(2S)-2-[(4-bromophenyl)methyl-[2-(2,5-dimethylphenyl)acetyl]amino]-N-butyl-3-phenylpropanamide

C30H35BrN2O2 — CID 100678875

IUPAC(2S)-2-[(4-bromophenyl)methyl-[2-(2,5-dimethylphenyl)acetyl]amino]-N-butyl-3-phenylpropanamide
SMILESCCCCNC(=O)[C@H](Cc1ccccc1)N(Cc1ccc(Br)cc1)C(=O)Cc1cc(C)ccc1C
InChIInChI=1S/C30H35BrN2O2/c1-4-5-17-32-30(35)28(19-24-9-7-6-8-10-24)33(21-25-13-15-27(31)16-14-25)29(34)20-26-18-22(2)11-12-23(26)3/h6-16,18,28H,4-5,17,19-21H2,1-3H3,(H,32,35)/t28-/m0/s1
InChIKeyMOKZGHFTMAUXNF-NDEPHWFRSA-N
MW535.53 g/mol
LogP6.16
Rot. Bonds11

About (2S)-2-[(4-bromophenyl)methyl-[2-(2,5-dimethylphenyl)acetyl]amino]-N-butyl-3-phenylpropanamide

(2S)-2-[(4-bromophenyl)methyl-[2-(2,5-dimethylphenyl)acetyl]amino]-N-butyl-3-phenylpropanamide (PubChem CID 100678875) has the molecular formula C30H35BrN2O2 and a molecular weight of 535.53 g/mol. Its IUPAC name is (2S)-2-[(4-bromophenyl)methyl-[2-(2,5-dimethylphenyl)acetyl]amino]-N-butyl-3-phenylpropanamide.

Molecular Properties

Compound Name(2S)-2-[(4-bromophenyl)methyl-[2-(2,5-dimethylphenyl)acetyl]amino]-N-butyl-3-phenylpropanamide
PubChem CID100678875
Molecular FormulaC30H35BrN2O2
Molecular Weight535.53 g/mol
Exact Mass534.19
IUPAC Name(2S)-2-[(4-bromophenyl)methyl-[2-(2,5-dimethylphenyl)acetyl]amino]-N-butyl-3-phenylpropanamide
SMILESCCCCNC(=O)[C@H](Cc1ccccc1)N(Cc1ccc(Br)cc1)C(=O)Cc1cc(C)ccc1C
InChIInChI=1S/C30H35BrN2O2/c1-4-5-17-32-30(35)28(19-24-9-7-6-8-10-24)33(21-25-13-15-27(31)16-14-25)29(34)20-26-18-22(2)11-12-23(26)3/h6-16,18,28H,4-5,17,19-21H2,1-3H3,(H,32,35)/t28-/m0/s1
InChIKeyMOKZGHFTMAUXNF-NDEPHWFRSA-N
XLogP6.16
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds11
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500535.53
LogP ≤ 56.16
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-[(4-bromophenyl)methyl-[2-(2-methylphenyl)acetyl]amino]-N-butyl-3-phenylpropanamide
CID 100680389
(2S)-N-butyl-2-[[2-(2,5-dimethylphenyl)acetyl]-[(4-fluorophenyl)methyl]amino]-3-phenylpropanamide
CID 100660806
(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]-3-phenyl-N-propan-2-ylpropanamide
CID 100527681
(2S)-2-[(3-bromophenyl)methyl-[2-(2-methylphenyl)acetyl]amino]-N-butyl-3-phenylpropanamide
CID 100671718
N-butyl-2-[(2,6-dichlorophenyl)methyl-[2-(2,5-dimethylphenyl)acetyl]amino]-3-phenylpropanamide
CID 133204436
(2R)-N-butyl-2-[[2-(2-methylphenyl)acetyl]-[(2-methylphenyl)methyl]amino]-3-phenylpropanamide
CID 100591442
N-butyl-2-[(4-methylphenyl)methyl-(2-phenylacetyl)amino]-3-phenylpropanamide
CID 133153411
2-[(4-chlorophenyl)methyl-[2-(2,5-dimethylphenyl)acetyl]amino]-3-phenyl-N-propylpropanamide
CID 132616306
(2S)-2-[(4-bromophenyl)methyl-[2-(2,4-dichlorophenyl)acetyl]amino]-N-butyl-3-phenylpropanamide
CID 100680294
2-[(4-bromophenyl)methyl-[2-(3,5-dimethylphenyl)acetyl]amino]-3-phenyl-N-propylpropanamide
CID 132622234
(2R)-2-[(4-bromophenyl)methyl-[2-(4-methylphenoxy)acetyl]amino]-N-butyl-3-phenylpropanamide
CID 100679995

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[(4-bromophenyl)methyl-[2-(2,5-dimethylphenyl)acetyl]amino]-N-butyl-3-phenylpropanamide?
The IUPAC name of (2S)-2-[(4-bromophenyl)methyl-[2-(2,5-dimethylphenyl)acetyl]amino]-N-butyl-3-phenylpropanamide (CID 100678875) is (2S)-2-[(4-bromophenyl)methyl-[2-(2,5-dimethylphenyl)acetyl]amino]-N-butyl-3-phenylpropanamide.
What is the SMILES notation for (2S)-2-[(4-bromophenyl)methyl-[2-(2,5-dimethylphenyl)acetyl]amino]-N-butyl-3-phenylpropanamide?
The canonical SMILES for (2S)-2-[(4-bromophenyl)methyl-[2-(2,5-dimethylphenyl)acetyl]amino]-N-butyl-3-phenylpropanamide is CCCCNC(=O)[C@H](Cc1ccccc1)N(Cc1ccc(Br)cc1)C(=O)Cc1cc(C)ccc1C.
What is the InChIKey of (2S)-2-[(4-bromophenyl)methyl-[2-(2,5-dimethylphenyl)acetyl]amino]-N-butyl-3-phenylpropanamide?
The InChIKey is MOKZGHFTMAUXNF-NDEPHWFRSA-N. The full InChI is InChI=1S/C30H35BrN2O2/c1-4-5-17-32-30(35)28(19-24-9-7-6-8-10-24)33(21-25-13-15-27(31)16-14-25)29(34)20-26-18-22(2)11-12-23(26)3/h6-16,18,28H,4-5,17,19-21H2,1-3H3,(H,32,35)/t28-/m0/s1.
What are the key properties of (2S)-2-[(4-bromophenyl)methyl-[2-(2,5-dimethylphenyl)acetyl]amino]-N-butyl-3-phenylpropanamide?
(2S)-2-[(4-bromophenyl)methyl-[2-(2,5-dimethylphenyl)acetyl]amino]-N-butyl-3-phenylpropanamide has a molecular weight of 535.53 g/mol, XLogP of 6.16, 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-(2,5-dimethylphenyl)acetyl]amino]-N-butyl-3-phenylpropanamide is sourced from PubChem (CID 100678875), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).