(2S)-2-[(3-bromophenyl)methyl-[2-(2-chlorophenyl)acetyl]amino]-N-butyl-3-phenylpropanamide

C28H30BrClN2O2 — CID 100671570

IUPAC(2S)-2-[(3-bromophenyl)methyl-[2-(2-chlorophenyl)acetyl]amino]-N-butyl-3-phenylpropanamide
SMILESCCCCNC(=O)[C@H](Cc1ccccc1)N(Cc1cccc(Br)c1)C(=O)Cc1ccccc1Cl
InChIInChI=1S/C28H30BrClN2O2/c1-2-3-16-31-28(34)26(18-21-10-5-4-6-11-21)32(20-22-12-9-14-24(29)17-22)27(33)19-23-13-7-8-15-25(23)30/h4-15,17,26H,2-3,16,18-20H2,1H3,(H,31,34)/t26-/m0/s1
InChIKeyGSJZUBFPNVYBDY-SANMLTNESA-N
MW541.92 g/mol
LogP6.20
Rot. Bonds11

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

(2S)-2-[(3-bromophenyl)methyl-[2-(2-chlorophenyl)acetyl]amino]-N-butyl-3-phenylpropanamide (PubChem CID 100671570) has the molecular formula C28H30BrClN2O2 and a molecular weight of 541.92 g/mol. Its IUPAC name is (2S)-2-[(3-bromophenyl)methyl-[2-(2-chlorophenyl)acetyl]amino]-N-butyl-3-phenylpropanamide.

Molecular Properties

Compound Name(2S)-2-[(3-bromophenyl)methyl-[2-(2-chlorophenyl)acetyl]amino]-N-butyl-3-phenylpropanamide
PubChem CID100671570
Molecular FormulaC28H30BrClN2O2
Molecular Weight541.92 g/mol
Exact Mass540.12
IUPAC Name(2S)-2-[(3-bromophenyl)methyl-[2-(2-chlorophenyl)acetyl]amino]-N-butyl-3-phenylpropanamide
SMILESCCCCNC(=O)[C@H](Cc1ccccc1)N(Cc1cccc(Br)c1)C(=O)Cc1ccccc1Cl
InChIInChI=1S/C28H30BrClN2O2/c1-2-3-16-31-28(34)26(18-21-10-5-4-6-11-21)32(20-22-12-9-14-24(29)17-22)27(33)19-23-13-7-8-15-25(23)30/h4-15,17,26H,2-3,16,18-20H2,1H3,(H,31,34)/t26-/m0/s1
InChIKeyGSJZUBFPNVYBDY-SANMLTNESA-N
XLogP6.20
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds11
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500541.92
LogP ≤ 56.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze (2S)-2-[(3-bromophenyl)methyl-[2-(2-chlorophenyl)acetyl]amino]-N-butyl-3-phenylpropanamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(2R)-2-[(3-bromophenyl)methyl-[2-(3,4-dichlorophenyl)acetyl]amino]-N-butyl-3-phenylpropanamide
CID 100671631
(2S)-2-[(3-bromophenyl)methyl-[2-(2-methylphenyl)acetyl]amino]-N-butyl-3-phenylpropanamide
CID 100671718
2-[(3-bromophenyl)methyl-propanoylamino]-N-butyl-3-phenylpropanamide
CID 133206299
2-[(3-bromophenyl)methyl-[2-(2,4-dichlorophenyl)acetyl]amino]-3-phenyl-N-propylpropanamide
CID 132628964
2-[(3-bromophenyl)methyl-[2-(2-chlorophenyl)acetyl]amino]-N-butan-2-yl-3-phenylpropanamide
CID 133228744
(2R)-2-[(3-bromophenyl)methyl-[2-(2-chlorophenoxy)acetyl]amino]-N-butyl-3-phenylpropanamide
CID 100669402
N-butyl-2-[[2-(2-chlorophenyl)acetyl]-[(4-chlorophenyl)methyl]amino]-3-phenylpropanamide
CID 133258771
(2S)-2-[(3-bromophenyl)methyl-(3-phenylpropanoyl)amino]-N-butyl-3-phenylpropanamide
CID 100663557
2-[(3-bromophenyl)methyl-(3-phenylpropanoyl)amino]-N-butyl-3-phenylpropanamide
CID 133232432
(2S)-2-[(4-bromophenyl)methyl-[2-(2,6-dichlorophenyl)acetyl]amino]-N-butyl-3-phenylpropanamide
CID 100680366
(2S)-2-[(4-bromophenyl)methyl-[2-(2,4-dichlorophenyl)acetyl]amino]-N-butyl-3-phenylpropanamide
CID 100680294
(2R)-2-[(3-bromophenyl)methyl-[2-(4-methoxyphenyl)acetyl]amino]-N-butyl-3-phenylpropanamide
CID 100670203

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[(3-bromophenyl)methyl-[2-(2-chlorophenyl)acetyl]amino]-N-butyl-3-phenylpropanamide?
The IUPAC name of (2S)-2-[(3-bromophenyl)methyl-[2-(2-chlorophenyl)acetyl]amino]-N-butyl-3-phenylpropanamide (CID 100671570) is (2S)-2-[(3-bromophenyl)methyl-[2-(2-chlorophenyl)acetyl]amino]-N-butyl-3-phenylpropanamide.
What is the SMILES notation for (2S)-2-[(3-bromophenyl)methyl-[2-(2-chlorophenyl)acetyl]amino]-N-butyl-3-phenylpropanamide?
The canonical SMILES for (2S)-2-[(3-bromophenyl)methyl-[2-(2-chlorophenyl)acetyl]amino]-N-butyl-3-phenylpropanamide is CCCCNC(=O)[C@H](Cc1ccccc1)N(Cc1cccc(Br)c1)C(=O)Cc1ccccc1Cl.
What is the InChIKey of (2S)-2-[(3-bromophenyl)methyl-[2-(2-chlorophenyl)acetyl]amino]-N-butyl-3-phenylpropanamide?
The InChIKey is GSJZUBFPNVYBDY-SANMLTNESA-N. The full InChI is InChI=1S/C28H30BrClN2O2/c1-2-3-16-31-28(34)26(18-21-10-5-4-6-11-21)32(20-22-12-9-14-24(29)17-22)27(33)19-23-13-7-8-15-25(23)30/h4-15,17,26H,2-3,16,18-20H2,1H3,(H,31,34)/t26-/m0/s1.
What are the key properties of (2S)-2-[(3-bromophenyl)methyl-[2-(2-chlorophenyl)acetyl]amino]-N-butyl-3-phenylpropanamide?
(2S)-2-[(3-bromophenyl)methyl-[2-(2-chlorophenyl)acetyl]amino]-N-butyl-3-phenylpropanamide has a molecular weight of 541.92 g/mol, XLogP of 6.20, 11 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[(3-bromophenyl)methyl-[2-(2-chlorophenyl)acetyl]amino]-N-butyl-3-phenylpropanamide is sourced from PubChem (CID 100671570), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).