(2S)-2-[3-(4-tert-butylphenyl)propanoyl-[(2-methylphenyl)methyl]amino]-N-(2-methylpropyl)-3-phenylpropanamide

C34H44N2O2 — CID 100744462

IUPAC(2S)-2-[3-(4-tert-butylphenyl)propanoyl-[(2-methylphenyl)methyl]amino]-N-(2-methylpropyl)-3-phenylpropanamide
SMILESCc1ccccc1CN(C(=O)CCc1ccc(C(C)(C)C)cc1)[C@@H](Cc1ccccc1)C(=O)NCC(C)C
InChIInChI=1S/C34H44N2O2/c1-25(2)23-35-33(38)31(22-28-13-8-7-9-14-28)36(24-29-15-11-10-12-26(29)3)32(37)21-18-27-16-19-30(20-17-27)34(4,5)6/h7-17,19-20,25,31H,18,21-24H2,1-6H3,(H,35,38)/t31-/m0/s1
InChIKeyDAKWWVIRPHTPRT-HKBQPEDESA-N
MW512.74 g/mol
LogP6.64
Rot. Bonds11

About (2S)-2-[3-(4-tert-butylphenyl)propanoyl-[(2-methylphenyl)methyl]amino]-N-(2-methylpropyl)-3-phenylpropanamide

(2S)-2-[3-(4-tert-butylphenyl)propanoyl-[(2-methylphenyl)methyl]amino]-N-(2-methylpropyl)-3-phenylpropanamide (PubChem CID 100744462) has the molecular formula C34H44N2O2 and a molecular weight of 512.74 g/mol. Its IUPAC name is (2S)-2-[3-(4-tert-butylphenyl)propanoyl-[(2-methylphenyl)methyl]amino]-N-(2-methylpropyl)-3-phenylpropanamide.

Molecular Properties

Compound Name(2S)-2-[3-(4-tert-butylphenyl)propanoyl-[(2-methylphenyl)methyl]amino]-N-(2-methylpropyl)-3-phenylpropanamide
PubChem CID100744462
Molecular FormulaC34H44N2O2
Molecular Weight512.74 g/mol
Exact Mass512.34
IUPAC Name(2S)-2-[3-(4-tert-butylphenyl)propanoyl-[(2-methylphenyl)methyl]amino]-N-(2-methylpropyl)-3-phenylpropanamide
SMILESCc1ccccc1CN(C(=O)CCc1ccc(C(C)(C)C)cc1)[C@@H](Cc1ccccc1)C(=O)NCC(C)C
InChIInChI=1S/C34H44N2O2/c1-25(2)23-35-33(38)31(22-28-13-8-7-9-14-28)36(24-29-15-11-10-12-26(29)3)32(37)21-18-27-16-19-30(20-17-27)34(4,5)6/h7-17,19-20,25,31H,18,21-24H2,1-6H3,(H,35,38)/t31-/m0/s1
InChIKeyDAKWWVIRPHTPRT-HKBQPEDESA-N
XLogP6.64
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds11
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500512.74
LogP ≤ 56.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

