(2S)-N-[4-[2-oxo-3-[(1R)-1-phenylethyl]-1,3-diazinan-1-yl]phenyl]-2-phenylbutanamide

C28H31N3O2 — CID 92999502

IUPAC(2S)-N-[4-[2-oxo-3-[(1R)-1-phenylethyl]-1,3-diazinan-1-yl]phenyl]-2-phenylbutanamide
SMILESCC[C@H](C(=O)Nc1ccc(N2CCCN([C@H](C)c3ccccc3)C2=O)cc1)c1ccccc1
InChIInChI=1S/C28H31N3O2/c1-3-26(23-13-8-5-9-14-23)27(32)29-24-15-17-25(18-16-24)31-20-10-19-30(28(31)33)21(2)22-11-6-4-7-12-22/h4-9,11-18,21,26H,3,10,19-20H2,1-2H3,(H,29,32)/t21-,26+/m1/s1
InChIKeyGBAKSADGAOOQEI-RLWLMLJZSA-N
MW441.58 g/mol
LogP6.21
Rot. Bonds7

About (2S)-N-[4-[2-oxo-3-[(1R)-1-phenylethyl]-1,3-diazinan-1-yl]phenyl]-2-phenylbutanamide

(2S)-N-[4-[2-oxo-3-[(1R)-1-phenylethyl]-1,3-diazinan-1-yl]phenyl]-2-phenylbutanamide (PubChem CID 92999502) has the molecular formula C28H31N3O2 and a molecular weight of 441.58 g/mol. Its IUPAC name is (2S)-N-[4-[2-oxo-3-[(1R)-1-phenylethyl]-1,3-diazinan-1-yl]phenyl]-2-phenylbutanamide.

Molecular Properties

Compound Name(2S)-N-[4-[2-oxo-3-[(1R)-1-phenylethyl]-1,3-diazinan-1-yl]phenyl]-2-phenylbutanamide
PubChem CID92999502
Molecular FormulaC28H31N3O2
Molecular Weight441.58 g/mol
Exact Mass441.24
IUPAC Name(2S)-N-[4-[2-oxo-3-[(1R)-1-phenylethyl]-1,3-diazinan-1-yl]phenyl]-2-phenylbutanamide
SMILESCC[C@H](C(=O)Nc1ccc(N2CCCN([C@H](C)c3ccccc3)C2=O)cc1)c1ccccc1
InChIInChI=1S/C28H31N3O2/c1-3-26(23-13-8-5-9-14-23)27(32)29-24-15-17-25(18-16-24)31-20-10-19-30(28(31)33)21(2)22-11-6-4-7-12-22/h4-9,11-18,21,26H,3,10,19-20H2,1-2H3,(H,29,32)/t21-,26+/m1/s1
InChIKeyGBAKSADGAOOQEI-RLWLMLJZSA-N
XLogP6.21
TPSA52.65 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500441.58
LogP ≤ 56.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Analyze (2S)-N-[4-[2-oxo-3-[(1R)-1-phenylethyl]-1,3-diazinan-1-yl]phenyl]-2-phenylbutanamide with MolForge

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Related Compounds

N-[4-[2-oxo-3-(1-phenylethyl)-1,3-diazinan-1-yl]phenyl]cyclobutanecarboxamide
CID 42868642
N-[4-[3-[(4-methylphenyl)methyl]-2-oxo-1,3-diazinan-1-yl]phenyl]-2-phenylbutanamide
CID 42868626
2,4-difluoro-N-[4-[2-oxo-3-[(1R)-1-phenylethyl]-1,3-diazinan-1-yl]phenyl]benzamide
CID 92999505
4-methyl-3-nitro-N-[4-[2-oxo-3-[(1R)-1-phenylethyl]-1,3-diazinan-1-yl]phenyl]benzamide
CID 92999493
(2S)-2-phenyl-N-(4-propan-2-ylphenyl)butanamide
CID 803292
1-[5-methyl-2-[2-oxo-3-(1-phenylethyl)-1,3-diazinan-1-yl]phenyl]-3-(4-methylphenyl)urea
CID 46070818
N-[3-[2-oxo-3-[(4-propan-2-ylphenyl)methyl]-1,3-diazinan-1-yl]phenyl]-2-phenylbutanamide
CID 46070075
(2S)-N-[4-[(2R)-butan-2-yl]phenyl]-2-phenylbutanamide
CID 7029038
(2R)-N-(4-methylphenyl)-2-phenylbutanamide
CID 835806
N-(4-hydroxyphenyl)-2-phenylbutanamide
CID 17708
N-(4-ethylphenyl)-2-phenylbutanamide
CID 2905197
2-phenyl-N-[4-(propan-2-ylsulfamoyl)phenyl]butanamide
CID 17147291

Frequently Asked Questions

What is the IUPAC name of (2S)-N-[4-[2-oxo-3-[(1R)-1-phenylethyl]-1,3-diazinan-1-yl]phenyl]-2-phenylbutanamide?
The IUPAC name of (2S)-N-[4-[2-oxo-3-[(1R)-1-phenylethyl]-1,3-diazinan-1-yl]phenyl]-2-phenylbutanamide (CID 92999502) is (2S)-N-[4-[2-oxo-3-[(1R)-1-phenylethyl]-1,3-diazinan-1-yl]phenyl]-2-phenylbutanamide.
What is the SMILES notation for (2S)-N-[4-[2-oxo-3-[(1R)-1-phenylethyl]-1,3-diazinan-1-yl]phenyl]-2-phenylbutanamide?
The canonical SMILES for (2S)-N-[4-[2-oxo-3-[(1R)-1-phenylethyl]-1,3-diazinan-1-yl]phenyl]-2-phenylbutanamide is CC[C@H](C(=O)Nc1ccc(N2CCCN([C@H](C)c3ccccc3)C2=O)cc1)c1ccccc1.
What is the InChIKey of (2S)-N-[4-[2-oxo-3-[(1R)-1-phenylethyl]-1,3-diazinan-1-yl]phenyl]-2-phenylbutanamide?
The InChIKey is GBAKSADGAOOQEI-RLWLMLJZSA-N. The full InChI is InChI=1S/C28H31N3O2/c1-3-26(23-13-8-5-9-14-23)27(32)29-24-15-17-25(18-16-24)31-20-10-19-30(28(31)33)21(2)22-11-6-4-7-12-22/h4-9,11-18,21,26H,3,10,19-20H2,1-2H3,(H,29,32)/t21-,26+/m1/s1.
What are the key properties of (2S)-N-[4-[2-oxo-3-[(1R)-1-phenylethyl]-1,3-diazinan-1-yl]phenyl]-2-phenylbutanamide?
(2S)-N-[4-[2-oxo-3-[(1R)-1-phenylethyl]-1,3-diazinan-1-yl]phenyl]-2-phenylbutanamide has a molecular weight of 441.58 g/mol, XLogP of 6.21, 7 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-[4-[2-oxo-3-[(1R)-1-phenylethyl]-1,3-diazinan-1-yl]phenyl]-2-phenylbutanamide is sourced from PubChem (CID 92999502), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).