N-butan-2-yl-2-[3,3-diphenylpropanoyl-[(2-methylphenyl)methyl]amino]-3-phenylpropanamide

C36H40N2O2 — CID 133227330

IUPACN-butan-2-yl-2-[3,3-diphenylpropanoyl-[(2-methylphenyl)methyl]amino]-3-phenylpropanamide
SMILESCCC(C)NC(=O)C(Cc1ccccc1)N(Cc1ccccc1C)C(=O)CC(c1ccccc1)c1ccccc1
InChIInChI=1S/C36H40N2O2/c1-4-28(3)37-36(40)34(24-29-17-8-5-9-18-29)38(26-32-23-15-14-16-27(32)2)35(39)25-33(30-19-10-6-11-20-30)31-21-12-7-13-22-31/h5-23,28,33-34H,4,24-26H2,1-3H3,(H,37,40)
InChIKeyRQINSXAGJOMKCC-UHFFFAOYSA-N
MW532.73 g/mol
LogP7.07
Rot. Bonds12

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

N-butan-2-yl-2-[3,3-diphenylpropanoyl-[(2-methylphenyl)methyl]amino]-3-phenylpropanamide (PubChem CID 133227330) has the molecular formula C36H40N2O2 and a molecular weight of 532.73 g/mol. Its IUPAC name is N-butan-2-yl-2-[3,3-diphenylpropanoyl-[(2-methylphenyl)methyl]amino]-3-phenylpropanamide.

Molecular Properties

Compound NameN-butan-2-yl-2-[3,3-diphenylpropanoyl-[(2-methylphenyl)methyl]amino]-3-phenylpropanamide
PubChem CID133227330
Molecular FormulaC36H40N2O2
Molecular Weight532.73 g/mol
Exact Mass532.31
IUPAC NameN-butan-2-yl-2-[3,3-diphenylpropanoyl-[(2-methylphenyl)methyl]amino]-3-phenylpropanamide
SMILESCCC(C)NC(=O)C(Cc1ccccc1)N(Cc1ccccc1C)C(=O)CC(c1ccccc1)c1ccccc1
InChIInChI=1S/C36H40N2O2/c1-4-28(3)37-36(40)34(24-29-17-8-5-9-18-29)38(26-32-23-15-14-16-27(32)2)35(39)25-33(30-19-10-6-11-20-30)31-21-12-7-13-22-31/h5-23,28,33-34H,4,24-26H2,1-3H3,(H,37,40)
InChIKeyRQINSXAGJOMKCC-UHFFFAOYSA-N
XLogP7.07
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds12
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500532.73
LogP ≤ 57.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

N-butan-2-yl-2-[(2-methylphenyl)methyl-[2-[(2-methylphenyl)methylsulfanyl]acetyl]amino]-3-phenylpropanamide
CID 133227081
N-butan-2-yl-2-[(2-methylphenyl)methyl-[3-(4-methylphenyl)propanoyl]amino]-3-phenylpropanamide
CID 133227290
N-[1-(butan-2-ylamino)-1-oxo-3-phenylpropan-2-yl]-N-[(2-methylphenyl)methyl]-4-phenoxybutanamide
CID 133227303
N-butan-2-yl-2-[[2-(4-chlorophenoxy)acetyl]-[(2-methylphenyl)methyl]amino]-3-phenylpropanamide
CID 133227072
N-butan-2-yl-2-[(4-chlorophenyl)methyl-[2-(2-methylphenyl)acetyl]amino]-3-phenylpropanamide
CID 133233826
(2S)-2-[[2-[N-(benzenesulfonyl)-2-fluoroanilino]acetyl]-[(2-methylphenyl)methyl]amino]-N-[(2S)-butan-2-yl]-3-phenylpropanamide
CID 125106402
(2S)-2-[[2-[N-(benzenesulfonyl)-4-ethylanilino]acetyl]-[(2-methylphenyl)methyl]amino]-N-[(2R)-butan-2-yl]-3-phenylpropanamide
CID 125110167
(2S)-2-[[2-[N-(benzenesulfonyl)-2-chloroanilino]acetyl]-[(2-methylphenyl)methyl]amino]-N-[(2R)-butan-2-yl]-3-phenylpropanamide
CID 125110175
N-butan-2-yl-2-[(2-fluorophenyl)methyl-(2-phenylacetyl)amino]-3-phenylpropanamide
CID 133233836
(2S)-N-[(2S)-butan-2-yl]-2-[[2-(N-(4-chlorophenyl)sulfonyl-2-methylanilino)acetyl]-[(2-methylphenyl)methyl]amino]-3-phenylpropanamide
CID 125111427
(2S)-2-[[2-[N-(benzenesulfonyl)-3,4-dimethylanilino]acetyl]-[(2-methylphenyl)methyl]amino]-N-[(2S)-butan-2-yl]-3-phenylpropanamide
CID 125110209
N-butan-2-yl-2-[(3-chlorophenyl)methyl-[2-(2-methylphenyl)acetyl]amino]-3-phenylpropanamide
CID 133233482

Frequently Asked Questions

What is the IUPAC name of N-butan-2-yl-2-[3,3-diphenylpropanoyl-[(2-methylphenyl)methyl]amino]-3-phenylpropanamide?
The IUPAC name of N-butan-2-yl-2-[3,3-diphenylpropanoyl-[(2-methylphenyl)methyl]amino]-3-phenylpropanamide (CID 133227330) is N-butan-2-yl-2-[3,3-diphenylpropanoyl-[(2-methylphenyl)methyl]amino]-3-phenylpropanamide.
What is the SMILES notation for N-butan-2-yl-2-[3,3-diphenylpropanoyl-[(2-methylphenyl)methyl]amino]-3-phenylpropanamide?
The canonical SMILES for N-butan-2-yl-2-[3,3-diphenylpropanoyl-[(2-methylphenyl)methyl]amino]-3-phenylpropanamide is CCC(C)NC(=O)C(Cc1ccccc1)N(Cc1ccccc1C)C(=O)CC(c1ccccc1)c1ccccc1.
What is the InChIKey of N-butan-2-yl-2-[3,3-diphenylpropanoyl-[(2-methylphenyl)methyl]amino]-3-phenylpropanamide?
The InChIKey is RQINSXAGJOMKCC-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H40N2O2/c1-4-28(3)37-36(40)34(24-29-17-8-5-9-18-29)38(26-32-23-15-14-16-27(32)2)35(39)25-33(30-19-10-6-11-20-30)31-21-12-7-13-22-31/h5-23,28,33-34H,4,24-26H2,1-3H3,(H,37,40).
What are the key properties of N-butan-2-yl-2-[3,3-diphenylpropanoyl-[(2-methylphenyl)methyl]amino]-3-phenylpropanamide?
N-butan-2-yl-2-[3,3-diphenylpropanoyl-[(2-methylphenyl)methyl]amino]-3-phenylpropanamide has a molecular weight of 532.73 g/mol, XLogP of 7.07, 12 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-butan-2-yl-2-[3,3-diphenylpropanoyl-[(2-methylphenyl)methyl]amino]-3-phenylpropanamide is sourced from PubChem (CID 133227330), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).