2-[3-(4-tert-butylphenyl)propanoyl-[(2-methylphenyl)methyl]amino]-3-phenyl-N-propan-2-ylpropanamide
CID 133195664
2-[3-(4-tert-butylphenyl)propanoyl-[(2,4-dichlorophenyl)methyl]amino]-N-(2-methylpropyl)-3-phenylpropanamide
CID 133173790
2-[3-(4-tert-butylphenyl)propanoyl-[(2,6-dichlorophenyl)methyl]amino]-N-(2-methylpropyl)-3-phenylpropanamide
CID 133174324
(2R)-2-[[2-(2-methylphenyl)acetyl]-[(2-methylphenyl)methyl]amino]-N-(2-methylpropyl)-3-phenylpropanamide
CID 100745793
2-[3-(2,3-dihydro-1,4-benzodioxin-6-yl)propanoyl-[(2-methylphenyl)methyl]amino]-N-(2-methylpropyl)-3-phenylpropanamide
CID 133232812
2-[(2-fluorophenyl)methyl-(3-phenylpropanoyl)amino]-N-(2-methylpropyl)-3-phenylpropanamide
CID 133171633
(2S)-N-butyl-2-[(2-methylphenyl)methyl-(3-phenylpropanoyl)amino]-3-phenylpropanamide
CID 100585894
2-[3-(4-ethylphenyl)propanoyl-[(2-methylphenyl)methyl]amino]-3-phenyl-N-propan-2-ylpropanamide
CID 133195722
2-[3-(4-tert-butylphenyl)propanoyl-[(4-methylphenyl)methyl]amino]-3-phenyl-N-propan-2-ylpropanamide
CID 133192215
N-[(2-methylphenyl)methyl]-N-[(2S)-1-(2-methylpropylamino)-1-oxo-3-phenylpropan-2-yl]-4-phenoxybutanamide
CID 100744587
(2R)-N-butyl-2-[3-(4-ethylphenyl)propanoyl-[(2-methylphenyl)methyl]amino]-3-phenylpropanamide
CID 100590410
2-[(3-methylphenyl)methyl-[3-(4-methylphenyl)propanoyl]amino]-N-(2-methylpropyl)-3-phenylpropanamide
CID 133233061

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[3-(4-tert-butylphenyl)propanoyl-[(2-methylphenyl)methyl]amino]-N-(2-methylpropyl)-3-phenylpropanamide?
The IUPAC name of (2S)-2-[3-(4-tert-butylphenyl)propanoyl-[(2-methylphenyl)methyl]amino]-N-(2-methylpropyl)-3-phenylpropanamide (CID 100744462) is (2S)-2-[3-(4-tert-butylphenyl)propanoyl-[(2-methylphenyl)methyl]amino]-N-(2-methylpropyl)-3-phenylpropanamide.
What is the SMILES notation for (2S)-2-[3-(4-tert-butylphenyl)propanoyl-[(2-methylphenyl)methyl]amino]-N-(2-methylpropyl)-3-phenylpropanamide?
The canonical SMILES for (2S)-2-[3-(4-tert-butylphenyl)propanoyl-[(2-methylphenyl)methyl]amino]-N-(2-methylpropyl)-3-phenylpropanamide is Cc1ccccc1CN(C(=O)CCc1ccc(C(C)(C)C)cc1)[C@@H](Cc1ccccc1)C(=O)NCC(C)C.
What is the InChIKey of (2S)-2-[3-(4-tert-butylphenyl)propanoyl-[(2-methylphenyl)methyl]amino]-N-(2-methylpropyl)-3-phenylpropanamide?
The InChIKey is DAKWWVIRPHTPRT-HKBQPEDESA-N. The full InChI is InChI=1S/C34H44N2O2/c1-25(2)23-35-33(38)31(22-28-13-8-7-9-14-28)36(24-29-15-11-10-12-26(29)3)32(37)21-18-27-16-19-30(20-17-27)34(4,5)6/h7-17,19-20,25,31H,18,21-24H2,1-6H3,(H,35,38)/t31-/m0/s1.
What are the key properties of (2S)-2-[3-(4-tert-butylphenyl)propanoyl-[(2-methylphenyl)methyl]amino]-N-(2-methylpropyl)-3-phenylpropanamide?
(2S)-2-[3-(4-tert-butylphenyl)propanoyl-[(2-methylphenyl)methyl]amino]-N-(2-methylpropyl)-3-phenylpropanamide has a molecular weight of 512.74 g/mol, XLogP of 6.64, 11 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[3-(4-tert-butylphenyl)propanoyl-[(2-methylphenyl)methyl]amino]-N-(2-methylpropyl)-3-phenylpropanamide is sourced from PubChem (CID 100744462), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).