(2S)-N-[(2R)-butan-2-yl]-2-[3,3-diphenylpropanoyl-[(3-methylphenyl)methyl]amino]butanamide

C31H38N2O2 — CID 100674181

IUPAC(2S)-N-[(2R)-butan-2-yl]-2-[3,3-diphenylpropanoyl-[(3-methylphenyl)methyl]amino]butanamide
SMILESCC[C@@H](C)NC(=O)[C@H](CC)N(Cc1cccc(C)c1)C(=O)CC(c1ccccc1)c1ccccc1
InChIInChI=1S/C31H38N2O2/c1-5-24(4)32-31(35)29(6-2)33(22-25-15-13-14-23(3)20-25)30(34)21-28(26-16-9-7-10-17-26)27-18-11-8-12-19-27/h7-20,24,28-29H,5-6,21-22H2,1-4H3,(H,32,35)/t24-,29+/m1/s1
InChIKeyVEFJZYYQTPAKSD-GIGWZHCTSA-N
MW470.66 g/mol
LogP6.24
Rot. Bonds11

About (2S)-N-[(2R)-butan-2-yl]-2-[3,3-diphenylpropanoyl-[(3-methylphenyl)methyl]amino]butanamide

(2S)-N-[(2R)-butan-2-yl]-2-[3,3-diphenylpropanoyl-[(3-methylphenyl)methyl]amino]butanamide (PubChem CID 100674181) has the molecular formula C31H38N2O2 and a molecular weight of 470.66 g/mol. Its IUPAC name is (2S)-N-[(2R)-butan-2-yl]-2-[3,3-diphenylpropanoyl-[(3-methylphenyl)methyl]amino]butanamide.

Molecular Properties

Compound Name(2S)-N-[(2R)-butan-2-yl]-2-[3,3-diphenylpropanoyl-[(3-methylphenyl)methyl]amino]butanamide
PubChem CID100674181
Molecular FormulaC31H38N2O2
Molecular Weight470.66 g/mol
Exact Mass470.29
IUPAC Name(2S)-N-[(2R)-butan-2-yl]-2-[3,3-diphenylpropanoyl-[(3-methylphenyl)methyl]amino]butanamide
SMILESCC[C@@H](C)NC(=O)[C@H](CC)N(Cc1cccc(C)c1)C(=O)CC(c1ccccc1)c1ccccc1
InChIInChI=1S/C31H38N2O2/c1-5-24(4)32-31(35)29(6-2)33(22-25-15-13-14-23(3)20-25)30(34)21-28(26-16-9-7-10-17-26)27-18-11-8-12-19-27/h7-20,24,28-29H,5-6,21-22H2,1-4H3,(H,32,35)/t24-,29+/m1/s1
InChIKeyVEFJZYYQTPAKSD-GIGWZHCTSA-N
XLogP6.24
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds11
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500470.66
LogP ≤ 56.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

(2S)-N-[(2R)-butan-2-yl]-2-[(3-methylphenyl)methyl-(3-phenylpropanoyl)amino]butanamide
CID 100667910
(2R)-N-[(2R)-butan-2-yl]-2-[[2-(3-methylphenyl)acetyl]-[(3-methylphenyl)methyl]amino]butanamide
CID 100677148
(2S)-N-[(2R)-butan-2-yl]-2-[(3-methylphenyl)methyl-(3-phenylsulfanylpropanoyl)amino]butanamide
CID 100667706
(2R)-N-[(2R)-butan-2-yl]-2-[[2-(2-methylphenyl)acetyl]-[(3-methylphenyl)methyl]amino]butanamide
CID 100677108
(2R)-N-[(2R)-butan-2-yl]-2-[(3,4-dichlorophenyl)methyl-(3,3-diphenylpropanoyl)amino]butanamide
CID 100732982
(2R)-N-[(2S)-butan-2-yl]-2-[[2-(2-fluorophenyl)acetyl]-[(3-methylphenyl)methyl]amino]butanamide
CID 100677230
(2R)-2-[benzyl-[2-[(3-methylphenyl)methylsulfanyl]acetyl]amino]-N-[(2S)-butan-2-yl]butanamide
CID 100652449
(2R)-N-[(2S)-butan-2-yl]-2-[(3-methylphenyl)methyl-[2-(4-methylphenyl)sulfanylacetyl]amino]butanamide
CID 100667244
(2S)-2-[[2-[N-(benzenesulfonyl)-3-methylanilino]acetyl]-[(3-methylphenyl)methyl]amino]-N-[(2S)-butan-2-yl]butanamide
CID 125088990
2-[[2-[N-(benzenesulfonyl)-3-methylanilino]acetyl]-[(3-methylphenyl)methyl]amino]-N-butan-2-ylbutanamide
CID 132738252
(2R)-N-[(2S)-butan-2-yl]-2-[[2-(4-fluorophenyl)acetyl]-[(3-methylphenyl)methyl]amino]butanamide
CID 100676751
(2R)-N-[(2R)-butan-2-yl]-2-[[2-(4-fluorophenyl)acetyl]-[(3-methylphenyl)methyl]amino]butanamide
CID 100676740

Frequently Asked Questions

What is the IUPAC name of (2S)-N-[(2R)-butan-2-yl]-2-[3,3-diphenylpropanoyl-[(3-methylphenyl)methyl]amino]butanamide?
The IUPAC name of (2S)-N-[(2R)-butan-2-yl]-2-[3,3-diphenylpropanoyl-[(3-methylphenyl)methyl]amino]butanamide (CID 100674181) is (2S)-N-[(2R)-butan-2-yl]-2-[3,3-diphenylpropanoyl-[(3-methylphenyl)methyl]amino]butanamide.
What is the SMILES notation for (2S)-N-[(2R)-butan-2-yl]-2-[3,3-diphenylpropanoyl-[(3-methylphenyl)methyl]amino]butanamide?
The canonical SMILES for (2S)-N-[(2R)-butan-2-yl]-2-[3,3-diphenylpropanoyl-[(3-methylphenyl)methyl]amino]butanamide is CC[C@@H](C)NC(=O)[C@H](CC)N(Cc1cccc(C)c1)C(=O)CC(c1ccccc1)c1ccccc1.
What is the InChIKey of (2S)-N-[(2R)-butan-2-yl]-2-[3,3-diphenylpropanoyl-[(3-methylphenyl)methyl]amino]butanamide?
The InChIKey is VEFJZYYQTPAKSD-GIGWZHCTSA-N. The full InChI is InChI=1S/C31H38N2O2/c1-5-24(4)32-31(35)29(6-2)33(22-25-15-13-14-23(3)20-25)30(34)21-28(26-16-9-7-10-17-26)27-18-11-8-12-19-27/h7-20,24,28-29H,5-6,21-22H2,1-4H3,(H,32,35)/t24-,29+/m1/s1.
What are the key properties of (2S)-N-[(2R)-butan-2-yl]-2-[3,3-diphenylpropanoyl-[(3-methylphenyl)methyl]amino]butanamide?
(2S)-N-[(2R)-butan-2-yl]-2-[3,3-diphenylpropanoyl-[(3-methylphenyl)methyl]amino]butanamide has a molecular weight of 470.66 g/mol, XLogP of 6.24, 11 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-[(2R)-butan-2-yl]-2-[3,3-diphenylpropanoyl-[(3-methylphenyl)methyl]amino]butanamide is sourced from PubChem (CID 100674181), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).