(2S)-2-[(3-bromophenyl)methyl-[2-(2,5-dimethylphenoxy)acetyl]amino]-N-butyl-3-phenylpropanamide

C30H35BrN2O3 — CID 100669705

IUPAC(2S)-2-[(3-bromophenyl)methyl-[2-(2,5-dimethylphenoxy)acetyl]amino]-N-butyl-3-phenylpropanamide
SMILESCCCCNC(=O)[C@H](Cc1ccccc1)N(Cc1cccc(Br)c1)C(=O)COc1cc(C)ccc1C
InChIInChI=1S/C30H35BrN2O3/c1-4-5-16-32-30(35)27(19-24-10-7-6-8-11-24)33(20-25-12-9-13-26(31)18-25)29(34)21-36-28-17-22(2)14-15-23(28)3/h6-15,17-18,27H,4-5,16,19-21H2,1-3H3,(H,32,35)/t27-/m0/s1
InChIKeyKGOQBEBHBFTWAV-MHZLTWQESA-N
MW551.53 g/mol
LogP6.00
Rot. Bonds12

About (2S)-2-[(3-bromophenyl)methyl-[2-(2,5-dimethylphenoxy)acetyl]amino]-N-butyl-3-phenylpropanamide

(2S)-2-[(3-bromophenyl)methyl-[2-(2,5-dimethylphenoxy)acetyl]amino]-N-butyl-3-phenylpropanamide (PubChem CID 100669705) has the molecular formula C30H35BrN2O3 and a molecular weight of 551.53 g/mol. Its IUPAC name is (2S)-2-[(3-bromophenyl)methyl-[2-(2,5-dimethylphenoxy)acetyl]amino]-N-butyl-3-phenylpropanamide.

Molecular Properties

Compound Name(2S)-2-[(3-bromophenyl)methyl-[2-(2,5-dimethylphenoxy)acetyl]amino]-N-butyl-3-phenylpropanamide
PubChem CID100669705
Molecular FormulaC30H35BrN2O3
Molecular Weight551.53 g/mol
Exact Mass550.18
IUPAC Name(2S)-2-[(3-bromophenyl)methyl-[2-(2,5-dimethylphenoxy)acetyl]amino]-N-butyl-3-phenylpropanamide
SMILESCCCCNC(=O)[C@H](Cc1ccccc1)N(Cc1cccc(Br)c1)C(=O)COc1cc(C)ccc1C
InChIInChI=1S/C30H35BrN2O3/c1-4-5-16-32-30(35)27(19-24-10-7-6-8-11-24)33(20-25-12-9-13-26(31)18-25)29(34)21-36-28-17-22(2)14-15-23(28)3/h6-15,17-18,27H,4-5,16,19-21H2,1-3H3,(H,32,35)/t27-/m0/s1
InChIKeyKGOQBEBHBFTWAV-MHZLTWQESA-N
XLogP6.00
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds12
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500551.53
LogP ≤ 56.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(2R)-2-[(3-bromophenyl)methyl-[2-(2,4-dimethylphenoxy)acetyl]amino]-N-butyl-3-phenylpropanamide
CID 100671457
(2S)-2-[(3-bromophenyl)methyl-[2-(2-methylphenoxy)acetyl]amino]-N-butyl-3-phenylpropanamide
CID 100662880
(2S)-2-[(3-bromophenyl)methyl-[2-(2,3-dimethylphenoxy)acetyl]amino]-N-butyl-3-phenylpropanamide
CID 100671441
2-[(3-bromophenyl)methyl-[2-(4-chloro-3,5-dimethylphenoxy)acetyl]amino]-N-butyl-3-phenylpropanamide
CID 133206220
(2S)-N-butyl-2-[(4-chlorophenyl)methyl-[2-(2,5-dimethylphenoxy)acetyl]amino]-3-phenylpropanamide
CID 100639386
(2R)-2-[(3-bromophenyl)methyl-[2-(2-chlorophenoxy)acetyl]amino]-N-butyl-3-phenylpropanamide
CID 100669402
(2R)-N-butyl-2-[[2-(2,4-dimethylphenoxy)acetyl]-[(3-methylphenyl)methyl]amino]-3-phenylpropanamide
CID 100598155
(2S)-2-[(3-bromophenyl)methyl-[2-(2,5-dimethylphenoxy)acetyl]amino]-N-cyclohexyl-3-phenylpropanamide
CID 100630215
2-[benzyl-[2-(2,5-dimethylphenoxy)acetyl]amino]-3-phenyl-N-propylpropanamide
CID 132613864
N-butyl-2-[(3-methylphenyl)methyl-[2-(2,3,5-trimethylphenoxy)acetyl]amino]-3-phenylpropanamide
CID 133153328
(2R)-2-[[2-(2-bromo-4-chlorophenoxy)acetyl]-[(3-bromophenyl)methyl]amino]-N-butyl-3-phenylpropanamide
CID 100669428
(2R)-2-[(3-bromophenyl)methyl-[2-(4-chloro-3-methylphenoxy)acetyl]amino]-N-butyl-3-phenylpropanamide
CID 100669654

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[(3-bromophenyl)methyl-[2-(2,5-dimethylphenoxy)acetyl]amino]-N-butyl-3-phenylpropanamide?
The IUPAC name of (2S)-2-[(3-bromophenyl)methyl-[2-(2,5-dimethylphenoxy)acetyl]amino]-N-butyl-3-phenylpropanamide (CID 100669705) is (2S)-2-[(3-bromophenyl)methyl-[2-(2,5-dimethylphenoxy)acetyl]amino]-N-butyl-3-phenylpropanamide.
What is the SMILES notation for (2S)-2-[(3-bromophenyl)methyl-[2-(2,5-dimethylphenoxy)acetyl]amino]-N-butyl-3-phenylpropanamide?
The canonical SMILES for (2S)-2-[(3-bromophenyl)methyl-[2-(2,5-dimethylphenoxy)acetyl]amino]-N-butyl-3-phenylpropanamide is CCCCNC(=O)[C@H](Cc1ccccc1)N(Cc1cccc(Br)c1)C(=O)COc1cc(C)ccc1C.
What is the InChIKey of (2S)-2-[(3-bromophenyl)methyl-[2-(2,5-dimethylphenoxy)acetyl]amino]-N-butyl-3-phenylpropanamide?
The InChIKey is KGOQBEBHBFTWAV-MHZLTWQESA-N. The full InChI is InChI=1S/C30H35BrN2O3/c1-4-5-16-32-30(35)27(19-24-10-7-6-8-11-24)33(20-25-12-9-13-26(31)18-25)29(34)21-36-28-17-22(2)14-15-23(28)3/h6-15,17-18,27H,4-5,16,19-21H2,1-3H3,(H,32,35)/t27-/m0/s1.
What are the key properties of (2S)-2-[(3-bromophenyl)methyl-[2-(2,5-dimethylphenoxy)acetyl]amino]-N-butyl-3-phenylpropanamide?
(2S)-2-[(3-bromophenyl)methyl-[2-(2,5-dimethylphenoxy)acetyl]amino]-N-butyl-3-phenylpropanamide has a molecular weight of 551.53 g/mol, XLogP of 6.00, 12 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[(3-bromophenyl)methyl-[2-(2,5-dimethylphenoxy)acetyl]amino]-N-butyl-3-phenylpropanamide is sourced from PubChem (CID 100669705), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).