(2S)-2-[(4-bromophenyl)methyl-[3-(4-propan-2-ylphenyl)propanoyl]amino]-N-butylpropanamide

C26H35BrN2O2 — CID 100577892

IUPAC(2S)-2-[(4-bromophenyl)methyl-[3-(4-propan-2-ylphenyl)propanoyl]amino]-N-butylpropanamide
SMILESCCCCNC(=O)[C@H](C)N(Cc1ccc(Br)cc1)C(=O)CCc1ccc(C(C)C)cc1
InChIInChI=1S/C26H35BrN2O2/c1-5-6-17-28-26(31)20(4)29(18-22-9-14-24(27)15-10-22)25(30)16-11-21-7-12-23(13-8-21)19(2)3/h7-10,12-15,19-20H,5-6,11,16-18H2,1-4H3,(H,28,31)/t20-/m0/s1
InChIKeyKLTUKWNLNKLDCN-FQEVSTJZSA-N
MW487.48 g/mol
LogP5.84
Rot. Bonds11

About (2S)-2-[(4-bromophenyl)methyl-[3-(4-propan-2-ylphenyl)propanoyl]amino]-N-butylpropanamide

(2S)-2-[(4-bromophenyl)methyl-[3-(4-propan-2-ylphenyl)propanoyl]amino]-N-butylpropanamide (PubChem CID 100577892) has the molecular formula C26H35BrN2O2 and a molecular weight of 487.48 g/mol. Its IUPAC name is (2S)-2-[(4-bromophenyl)methyl-[3-(4-propan-2-ylphenyl)propanoyl]amino]-N-butylpropanamide.

Molecular Properties

Compound Name(2S)-2-[(4-bromophenyl)methyl-[3-(4-propan-2-ylphenyl)propanoyl]amino]-N-butylpropanamide
PubChem CID100577892
Molecular FormulaC26H35BrN2O2
Molecular Weight487.48 g/mol
Exact Mass486.19
IUPAC Name(2S)-2-[(4-bromophenyl)methyl-[3-(4-propan-2-ylphenyl)propanoyl]amino]-N-butylpropanamide
SMILESCCCCNC(=O)[C@H](C)N(Cc1ccc(Br)cc1)C(=O)CCc1ccc(C(C)C)cc1
InChIInChI=1S/C26H35BrN2O2/c1-5-6-17-28-26(31)20(4)29(18-22-9-14-24(27)15-10-22)25(30)16-11-21-7-12-23(13-8-21)19(2)3/h7-10,12-15,19-20H,5-6,11,16-18H2,1-4H3,(H,28,31)/t20-/m0/s1
InChIKeyKLTUKWNLNKLDCN-FQEVSTJZSA-N
XLogP5.84
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds11
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500487.48
LogP ≤ 55.84
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-[(4-bromophenyl)methyl-(3-phenylpropanoyl)amino]-N-butylpropanamide
CID 133152094
(2S)-2-[(3-bromophenyl)methyl-[3-(4-propan-2-ylphenyl)propanoyl]amino]-N-butylpropanamide
CID 100571204
N-[(4-bromophenyl)methyl]-N-[(2S)-1-(butylamino)-1-oxopropan-2-yl]butanamide
CID 100578798
2-[benzyl(3-phenylpropanoyl)amino]-N-butylpropanamide
CID 132701689
2-[(4-methoxyphenyl)methyl-[3-(4-propan-2-ylphenyl)propanoyl]amino]-N-propylpropanamide
CID 132667509
(2S)-2-[(4-bromophenyl)methyl-[3-(4-ethylphenyl)propanoyl]amino]-N-(2-methylpropyl)propanamide
CID 100735738
(2S)-2-[benzyl-[3-(4-propan-2-ylphenyl)propanoyl]amino]-N-butyl-3-phenylpropanamide
CID 100584559
N-butyl-2-[3-(4-ethylphenyl)propanoyl-[(4-fluorophenyl)methyl]amino]propanamide
CID 132707568
2-[(3-bromophenyl)methyl-[3-(4-propan-2-ylphenyl)propanoyl]amino]-N-butyl-3-phenylpropanamide
CID 133206255
2-[(2-chlorophenyl)methyl-[3-(4-propan-2-ylphenyl)propanoyl]amino]-N-propylpropanamide
CID 132668608
(2S)-2-[(4-bromophenyl)methyl-[2-(N-(4-methylphenyl)sulfonyl-4-propan-2-ylanilino)acetyl]amino]-N-butylpropanamide
CID 100573959
(2S)-2-[(3-bromophenyl)methyl-[3-(4-propan-2-ylphenyl)propanoyl]amino]-N-(2-methylpropyl)propanamide
CID 100730092

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[(4-bromophenyl)methyl-[3-(4-propan-2-ylphenyl)propanoyl]amino]-N-butylpropanamide?
The IUPAC name of (2S)-2-[(4-bromophenyl)methyl-[3-(4-propan-2-ylphenyl)propanoyl]amino]-N-butylpropanamide (CID 100577892) is (2S)-2-[(4-bromophenyl)methyl-[3-(4-propan-2-ylphenyl)propanoyl]amino]-N-butylpropanamide.
What is the SMILES notation for (2S)-2-[(4-bromophenyl)methyl-[3-(4-propan-2-ylphenyl)propanoyl]amino]-N-butylpropanamide?
The canonical SMILES for (2S)-2-[(4-bromophenyl)methyl-[3-(4-propan-2-ylphenyl)propanoyl]amino]-N-butylpropanamide is CCCCNC(=O)[C@H](C)N(Cc1ccc(Br)cc1)C(=O)CCc1ccc(C(C)C)cc1.
What is the InChIKey of (2S)-2-[(4-bromophenyl)methyl-[3-(4-propan-2-ylphenyl)propanoyl]amino]-N-butylpropanamide?
The InChIKey is KLTUKWNLNKLDCN-FQEVSTJZSA-N. The full InChI is InChI=1S/C26H35BrN2O2/c1-5-6-17-28-26(31)20(4)29(18-22-9-14-24(27)15-10-22)25(30)16-11-21-7-12-23(13-8-21)19(2)3/h7-10,12-15,19-20H,5-6,11,16-18H2,1-4H3,(H,28,31)/t20-/m0/s1.
What are the key properties of (2S)-2-[(4-bromophenyl)methyl-[3-(4-propan-2-ylphenyl)propanoyl]amino]-N-butylpropanamide?
(2S)-2-[(4-bromophenyl)methyl-[3-(4-propan-2-ylphenyl)propanoyl]amino]-N-butylpropanamide has a molecular weight of 487.48 g/mol, XLogP of 5.84, 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-[3-(4-propan-2-ylphenyl)propanoyl]amino]-N-butylpropanamide is sourced from PubChem (CID 100577892), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).