2-[(3-bromophenyl)methyl-[3-(4-tert-butylphenyl)propanoyl]amino]-N-(2-methylpropyl)propanamide

C27H37BrN2O2 — CID 133211460

IUPAC2-[(3-bromophenyl)methyl-[3-(4-tert-butylphenyl)propanoyl]amino]-N-(2-methylpropyl)propanamide
SMILESCC(C)CNC(=O)C(C)N(Cc1cccc(Br)c1)C(=O)CCc1ccc(C(C)(C)C)cc1
InChIInChI=1S/C27H37BrN2O2/c1-19(2)17-29-26(32)20(3)30(18-22-8-7-9-24(28)16-22)25(31)15-12-21-10-13-23(14-11-21)27(4,5)6/h7-11,13-14,16,19-20H,12,15,17-18H2,1-6H3,(H,29,32)
InChIKeyFHGZGDRNFOZYNU-UHFFFAOYSA-N
MW501.51 g/mol
LogP5.87
Rot. Bonds9

About 2-[(3-bromophenyl)methyl-[3-(4-tert-butylphenyl)propanoyl]amino]-N-(2-methylpropyl)propanamide

2-[(3-bromophenyl)methyl-[3-(4-tert-butylphenyl)propanoyl]amino]-N-(2-methylpropyl)propanamide (PubChem CID 133211460) has the molecular formula C27H37BrN2O2 and a molecular weight of 501.51 g/mol. Its IUPAC name is 2-[(3-bromophenyl)methyl-[3-(4-tert-butylphenyl)propanoyl]amino]-N-(2-methylpropyl)propanamide.

Molecular Properties

Compound Name2-[(3-bromophenyl)methyl-[3-(4-tert-butylphenyl)propanoyl]amino]-N-(2-methylpropyl)propanamide
PubChem CID133211460
Molecular FormulaC27H37BrN2O2
Molecular Weight501.51 g/mol
Exact Mass500.20
IUPAC Name2-[(3-bromophenyl)methyl-[3-(4-tert-butylphenyl)propanoyl]amino]-N-(2-methylpropyl)propanamide
SMILESCC(C)CNC(=O)C(C)N(Cc1cccc(Br)c1)C(=O)CCc1ccc(C(C)(C)C)cc1
InChIInChI=1S/C27H37BrN2O2/c1-19(2)17-29-26(32)20(3)30(18-22-8-7-9-24(28)16-22)25(31)15-12-21-10-13-23(14-11-21)27(4,5)6/h7-11,13-14,16,19-20H,12,15,17-18H2,1-6H3,(H,29,32)
InChIKeyFHGZGDRNFOZYNU-UHFFFAOYSA-N
XLogP5.87
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500501.51
LogP ≤ 55.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

2-[(3-bromophenyl)methyl-(3-phenylpropanoyl)amino]-N-(2-methylpropyl)propanamide
CID 133211272
2-[(3-bromophenyl)methyl-[3-(4-ethylphenyl)propanoyl]amino]-N-(2-methylpropyl)propanamide
CID 133211522
(2S)-2-[(3-bromophenyl)methyl-[3-(4-propan-2-ylphenyl)propanoyl]amino]-N-(2-methylpropyl)propanamide
CID 100730092
N-[(3-bromophenyl)methyl]-N-[(2S)-1-(2-methylpropylamino)-1-oxopropan-2-yl]butanamide
CID 100730996
(2S)-2-[(3-bromophenyl)methyl-propanoylamino]-N-(2-methylpropyl)propanamide
CID 100730978
2-[3-(4-tert-butylphenyl)propanoyl-[(3-methylphenyl)methyl]amino]-N-ethylpropanamide
CID 132663305
2-[3-(4-tert-butylphenyl)propanoyl-[(3-methylphenyl)methyl]amino]-N-methylpropanamide
CID 132660024
(2S)-2-[(3-bromophenyl)methyl-[3-(4-propan-2-ylphenyl)propanoyl]amino]-N-butylpropanamide
CID 100571204
(2S)-2-[(3-bromophenyl)methyl-[3-(4-ethylphenyl)propanoyl]amino]-N-methylpropanamide
CID 100643653
(2S)-2-[(4-bromophenyl)methyl-[3-(4-ethylphenyl)propanoyl]amino]-N-(2-methylpropyl)propanamide
CID 100735738
(2R)-2-[3-(4-tert-butylphenyl)propanoyl-[(3-methoxyphenyl)methyl]amino]-N-(2-methylpropyl)butanamide
CID 100500273
(2R)-2-[3-(4-tert-butylphenyl)propanoyl-[(3-methoxyphenyl)methyl]amino]-N-propylpropanamide
CID 100520666

Frequently Asked Questions

What is the IUPAC name of 2-[(3-bromophenyl)methyl-[3-(4-tert-butylphenyl)propanoyl]amino]-N-(2-methylpropyl)propanamide?
The IUPAC name of 2-[(3-bromophenyl)methyl-[3-(4-tert-butylphenyl)propanoyl]amino]-N-(2-methylpropyl)propanamide (CID 133211460) is 2-[(3-bromophenyl)methyl-[3-(4-tert-butylphenyl)propanoyl]amino]-N-(2-methylpropyl)propanamide.
What is the SMILES notation for 2-[(3-bromophenyl)methyl-[3-(4-tert-butylphenyl)propanoyl]amino]-N-(2-methylpropyl)propanamide?
The canonical SMILES for 2-[(3-bromophenyl)methyl-[3-(4-tert-butylphenyl)propanoyl]amino]-N-(2-methylpropyl)propanamide is CC(C)CNC(=O)C(C)N(Cc1cccc(Br)c1)C(=O)CCc1ccc(C(C)(C)C)cc1.
What is the InChIKey of 2-[(3-bromophenyl)methyl-[3-(4-tert-butylphenyl)propanoyl]amino]-N-(2-methylpropyl)propanamide?
The InChIKey is FHGZGDRNFOZYNU-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H37BrN2O2/c1-19(2)17-29-26(32)20(3)30(18-22-8-7-9-24(28)16-22)25(31)15-12-21-10-13-23(14-11-21)27(4,5)6/h7-11,13-14,16,19-20H,12,15,17-18H2,1-6H3,(H,29,32).
What are the key properties of 2-[(3-bromophenyl)methyl-[3-(4-tert-butylphenyl)propanoyl]amino]-N-(2-methylpropyl)propanamide?
2-[(3-bromophenyl)methyl-[3-(4-tert-butylphenyl)propanoyl]amino]-N-(2-methylpropyl)propanamide has a molecular weight of 501.51 g/mol, XLogP of 5.87, 9 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3-bromophenyl)methyl-[3-(4-tert-butylphenyl)propanoyl]amino]-N-(2-methylpropyl)propanamide is sourced from PubChem (CID 133211460), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).