(2S)-2-[(3-bromophenyl)methyl-(3,3-diphenylpropanoyl)amino]-N-cyclopentyl-3-phenylpropanamide

C36H37BrN2O2 — CID 100522212

IUPAC(2S)-2-[(3-bromophenyl)methyl-(3,3-diphenylpropanoyl)amino]-N-cyclopentyl-3-phenylpropanamide
SMILESO=C(NC1CCCC1)[C@H](Cc1ccccc1)N(Cc1cccc(Br)c1)C(=O)CC(c1ccccc1)c1ccccc1
InChIInChI=1S/C36H37BrN2O2/c37-31-20-12-15-28(23-31)26-39(34(24-27-13-4-1-5-14-27)36(41)38-32-21-10-11-22-32)35(40)25-33(29-16-6-2-7-17-29)30-18-8-3-9-19-30/h1-9,12-20,23,32-34H,10-11,21-22,24-26H2,(H,38,41)/t34-/m0/s1
InChIKeyVLJMKFFOKMYPSA-UMSFTDKQSA-N
MW609.61 g/mol
LogP7.67
Rot. Bonds11

About (2S)-2-[(3-bromophenyl)methyl-(3,3-diphenylpropanoyl)amino]-N-cyclopentyl-3-phenylpropanamide

(2S)-2-[(3-bromophenyl)methyl-(3,3-diphenylpropanoyl)amino]-N-cyclopentyl-3-phenylpropanamide (PubChem CID 100522212) has the molecular formula C36H37BrN2O2 and a molecular weight of 609.61 g/mol. Its IUPAC name is (2S)-2-[(3-bromophenyl)methyl-(3,3-diphenylpropanoyl)amino]-N-cyclopentyl-3-phenylpropanamide.

Molecular Properties

Compound Name(2S)-2-[(3-bromophenyl)methyl-(3,3-diphenylpropanoyl)amino]-N-cyclopentyl-3-phenylpropanamide
PubChem CID100522212
Molecular FormulaC36H37BrN2O2
Molecular Weight609.61 g/mol
Exact Mass608.20
IUPAC Name(2S)-2-[(3-bromophenyl)methyl-(3,3-diphenylpropanoyl)amino]-N-cyclopentyl-3-phenylpropanamide
SMILESO=C(NC1CCCC1)[C@H](Cc1ccccc1)N(Cc1cccc(Br)c1)C(=O)CC(c1ccccc1)c1ccccc1
InChIInChI=1S/C36H37BrN2O2/c37-31-20-12-15-28(23-31)26-39(34(24-27-13-4-1-5-14-27)36(41)38-32-21-10-11-22-32)35(40)25-33(29-16-6-2-7-17-29)30-18-8-3-9-19-30/h1-9,12-20,23,32-34H,10-11,21-22,24-26H2,(H,38,41)/t34-/m0/s1
InChIKeyVLJMKFFOKMYPSA-UMSFTDKQSA-N
XLogP7.67
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds11
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500609.61
LogP ≤ 57.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

(2S)-2-[(3-bromophenyl)methyl-(2-phenylacetyl)amino]-N-cyclopentyl-3-phenylpropanamide
CID 100518697
N-[(3-bromophenyl)methyl]-N-[(2R)-1-(cyclohexylamino)-1-oxo-3-phenylpropan-2-yl]butanamide
CID 100632468
(2R)-2-[(3-bromophenyl)methyl-[2-(3,5-dimethylphenyl)acetyl]amino]-N-cyclohexyl-3-phenylpropanamide
CID 100632853
2-[(3-bromophenyl)methyl-[2-(2,6-dichlorophenyl)acetyl]amino]-N-cyclohexyl-3-phenylpropanamide
CID 133253125
(2S)-2-[(3-bromophenyl)methyl-[2-(3-chlorophenyl)acetyl]amino]-N-cyclohexyl-3-phenylpropanamide
CID 100632573
2-[(3-bromophenyl)methyl-[2-(3,5-dimethylphenoxy)acetyl]amino]-N-cyclopentyl-3-phenylpropanamide
CID 133249398
(2R)-2-[[2-[N-(benzenesulfonyl)-3-bromoanilino]acetyl]-[(3-bromophenyl)methyl]amino]-N-cyclohexyl-3-phenylpropanamide
CID 125087536
(2S)-2-[[2-[N-(benzenesulfonyl)-3-bromoanilino]acetyl]-[(3-bromophenyl)methyl]amino]-N-cyclohexyl-3-phenylpropanamide
CID 100624578
(2R)-2-[(3-bromophenyl)methyl-[2-(4-chlorophenyl)sulfanylacetyl]amino]-N-cyclohexyl-3-phenylpropanamide
CID 100623518
(2S)-2-[(3-bromophenyl)methyl-[2-(4-methoxyphenoxy)acetyl]amino]-N-cyclopentyl-3-phenylpropanamide
CID 100518660
(2R)-2-[(3-bromophenyl)methyl-[2-(2,5-dimethylphenyl)acetyl]amino]-N-cyclohexyl-3-phenylpropanamide
CID 100630900
2-[(3-bromophenyl)methyl-[2-(3,4-dichlorophenyl)acetyl]amino]-N-cyclohexyl-3-phenylpropanamide
CID 133253123

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[(3-bromophenyl)methyl-(3,3-diphenylpropanoyl)amino]-N-cyclopentyl-3-phenylpropanamide?
The IUPAC name of (2S)-2-[(3-bromophenyl)methyl-(3,3-diphenylpropanoyl)amino]-N-cyclopentyl-3-phenylpropanamide (CID 100522212) is (2S)-2-[(3-bromophenyl)methyl-(3,3-diphenylpropanoyl)amino]-N-cyclopentyl-3-phenylpropanamide.
What is the SMILES notation for (2S)-2-[(3-bromophenyl)methyl-(3,3-diphenylpropanoyl)amino]-N-cyclopentyl-3-phenylpropanamide?
The canonical SMILES for (2S)-2-[(3-bromophenyl)methyl-(3,3-diphenylpropanoyl)amino]-N-cyclopentyl-3-phenylpropanamide is O=C(NC1CCCC1)[C@H](Cc1ccccc1)N(Cc1cccc(Br)c1)C(=O)CC(c1ccccc1)c1ccccc1.
What is the InChIKey of (2S)-2-[(3-bromophenyl)methyl-(3,3-diphenylpropanoyl)amino]-N-cyclopentyl-3-phenylpropanamide?
The InChIKey is VLJMKFFOKMYPSA-UMSFTDKQSA-N. The full InChI is InChI=1S/C36H37BrN2O2/c37-31-20-12-15-28(23-31)26-39(34(24-27-13-4-1-5-14-27)36(41)38-32-21-10-11-22-32)35(40)25-33(29-16-6-2-7-17-29)30-18-8-3-9-19-30/h1-9,12-20,23,32-34H,10-11,21-22,24-26H2,(H,38,41)/t34-/m0/s1.
What are the key properties of (2S)-2-[(3-bromophenyl)methyl-(3,3-diphenylpropanoyl)amino]-N-cyclopentyl-3-phenylpropanamide?
(2S)-2-[(3-bromophenyl)methyl-(3,3-diphenylpropanoyl)amino]-N-cyclopentyl-3-phenylpropanamide has a molecular weight of 609.61 g/mol, XLogP of 7.67, 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-(3,3-diphenylpropanoyl)amino]-N-cyclopentyl-3-phenylpropanamide is sourced from PubChem (CID 100522212), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).