(2S)-2-[(4-bromophenyl)methyl-[3-(4-ethylphenyl)propanoyl]amino]-N-butyl-3-phenylpropanamide

C31H37BrN2O2 — CID 100678999

IUPAC(2S)-2-[(4-bromophenyl)methyl-[3-(4-ethylphenyl)propanoyl]amino]-N-butyl-3-phenylpropanamide
SMILESCCCCNC(=O)[C@H](Cc1ccccc1)N(Cc1ccc(Br)cc1)C(=O)CCc1ccc(CC)cc1
InChIInChI=1S/C31H37BrN2O2/c1-3-5-21-33-31(36)29(22-26-9-7-6-8-10-26)34(23-27-15-18-28(32)19-16-27)30(35)20-17-25-13-11-24(4-2)12-14-25/h6-16,18-19,29H,3-5,17,20-23H2,1-2H3,(H,33,36)/t29-/m0/s1
InChIKeyFVYGORCYHJRADF-LJAQVGFWSA-N
MW549.55 g/mol
LogP6.50
Rot. Bonds13

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

(2S)-2-[(4-bromophenyl)methyl-[3-(4-ethylphenyl)propanoyl]amino]-N-butyl-3-phenylpropanamide (PubChem CID 100678999) has the molecular formula C31H37BrN2O2 and a molecular weight of 549.55 g/mol. Its IUPAC name is (2S)-2-[(4-bromophenyl)methyl-[3-(4-ethylphenyl)propanoyl]amino]-N-butyl-3-phenylpropanamide.

Molecular Properties

Compound Name(2S)-2-[(4-bromophenyl)methyl-[3-(4-ethylphenyl)propanoyl]amino]-N-butyl-3-phenylpropanamide
PubChem CID100678999
Molecular FormulaC31H37BrN2O2
Molecular Weight549.55 g/mol
Exact Mass548.20
IUPAC Name(2S)-2-[(4-bromophenyl)methyl-[3-(4-ethylphenyl)propanoyl]amino]-N-butyl-3-phenylpropanamide
SMILESCCCCNC(=O)[C@H](Cc1ccccc1)N(Cc1ccc(Br)cc1)C(=O)CCc1ccc(CC)cc1
InChIInChI=1S/C31H37BrN2O2/c1-3-5-21-33-31(36)29(22-26-9-7-6-8-10-26)34(23-27-15-18-28(32)19-16-27)30(35)20-17-25-13-11-24(4-2)12-14-25/h6-16,18-19,29H,3-5,17,20-23H2,1-2H3,(H,33,36)/t29-/m0/s1
InChIKeyFVYGORCYHJRADF-LJAQVGFWSA-N
XLogP6.50
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds13
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500549.55
LogP ≤ 56.50
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

2-[(3-bromophenyl)methyl-[3-(4-ethylphenyl)propanoyl]amino]-N-butyl-3-phenylpropanamide
CID 133206254
N-butyl-2-[3-(4-ethylphenyl)propanoyl-[(4-methylphenyl)methyl]amino]-3-phenylpropanamide
CID 133258264
(2R)-N-butyl-2-[(4-chlorophenyl)methyl-[3-(4-ethylphenyl)propanoyl]amino]-3-phenylpropanamide
CID 100640258
(2R)-N-butyl-2-[(4-methylphenyl)methyl-[3-(4-methylphenyl)propanoyl]amino]-3-phenylpropanamide
CID 100603460
2-[benzyl-[3-(4-ethylphenyl)propanoyl]amino]-N-butylbutanamide
CID 132706623
(2R)-N-butyl-2-[3-(4-ethylphenyl)propanoyl-[(2-methylphenyl)methyl]amino]-3-phenylpropanamide
CID 100590410
2-[(3-bromophenyl)methyl-(3-phenylpropanoyl)amino]-N-butyl-3-phenylpropanamide
CID 133232432
(2S)-2-[(3-bromophenyl)methyl-(3-phenylpropanoyl)amino]-N-butyl-3-phenylpropanamide
CID 100663557
(2R)-2-[(4-bromophenyl)methyl-(3-naphthalen-1-ylpropanoyl)amino]-N-butyl-3-phenylpropanamide
CID 100679846
2-[(4-bromophenyl)methyl-(3-phenylpropanoyl)amino]-N-butylpropanamide
CID 133152094
(2S)-2-[benzyl-[3-(4-propan-2-ylphenyl)propanoyl]amino]-N-butyl-3-phenylpropanamide
CID 100584559
N-butyl-2-[(2,6-dichlorophenyl)methyl-[3-(4-ethylphenyl)propanoyl]amino]-3-phenylpropanamide
CID 133204441

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[(4-bromophenyl)methyl-[3-(4-ethylphenyl)propanoyl]amino]-N-butyl-3-phenylpropanamide?
The IUPAC name of (2S)-2-[(4-bromophenyl)methyl-[3-(4-ethylphenyl)propanoyl]amino]-N-butyl-3-phenylpropanamide (CID 100678999) is (2S)-2-[(4-bromophenyl)methyl-[3-(4-ethylphenyl)propanoyl]amino]-N-butyl-3-phenylpropanamide.
What is the SMILES notation for (2S)-2-[(4-bromophenyl)methyl-[3-(4-ethylphenyl)propanoyl]amino]-N-butyl-3-phenylpropanamide?
The canonical SMILES for (2S)-2-[(4-bromophenyl)methyl-[3-(4-ethylphenyl)propanoyl]amino]-N-butyl-3-phenylpropanamide is CCCCNC(=O)[C@H](Cc1ccccc1)N(Cc1ccc(Br)cc1)C(=O)CCc1ccc(CC)cc1.
What is the InChIKey of (2S)-2-[(4-bromophenyl)methyl-[3-(4-ethylphenyl)propanoyl]amino]-N-butyl-3-phenylpropanamide?
The InChIKey is FVYGORCYHJRADF-LJAQVGFWSA-N. The full InChI is InChI=1S/C31H37BrN2O2/c1-3-5-21-33-31(36)29(22-26-9-7-6-8-10-26)34(23-27-15-18-28(32)19-16-27)30(35)20-17-25-13-11-24(4-2)12-14-25/h6-16,18-19,29H,3-5,17,20-23H2,1-2H3,(H,33,36)/t29-/m0/s1.
What are the key properties of (2S)-2-[(4-bromophenyl)methyl-[3-(4-ethylphenyl)propanoyl]amino]-N-butyl-3-phenylpropanamide?
(2S)-2-[(4-bromophenyl)methyl-[3-(4-ethylphenyl)propanoyl]amino]-N-butyl-3-phenylpropanamide has a molecular weight of 549.55 g/mol, XLogP of 6.50, 13 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-[3-(4-ethylphenyl)propanoyl]amino]-N-butyl-3-phenylpropanamide is sourced from PubChem (CID 100678999), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).