(2S)-2-[(3-bromophenyl)methyl-[3-(4-ethylphenyl)propanoyl]amino]-N-methylpropanamide

C22H27BrN2O2 — CID 100643653

IUPAC(2S)-2-[(3-bromophenyl)methyl-[3-(4-ethylphenyl)propanoyl]amino]-N-methylpropanamide
SMILESCCc1ccc(CCC(=O)N(Cc2cccc(Br)c2)[C@@H](C)C(=O)NC)cc1
InChIInChI=1S/C22H27BrN2O2/c1-4-17-8-10-18(11-9-17)12-13-21(26)25(16(2)22(27)24-3)15-19-6-5-7-20(23)14-19/h5-11,14,16H,4,12-13,15H2,1-3H3,(H,24,27)/t16-/m0/s1
InChIKeyFLPNWMBOQQLSGC-INIZCTEOSA-N
MW431.37 g/mol
LogP4.11
Rot. Bonds8

About (2S)-2-[(3-bromophenyl)methyl-[3-(4-ethylphenyl)propanoyl]amino]-N-methylpropanamide

(2S)-2-[(3-bromophenyl)methyl-[3-(4-ethylphenyl)propanoyl]amino]-N-methylpropanamide (PubChem CID 100643653) has the molecular formula C22H27BrN2O2 and a molecular weight of 431.37 g/mol. Its IUPAC name is (2S)-2-[(3-bromophenyl)methyl-[3-(4-ethylphenyl)propanoyl]amino]-N-methylpropanamide.

Molecular Properties

Compound Name(2S)-2-[(3-bromophenyl)methyl-[3-(4-ethylphenyl)propanoyl]amino]-N-methylpropanamide
PubChem CID100643653
Molecular FormulaC22H27BrN2O2
Molecular Weight431.37 g/mol
Exact Mass430.13
IUPAC Name(2S)-2-[(3-bromophenyl)methyl-[3-(4-ethylphenyl)propanoyl]amino]-N-methylpropanamide
SMILESCCc1ccc(CCC(=O)N(Cc2cccc(Br)c2)[C@@H](C)C(=O)NC)cc1
InChIInChI=1S/C22H27BrN2O2/c1-4-17-8-10-18(11-9-17)12-13-21(26)25(16(2)22(27)24-3)15-19-6-5-7-20(23)14-19/h5-11,14,16H,4,12-13,15H2,1-3H3,(H,24,27)/t16-/m0/s1
InChIKeyFLPNWMBOQQLSGC-INIZCTEOSA-N
XLogP4.11
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.37
LogP ≤ 54.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

2-[(3-bromophenyl)methyl-[3-(4-ethylphenyl)propanoyl]amino]-N-(2-methylpropyl)propanamide
CID 133211522
N-[(3-bromophenyl)methyl]-N-[(2S)-1-(methylamino)-1-oxopropan-2-yl]butanamide
CID 100645014
(2R)-2-[(3-chlorophenyl)methyl-[3-(4-ethylphenyl)propanoyl]amino]-N-methylpropanamide
CID 100618757
(2S)-2-[(4-bromophenyl)methyl-(3-phenylpropanoyl)amino]-N-methylpropanamide
CID 100646101
(2S)-2-[(3-bromophenyl)methyl-[3-(4-propan-2-ylphenyl)propanoyl]amino]-N-butylpropanamide
CID 100571204
2-[3-(4-ethylphenyl)propanoyl-[(4-fluorophenyl)methyl]amino]-N-methylpropanamide
CID 132655600
2-[(3-bromophenyl)methyl-(3-phenylpropanoyl)amino]-N-(2-methylpropyl)propanamide
CID 133211272
(2S)-2-[(3-bromophenyl)methyl-[3-(4-propan-2-ylphenyl)propanoyl]amino]-N-(2-methylpropyl)propanamide
CID 100730092
2-[(3-chlorophenyl)methyl-(3-phenylpropanoyl)amino]-N-methylpropanamide
CID 132761704
2-[(3-bromophenyl)methyl-[3-(4-tert-butylphenyl)propanoyl]amino]-N-(2-methylpropyl)propanamide
CID 133211460
(2S)-2-[(3-bromophenyl)methyl-[2-(3-methylphenyl)acetyl]amino]-N-methylpropanamide
CID 100645230
2-[(3-bromophenyl)methyl-[3-(4-ethylphenyl)propanoyl]amino]-N-butyl-3-phenylpropanamide
CID 133206254

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[(3-bromophenyl)methyl-[3-(4-ethylphenyl)propanoyl]amino]-N-methylpropanamide?
The IUPAC name of (2S)-2-[(3-bromophenyl)methyl-[3-(4-ethylphenyl)propanoyl]amino]-N-methylpropanamide (CID 100643653) is (2S)-2-[(3-bromophenyl)methyl-[3-(4-ethylphenyl)propanoyl]amino]-N-methylpropanamide.
What is the SMILES notation for (2S)-2-[(3-bromophenyl)methyl-[3-(4-ethylphenyl)propanoyl]amino]-N-methylpropanamide?
The canonical SMILES for (2S)-2-[(3-bromophenyl)methyl-[3-(4-ethylphenyl)propanoyl]amino]-N-methylpropanamide is CCc1ccc(CCC(=O)N(Cc2cccc(Br)c2)[C@@H](C)C(=O)NC)cc1.
What is the InChIKey of (2S)-2-[(3-bromophenyl)methyl-[3-(4-ethylphenyl)propanoyl]amino]-N-methylpropanamide?
The InChIKey is FLPNWMBOQQLSGC-INIZCTEOSA-N. The full InChI is InChI=1S/C22H27BrN2O2/c1-4-17-8-10-18(11-9-17)12-13-21(26)25(16(2)22(27)24-3)15-19-6-5-7-20(23)14-19/h5-11,14,16H,4,12-13,15H2,1-3H3,(H,24,27)/t16-/m0/s1.
What are the key properties of (2S)-2-[(3-bromophenyl)methyl-[3-(4-ethylphenyl)propanoyl]amino]-N-methylpropanamide?
(2S)-2-[(3-bromophenyl)methyl-[3-(4-ethylphenyl)propanoyl]amino]-N-methylpropanamide has a molecular weight of 431.37 g/mol, XLogP of 4.11, 8 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-[3-(4-ethylphenyl)propanoyl]amino]-N-methylpropanamide is sourced from PubChem (CID 100643653), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).