(2R)-2-[(4-bromophenyl)methyl-(3-naphthalen-1-ylpropanoyl)amino]-N-butyl-3-phenylpropanamide

C33H35BrN2O2 — CID 100679846

IUPAC(2R)-2-[(4-bromophenyl)methyl-(3-naphthalen-1-ylpropanoyl)amino]-N-butyl-3-phenylpropanamide
SMILESCCCCNC(=O)[C@@H](Cc1ccccc1)N(Cc1ccc(Br)cc1)C(=O)CCc1cccc2ccccc12
InChIInChI=1S/C33H35BrN2O2/c1-2-3-22-35-33(38)31(23-25-10-5-4-6-11-25)36(24-26-16-19-29(34)20-17-26)32(37)21-18-28-14-9-13-27-12-7-8-15-30(27)28/h4-17,19-20,31H,2-3,18,21-24H2,1H3,(H,35,38)/t31-/m1/s1
InChIKeyARUUPRKVJADIJO-WJOKGBTCSA-N
MW571.56 g/mol
LogP7.09
Rot. Bonds12

About (2R)-2-[(4-bromophenyl)methyl-(3-naphthalen-1-ylpropanoyl)amino]-N-butyl-3-phenylpropanamide

(2R)-2-[(4-bromophenyl)methyl-(3-naphthalen-1-ylpropanoyl)amino]-N-butyl-3-phenylpropanamide (PubChem CID 100679846) has the molecular formula C33H35BrN2O2 and a molecular weight of 571.56 g/mol. Its IUPAC name is (2R)-2-[(4-bromophenyl)methyl-(3-naphthalen-1-ylpropanoyl)amino]-N-butyl-3-phenylpropanamide.

Molecular Properties

Compound Name(2R)-2-[(4-bromophenyl)methyl-(3-naphthalen-1-ylpropanoyl)amino]-N-butyl-3-phenylpropanamide
PubChem CID100679846
Molecular FormulaC33H35BrN2O2
Molecular Weight571.56 g/mol
Exact Mass570.19
IUPAC Name(2R)-2-[(4-bromophenyl)methyl-(3-naphthalen-1-ylpropanoyl)amino]-N-butyl-3-phenylpropanamide
SMILESCCCCNC(=O)[C@@H](Cc1ccccc1)N(Cc1ccc(Br)cc1)C(=O)CCc1cccc2ccccc12
InChIInChI=1S/C33H35BrN2O2/c1-2-3-22-35-33(38)31(23-25-10-5-4-6-11-25)36(24-26-16-19-29(34)20-17-26)32(37)21-18-28-14-9-13-27-12-7-8-15-30(27)28/h4-17,19-20,31H,2-3,18,21-24H2,1H3,(H,35,38)/t31-/m1/s1
InChIKeyARUUPRKVJADIJO-WJOKGBTCSA-N
XLogP7.09
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds12
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500571.56
LogP ≤ 57.09
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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Frequently Asked Questions

What is the IUPAC name of (2R)-2-[(4-bromophenyl)methyl-(3-naphthalen-1-ylpropanoyl)amino]-N-butyl-3-phenylpropanamide?
The IUPAC name of (2R)-2-[(4-bromophenyl)methyl-(3-naphthalen-1-ylpropanoyl)amino]-N-butyl-3-phenylpropanamide (CID 100679846) is (2R)-2-[(4-bromophenyl)methyl-(3-naphthalen-1-ylpropanoyl)amino]-N-butyl-3-phenylpropanamide.
What is the SMILES notation for (2R)-2-[(4-bromophenyl)methyl-(3-naphthalen-1-ylpropanoyl)amino]-N-butyl-3-phenylpropanamide?
The canonical SMILES for (2R)-2-[(4-bromophenyl)methyl-(3-naphthalen-1-ylpropanoyl)amino]-N-butyl-3-phenylpropanamide is CCCCNC(=O)[C@@H](Cc1ccccc1)N(Cc1ccc(Br)cc1)C(=O)CCc1cccc2ccccc12.
What is the InChIKey of (2R)-2-[(4-bromophenyl)methyl-(3-naphthalen-1-ylpropanoyl)amino]-N-butyl-3-phenylpropanamide?
The InChIKey is ARUUPRKVJADIJO-WJOKGBTCSA-N. The full InChI is InChI=1S/C33H35BrN2O2/c1-2-3-22-35-33(38)31(23-25-10-5-4-6-11-25)36(24-26-16-19-29(34)20-17-26)32(37)21-18-28-14-9-13-27-12-7-8-15-30(27)28/h4-17,19-20,31H,2-3,18,21-24H2,1H3,(H,35,38)/t31-/m1/s1.
What are the key properties of (2R)-2-[(4-bromophenyl)methyl-(3-naphthalen-1-ylpropanoyl)amino]-N-butyl-3-phenylpropanamide?
(2R)-2-[(4-bromophenyl)methyl-(3-naphthalen-1-ylpropanoyl)amino]-N-butyl-3-phenylpropanamide has a molecular weight of 571.56 g/mol, XLogP of 7.09, 12 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-[(4-bromophenyl)methyl-(3-naphthalen-1-ylpropanoyl)amino]-N-butyl-3-phenylpropanamide is sourced from PubChem (CID 100679846), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).