(2R)-2-[(3-bromophenyl)methyl-(2-phenylacetyl)amino]-3-phenyl-N-propan-2-ylpropanamide

C27H29BrN2O2 — CID 100517856

IUPAC(2R)-2-[(3-bromophenyl)methyl-(2-phenylacetyl)amino]-3-phenyl-N-propan-2-ylpropanamide
SMILESCC(C)NC(=O)[C@@H](Cc1ccccc1)N(Cc1cccc(Br)c1)C(=O)Cc1ccccc1
InChIInChI=1S/C27H29BrN2O2/c1-20(2)29-27(32)25(17-21-10-5-3-6-11-21)30(19-23-14-9-15-24(28)16-23)26(31)18-22-12-7-4-8-13-22/h3-16,20,25H,17-19H2,1-2H3,(H,29,32)/t25-/m1/s1
InChIKeyDSXGBJDDRJUNPW-RUZDIDTESA-N
MW493.45 g/mol
LogP5.16
Rot. Bonds9

About (2R)-2-[(3-bromophenyl)methyl-(2-phenylacetyl)amino]-3-phenyl-N-propan-2-ylpropanamide

(2R)-2-[(3-bromophenyl)methyl-(2-phenylacetyl)amino]-3-phenyl-N-propan-2-ylpropanamide (PubChem CID 100517856) has the molecular formula C27H29BrN2O2 and a molecular weight of 493.45 g/mol. Its IUPAC name is (2R)-2-[(3-bromophenyl)methyl-(2-phenylacetyl)amino]-3-phenyl-N-propan-2-ylpropanamide.

Molecular Properties

Compound Name(2R)-2-[(3-bromophenyl)methyl-(2-phenylacetyl)amino]-3-phenyl-N-propan-2-ylpropanamide
PubChem CID100517856
Molecular FormulaC27H29BrN2O2
Molecular Weight493.45 g/mol
Exact Mass492.14
IUPAC Name(2R)-2-[(3-bromophenyl)methyl-(2-phenylacetyl)amino]-3-phenyl-N-propan-2-ylpropanamide
SMILESCC(C)NC(=O)[C@@H](Cc1ccccc1)N(Cc1cccc(Br)c1)C(=O)Cc1ccccc1
InChIInChI=1S/C27H29BrN2O2/c1-20(2)29-27(32)25(17-21-10-5-3-6-11-21)30(19-23-14-9-15-24(28)16-23)26(31)18-22-12-7-4-8-13-22/h3-16,20,25H,17-19H2,1-2H3,(H,29,32)/t25-/m1/s1
InChIKeyDSXGBJDDRJUNPW-RUZDIDTESA-N
XLogP5.16
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500493.45
LogP ≤ 55.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

(2S)-2-[(3-bromophenyl)methyl-[2-(3-methylphenyl)acetyl]amino]-3-phenyl-N-propan-2-ylpropanamide
CID 100523241
N-[(3-bromophenyl)methyl]-N-[(2S)-1-oxo-3-phenyl-1-(propan-2-ylamino)propan-2-yl]butanamide
CID 100523057
N-[(3-bromophenyl)methyl]-N-[1-oxo-3-phenyl-1-(propan-2-ylamino)propan-2-yl]butanamide
CID 133257594
(2S)-2-[(3-bromophenyl)methyl-[2-(2,4-dichlorophenyl)acetyl]amino]-3-phenyl-N-propan-2-ylpropanamide
CID 100523148
2-[(3-chlorophenyl)methyl-(2-phenylacetyl)amino]-3-phenyl-N-propan-2-ylpropanamide
CID 133192674
(2S)-2-[(3-bromophenyl)methyl-[3-(2-chlorophenyl)propanoyl]amino]-3-phenyl-N-propan-2-ylpropanamide
CID 100522467
(2S)-2-[(3-bromophenyl)methyl-(3-naphthalen-1-ylpropanoyl)amino]-3-phenyl-N-propan-2-ylpropanamide
CID 100522740
2-[(3-bromophenyl)methyl-(3-naphthalen-1-ylpropanoyl)amino]-3-phenyl-N-propan-2-ylpropanamide
CID 133257570
(2S)-2-[(3-bromophenyl)methyl-(2-phenylacetyl)amino]-N-cyclopentyl-3-phenylpropanamide
CID 100518697
(2S)-2-[(3-bromophenyl)methyl-[3-(4-methylphenyl)propanoyl]amino]-3-phenyl-N-propan-2-ylpropanamide
CID 100521035
(2R)-2-[(3-bromophenyl)methyl-[2-[(2-fluorophenyl)methylsulfanyl]acetyl]amino]-3-phenyl-N-propan-2-ylpropanamide
CID 100522771
2-[(3-bromophenyl)methyl-[2-(4-chlorophenyl)acetyl]amino]-N-methyl-3-phenylpropanamide
CID 132619394

Frequently Asked Questions

What is the IUPAC name of (2R)-2-[(3-bromophenyl)methyl-(2-phenylacetyl)amino]-3-phenyl-N-propan-2-ylpropanamide?
The IUPAC name of (2R)-2-[(3-bromophenyl)methyl-(2-phenylacetyl)amino]-3-phenyl-N-propan-2-ylpropanamide (CID 100517856) is (2R)-2-[(3-bromophenyl)methyl-(2-phenylacetyl)amino]-3-phenyl-N-propan-2-ylpropanamide.
What is the SMILES notation for (2R)-2-[(3-bromophenyl)methyl-(2-phenylacetyl)amino]-3-phenyl-N-propan-2-ylpropanamide?
The canonical SMILES for (2R)-2-[(3-bromophenyl)methyl-(2-phenylacetyl)amino]-3-phenyl-N-propan-2-ylpropanamide is CC(C)NC(=O)[C@@H](Cc1ccccc1)N(Cc1cccc(Br)c1)C(=O)Cc1ccccc1.
What is the InChIKey of (2R)-2-[(3-bromophenyl)methyl-(2-phenylacetyl)amino]-3-phenyl-N-propan-2-ylpropanamide?
The InChIKey is DSXGBJDDRJUNPW-RUZDIDTESA-N. The full InChI is InChI=1S/C27H29BrN2O2/c1-20(2)29-27(32)25(17-21-10-5-3-6-11-21)30(19-23-14-9-15-24(28)16-23)26(31)18-22-12-7-4-8-13-22/h3-16,20,25H,17-19H2,1-2H3,(H,29,32)/t25-/m1/s1.
What are the key properties of (2R)-2-[(3-bromophenyl)methyl-(2-phenylacetyl)amino]-3-phenyl-N-propan-2-ylpropanamide?
(2R)-2-[(3-bromophenyl)methyl-(2-phenylacetyl)amino]-3-phenyl-N-propan-2-ylpropanamide has a molecular weight of 493.45 g/mol, XLogP of 5.16, 9 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-[(3-bromophenyl)methyl-(2-phenylacetyl)amino]-3-phenyl-N-propan-2-ylpropanamide is sourced from PubChem (CID 100517856), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).