(2S)-N-[4-methyl-3-[[(2R)-2-phenylbutanoyl]amino]phenyl]-2-phenylbutanamide

C27H30N2O2 — CID 7314167

IUPAC(2S)-N-[4-methyl-3-[[(2R)-2-phenylbutanoyl]amino]phenyl]-2-phenylbutanamide
SMILESCC[C@H](C(=O)Nc1ccc(C)c(NC(=O)[C@H](CC)c2ccccc2)c1)c1ccccc1
InChIInChI=1S/C27H30N2O2/c1-4-23(20-12-8-6-9-13-20)26(30)28-22-17-16-19(3)25(18-22)29-27(31)24(5-2)21-14-10-7-11-15-21/h6-18,23-24H,4-5H2,1-3H3,(H,28,30)(H,29,31)/t23-,24+/m0/s1
InChIKeyQRIUWSHTVRUFSA-BJKOFHAPSA-N
MW414.55 g/mol
LogP6.26
Rot. Bonds8

About (2S)-N-[4-methyl-3-[[(2R)-2-phenylbutanoyl]amino]phenyl]-2-phenylbutanamide

(2S)-N-[4-methyl-3-[[(2R)-2-phenylbutanoyl]amino]phenyl]-2-phenylbutanamide (PubChem CID 7314167) has the molecular formula C27H30N2O2 and a molecular weight of 414.55 g/mol. Its IUPAC name is (2S)-N-[4-methyl-3-[[(2R)-2-phenylbutanoyl]amino]phenyl]-2-phenylbutanamide.

Molecular Properties

Compound Name(2S)-N-[4-methyl-3-[[(2R)-2-phenylbutanoyl]amino]phenyl]-2-phenylbutanamide
PubChem CID7314167
Molecular FormulaC27H30N2O2
Molecular Weight414.55 g/mol
Exact Mass414.23
IUPAC Name(2S)-N-[4-methyl-3-[[(2R)-2-phenylbutanoyl]amino]phenyl]-2-phenylbutanamide
SMILESCC[C@H](C(=O)Nc1ccc(C)c(NC(=O)[C@H](CC)c2ccccc2)c1)c1ccccc1
InChIInChI=1S/C27H30N2O2/c1-4-23(20-12-8-6-9-13-20)26(30)28-22-17-16-19(3)25(18-22)29-27(31)24(5-2)21-14-10-7-11-15-21/h6-18,23-24H,4-5H2,1-3H3,(H,28,30)(H,29,31)/t23-,24+/m0/s1
InChIKeyQRIUWSHTVRUFSA-BJKOFHAPSA-N
XLogP6.26
TPSA58.20 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500414.55
LogP ≤ 56.26
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

N-(4-bromo-3-methylphenyl)-2-phenylbutanamide
CID 2905555
(2R)-N-(4-methylphenyl)-2-phenylbutanamide
CID 835806
N-(4-hydroxy-2,5-dimethylphenyl)-2-phenylbutanamide
CID 106834917
3-methyl-N-[2-methyl-5-(2-methylpropanoylamino)phenyl]-2-phenylpentanamide
CID 55765150
N-(2,4-dimethylphenyl)-2-phenylbutanamide
CID 2886746
N-(4-hydroxyphenyl)-2-phenylbutanamide
CID 17708
N-[2-methoxy-5-[[(2R)-2-phenylbutanoyl]amino]phenyl]-2-methylbenzamide
CID 92869374
N-(4-ethylphenyl)-2-phenylbutanamide
CID 2905197
(2S)-2-phenyl-N-(4-propan-2-ylphenyl)butanamide
CID 803292
N-(3-ethylphenyl)-2-phenylbutanamide
CID 2931545
(2R)-N-[3-[(1S)-1-hydroxyethyl]phenyl]-2-phenylbutanamide
CID 7314172
(2S)-N-[4-[(2R)-butan-2-yl]phenyl]-2-phenylbutanamide
CID 7029038

Frequently Asked Questions

What is the IUPAC name of (2S)-N-[4-methyl-3-[[(2R)-2-phenylbutanoyl]amino]phenyl]-2-phenylbutanamide?
The IUPAC name of (2S)-N-[4-methyl-3-[[(2R)-2-phenylbutanoyl]amino]phenyl]-2-phenylbutanamide (CID 7314167) is (2S)-N-[4-methyl-3-[[(2R)-2-phenylbutanoyl]amino]phenyl]-2-phenylbutanamide.
What is the SMILES notation for (2S)-N-[4-methyl-3-[[(2R)-2-phenylbutanoyl]amino]phenyl]-2-phenylbutanamide?
The canonical SMILES for (2S)-N-[4-methyl-3-[[(2R)-2-phenylbutanoyl]amino]phenyl]-2-phenylbutanamide is CC[C@H](C(=O)Nc1ccc(C)c(NC(=O)[C@H](CC)c2ccccc2)c1)c1ccccc1.
What is the InChIKey of (2S)-N-[4-methyl-3-[[(2R)-2-phenylbutanoyl]amino]phenyl]-2-phenylbutanamide?
The InChIKey is QRIUWSHTVRUFSA-BJKOFHAPSA-N. The full InChI is InChI=1S/C27H30N2O2/c1-4-23(20-12-8-6-9-13-20)26(30)28-22-17-16-19(3)25(18-22)29-27(31)24(5-2)21-14-10-7-11-15-21/h6-18,23-24H,4-5H2,1-3H3,(H,28,30)(H,29,31)/t23-,24+/m0/s1.
What are the key properties of (2S)-N-[4-methyl-3-[[(2R)-2-phenylbutanoyl]amino]phenyl]-2-phenylbutanamide?
(2S)-N-[4-methyl-3-[[(2R)-2-phenylbutanoyl]amino]phenyl]-2-phenylbutanamide has a molecular weight of 414.55 g/mol, XLogP of 6.26, 8 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-[4-methyl-3-[[(2R)-2-phenylbutanoyl]amino]phenyl]-2-phenylbutanamide is sourced from PubChem (CID 7314167), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).