C)C1=O
InChIInChI=1S/C30H32FN3O5/c1-19-10-7-8-13-23(19)17-34-29(37)21(3)33(18-39-34)30(38)27(35)26(16-22-11-5-4-6-12-22)32-28(36)24-14-9-15-25(31)20(24)2/h4-15,21,26-27,35H,16-18H2,1-3H3,(H,32,36)/t21-,26-,27-/m0/s1
InChIKeyZXAZEMKTLJJOGH-PUUVEUEGSA-N
XLogP3.29
TPSA99.18 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500533.60
LogP ≤ 53.29
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 3-fluoro-N-[(2S,3S)-3-hydroxy-4-[(4S)-4-methyl-2-[(2-methylphenyl)methyl]-3-oxo-1,2,5-oxadiazinan-5-yl]-4-oxo-1-phenylbutan-2-yl]-2-methylbenzamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-fluoro-N-[(2S,3S)-3-hydroxy-4-[(4S)-4-methyl-2-[(2-methylphenyl)methyl]-3-oxo-1,2,5-oxadiazinan-5-yl]-4-oxo-1-phenylbutan-2-yl]-2-methylbenzamide?
The IUPAC name of 3-fluoro-N-[(2S,3S)-3-hydroxy-4-[(4S)-4-methyl-2-[(2-methylphenyl)methyl]-3-oxo-1,2,5-oxadiazinan-5-yl]-4-oxo-1-phenylbutan-2-yl]-2-methylbenzamide (CID 89383682) is 3-fluoro-N-[(2S,3S)-3-hydroxy-4-[(4S)-4-methyl-2-[(2-methylphenyl)methyl]-3-oxo-1,2,5-oxadiazinan-5-yl]-4-oxo-1-phenylbutan-2-yl]-2-methylbenzamide.
What is the SMILES notation for 3-fluoro-N-[(2S,3S)-3-hydroxy-4-[(4S)-4-methyl-2-[(2-methylphenyl)methyl]-3-oxo-1,2,5-oxadiazinan-5-yl]-4-oxo-1-phenylbutan-2-yl]-2-methylbenzamide?
The canonical SMILES for 3-fluoro-N-[(2S,3S)-3-hydroxy-4-[(4S)-4-methyl-2-[(2-methylphenyl)methyl]-3-oxo-1,2,5-oxadiazinan-5-yl]-4-oxo-1-phenylbutan-2-yl]-2-methylbenzamide is Cc1ccccc1CN1OCN(C(=O)[C@@H](O)[C@H](Cc2ccccc2)NC(=O)c2cccc(F)c2C)[C@@H](C)C1=O.
What is the InChIKey of 3-fluoro-N-[(2S,3S)-3-hydroxy-4-[(4S)-4-methyl-2-[(2-methylphenyl)methyl]-3-oxo-1,2,5-oxadiazinan-5-yl]-4-oxo-1-phenylbutan-2-yl]-2-methylbenzamide?
The InChIKey is ZXAZEMKTLJJOGH-PUUVEUEGSA-N. The full InChI is InChI=1S/C30H32FN3O5/c1-19-10-7-8-13-23(19)17-34-29(37)21(3)33(18-39-34)30(38)27(35)26(16-22-11-5-4-6-12-22)32-28(36)24-14-9-15-25(31)20(24)2/h4-15,21,26-27,35H,16-18H2,1-3H3,(H,32,36)/t21-,26-,27-/m0/s1.
What are the key properties of 3-fluoro-N-[(2S,3S)-3-hydroxy-4-[(4S)-4-methyl-2-[(2-methylphenyl)methyl]-3-oxo-1,2,5-oxadiazinan-5-yl]-4-oxo-1-phenylbutan-2-yl]-2-methylbenzamide?
3-fluoro-N-[(2S,3S)-3-hydroxy-4-[(4S)-4-methyl-2-[(2-methylphenyl)methyl]-3-oxo-1,2,5-oxadiazinan-5-yl]-4-oxo-1-phenylbutan-2-yl]-2-methylbenzamide has a molecular weight of 533.60 g/mol, XLogP of 3.29, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-fluoro-N-[(2S,3S)-3-hydroxy-4-[(4S)-4-methyl-2-[(2-methylphenyl)methyl]-3-oxo-1,2,5-oxadiazinan-5-yl]-4-oxo-1-phenylbutan-2-yl]-2-methylbenzamide is sourced from PubChem (CID 89383682), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).