(2S)-2-[(4-bromophenyl)methyl-[2-(2-methylphenyl)acetyl]amino]-N-butyl-3-phenylpropanamide

C29H33BrN2O2 — CID 100680389

IUPAC(2S)-2-[(4-bromophenyl)methyl-[2-(2-methylphenyl)acetyl]amino]-N-butyl-3-phenylpropanamide
SMILESCCCCNC(=O)[C@H](Cc1ccccc1)N(Cc1ccc(Br)cc1)C(=O)Cc1ccccc1C
InChIInChI=1S/C29H33BrN2O2/c1-3-4-18-31-29(34)27(19-23-11-6-5-7-12-23)32(21-24-14-16-26(30)17-15-24)28(33)20-25-13-9-8-10-22(25)2/h5-17,27H,3-4,18-21H2,1-2H3,(H,31,34)/t27-/m0/s1
InChIKeyUDMQBOWSNSTUFH-MHZLTWQESA-N
MW521.50 g/mol
LogP5.86
Rot. Bonds11

About (2S)-2-[(4-bromophenyl)methyl-[2-(2-methylphenyl)acetyl]amino]-N-butyl-3-phenylpropanamide

(2S)-2-[(4-bromophenyl)methyl-[2-(2-methylphenyl)acetyl]amino]-N-butyl-3-phenylpropanamide (PubChem CID 100680389) has the molecular formula C29H33BrN2O2 and a molecular weight of 521.50 g/mol. Its IUPAC name is (2S)-2-[(4-bromophenyl)methyl-[2-(2-methylphenyl)acetyl]amino]-N-butyl-3-phenylpropanamide.

Molecular Properties

Compound Name(2S)-2-[(4-bromophenyl)methyl-[2-(2-methylphenyl)acetyl]amino]-N-butyl-3-phenylpropanamide
PubChem CID100680389
Molecular FormulaC29H33BrN2O2
Molecular Weight521.50 g/mol
Exact Mass520.17
IUPAC Name(2S)-2-[(4-bromophenyl)methyl-[2-(2-methylphenyl)acetyl]amino]-N-butyl-3-phenylpropanamide
SMILESCCCCNC(=O)[C@H](Cc1ccccc1)N(Cc1ccc(Br)cc1)C(=O)Cc1ccccc1C
InChIInChI=1S/C29H33BrN2O2/c1-3-4-18-31-29(34)27(19-23-11-6-5-7-12-23)32(21-24-14-16-26(30)17-15-24)28(33)20-25-13-9-8-10-22(25)2/h5-17,27H,3-4,18-21H2,1-2H3,(H,31,34)/t27-/m0/s1
InChIKeyUDMQBOWSNSTUFH-MHZLTWQESA-N
XLogP5.86
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds11
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500521.50
LogP ≤ 55.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

(2S)-2-[benzyl-[2-(2-methylphenyl)acetyl]amino]-N-butyl-3-phenylpropanamide
CID 100585388
(2S)-2-[(4-bromophenyl)methyl-[2-(2,5-dimethylphenyl)acetyl]amino]-N-butyl-3-phenylpropanamide
CID 100678875
(2R)-N-butyl-2-[[2-(2-methylphenyl)acetyl]-[(2-methylphenyl)methyl]amino]-3-phenylpropanamide
CID 100591442
(2S)-2-[(3-bromophenyl)methyl-[2-(2-methylphenyl)acetyl]amino]-N-butyl-3-phenylpropanamide
CID 100671718
2-[(4-bromophenyl)methyl-[2-(2-methylphenoxy)acetyl]amino]-N-butyl-3-phenylpropanamide
CID 133206312
(2R)-2-[(4-bromophenyl)methyl-[2-(2-methylphenyl)acetyl]amino]-3-phenyl-N-propan-2-ylpropanamide
CID 100528777
(2S)-2-[(4-bromophenyl)methyl-[2-(2,6-dichlorophenyl)acetyl]amino]-N-butyl-3-phenylpropanamide
CID 100680366
(2S)-2-[(4-bromophenyl)methyl-[2-(2,4-dichlorophenyl)acetyl]amino]-N-butyl-3-phenylpropanamide
CID 100680294
N-butyl-2-[(3-chlorophenyl)methyl-[2-(2-methylphenyl)acetyl]amino]-3-phenylpropanamide
CID 133258988
N-butyl-2-[(4-methylphenyl)methyl-(2-phenylacetyl)amino]-3-phenylpropanamide
CID 133153411
(2S)-2-[(4-bromophenyl)methyl-[3-(4-ethylphenyl)propanoyl]amino]-N-butyl-3-phenylpropanamide
CID 100678999
(2R)-N-butyl-2-[(3-methoxyphenyl)methyl-[2-(2-methylphenyl)acetyl]amino]-3-phenylpropanamide
CID 100713245

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[(4-bromophenyl)methyl-[2-(2-methylphenyl)acetyl]amino]-N-butyl-3-phenylpropanamide?
The IUPAC name of (2S)-2-[(4-bromophenyl)methyl-[2-(2-methylphenyl)acetyl]amino]-N-butyl-3-phenylpropanamide (CID 100680389) is (2S)-2-[(4-bromophenyl)methyl-[2-(2-methylphenyl)acetyl]amino]-N-butyl-3-phenylpropanamide.
What is the SMILES notation for (2S)-2-[(4-bromophenyl)methyl-[2-(2-methylphenyl)acetyl]amino]-N-butyl-3-phenylpropanamide?
The canonical SMILES for (2S)-2-[(4-bromophenyl)methyl-[2-(2-methylphenyl)acetyl]amino]-N-butyl-3-phenylpropanamide is CCCCNC(=O)[C@H](Cc1ccccc1)N(Cc1ccc(Br)cc1)C(=O)Cc1ccccc1C.
What is the InChIKey of (2S)-2-[(4-bromophenyl)methyl-[2-(2-methylphenyl)acetyl]amino]-N-butyl-3-phenylpropanamide?
The InChIKey is UDMQBOWSNSTUFH-MHZLTWQESA-N. The full InChI is InChI=1S/C29H33BrN2O2/c1-3-4-18-31-29(34)27(19-23-11-6-5-7-12-23)32(21-24-14-16-26(30)17-15-24)28(33)20-25-13-9-8-10-22(25)2/h5-17,27H,3-4,18-21H2,1-2H3,(H,31,34)/t27-/m0/s1.
What are the key properties of (2S)-2-[(4-bromophenyl)methyl-[2-(2-methylphenyl)acetyl]amino]-N-butyl-3-phenylpropanamide?
(2S)-2-[(4-bromophenyl)methyl-[2-(2-methylphenyl)acetyl]amino]-N-butyl-3-phenylpropanamide has a molecular weight of 521.50 g/mol, XLogP of 5.86, 11 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[(4-bromophenyl)methyl-[2-(2-methylphenyl)acetyl]amino]-N-butyl-3-phenylpropanamide is sourced from PubChem (CID 100680389), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).