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

C29H31BrN2O2 — CID 100518697

IUPAC(2S)-2-[(3-bromophenyl)methyl-(2-phenylacetyl)amino]-N-cyclopentyl-3-phenylpropanamide
SMILESO=C(NC1CCCC1)[C@H](Cc1ccccc1)N(Cc1cccc(Br)c1)C(=O)Cc1ccccc1
InChIInChI=1S/C29H31BrN2O2/c30-25-15-9-14-24(18-25)21-32(28(33)20-23-12-5-2-6-13-23)27(19-22-10-3-1-4-11-22)29(34)31-26-16-7-8-17-26/h1-6,9-15,18,26-27H,7-8,16-17,19-21H2,(H,31,34)/t27-/m0/s1
InChIKeyMSPJSLMIQGYJTQ-MHZLTWQESA-N
MW519.48 g/mol
LogP5.69
Rot. Bonds9

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

(2S)-2-[(3-bromophenyl)methyl-(2-phenylacetyl)amino]-N-cyclopentyl-3-phenylpropanamide (PubChem CID 100518697) has the molecular formula C29H31BrN2O2 and a molecular weight of 519.48 g/mol. Its IUPAC name is (2S)-2-[(3-bromophenyl)methyl-(2-phenylacetyl)amino]-N-cyclopentyl-3-phenylpropanamide.

Molecular Properties

Compound Name(2S)-2-[(3-bromophenyl)methyl-(2-phenylacetyl)amino]-N-cyclopentyl-3-phenylpropanamide
PubChem CID100518697
Molecular FormulaC29H31BrN2O2
Molecular Weight519.48 g/mol
Exact Mass518.16
IUPAC Name(2S)-2-[(3-bromophenyl)methyl-(2-phenylacetyl)amino]-N-cyclopentyl-3-phenylpropanamide
SMILESO=C(NC1CCCC1)[C@H](Cc1ccccc1)N(Cc1cccc(Br)c1)C(=O)Cc1ccccc1
InChIInChI=1S/C29H31BrN2O2/c30-25-15-9-14-24(18-25)21-32(28(33)20-23-12-5-2-6-13-23)27(19-22-10-3-1-4-11-22)29(34)31-26-16-7-8-17-26/h1-6,9-15,18,26-27H,7-8,16-17,19-21H2,(H,31,34)/t27-/m0/s1
InChIKeyMSPJSLMIQGYJTQ-MHZLTWQESA-N
XLogP5.69
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500519.48
LogP ≤ 55.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

(2R)-2-[(3-bromophenyl)methyl-[2-(3,5-dimethylphenyl)acetyl]amino]-N-cyclohexyl-3-phenylpropanamide
CID 100632853
(2S)-2-[(3-bromophenyl)methyl-[2-(3-chlorophenyl)acetyl]amino]-N-cyclohexyl-3-phenylpropanamide
CID 100632573
2-[(3-bromophenyl)methyl-[2-(4-methoxyphenyl)acetyl]amino]-N-cyclohexyl-3-phenylpropanamide
CID 133253067
2-[(3-bromophenyl)methyl-[2-(3,4-dichlorophenyl)acetyl]amino]-N-cyclohexyl-3-phenylpropanamide
CID 133253123
(2S)-2-[(3-bromophenyl)methyl-(3,3-diphenylpropanoyl)amino]-N-cyclopentyl-3-phenylpropanamide
CID 100522212
2-[(3-bromophenyl)methyl-[2-(2,6-dichlorophenyl)acetyl]amino]-N-cyclohexyl-3-phenylpropanamide
CID 133253125
N-[(3-bromophenyl)methyl]-N-[(2R)-1-(cyclohexylamino)-1-oxo-3-phenylpropan-2-yl]butanamide
CID 100632468
(2R)-2-[(3-bromophenyl)methyl-[2-(2,5-dimethylphenyl)acetyl]amino]-N-cyclohexyl-3-phenylpropanamide
CID 100630900
(2R)-N-cyclohexyl-2-[(3-methylphenyl)methyl-(2-phenylacetyl)amino]-3-phenylpropanamide
CID 100581156
(2R)-2-[(3-chlorophenyl)methyl-(2-phenylacetyl)amino]-N-cyclohexyl-3-phenylpropanamide
CID 100595238
(2S)-2-[(3-bromophenyl)methyl-[2-(2-chloro-6-fluorophenyl)acetyl]amino]-N-cyclopentyl-3-phenylpropanamide
CID 100523401
(2R)-2-[(3-bromophenyl)methyl-(2-phenylacetyl)amino]-3-phenyl-N-propan-2-ylpropanamide
CID 100517856

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[(3-bromophenyl)methyl-(2-phenylacetyl)amino]-N-cyclopentyl-3-phenylpropanamide?
The IUPAC name of (2S)-2-[(3-bromophenyl)methyl-(2-phenylacetyl)amino]-N-cyclopentyl-3-phenylpropanamide (CID 100518697) is (2S)-2-[(3-bromophenyl)methyl-(2-phenylacetyl)amino]-N-cyclopentyl-3-phenylpropanamide.
What is the SMILES notation for (2S)-2-[(3-bromophenyl)methyl-(2-phenylacetyl)amino]-N-cyclopentyl-3-phenylpropanamide?
The canonical SMILES for (2S)-2-[(3-bromophenyl)methyl-(2-phenylacetyl)amino]-N-cyclopentyl-3-phenylpropanamide is O=C(NC1CCCC1)[C@H](Cc1ccccc1)N(Cc1cccc(Br)c1)C(=O)Cc1ccccc1.
What is the InChIKey of (2S)-2-[(3-bromophenyl)methyl-(2-phenylacetyl)amino]-N-cyclopentyl-3-phenylpropanamide?
The InChIKey is MSPJSLMIQGYJTQ-MHZLTWQESA-N. The full InChI is InChI=1S/C29H31BrN2O2/c30-25-15-9-14-24(18-25)21-32(28(33)20-23-12-5-2-6-13-23)27(19-22-10-3-1-4-11-22)29(34)31-26-16-7-8-17-26/h1-6,9-15,18,26-27H,7-8,16-17,19-21H2,(H,31,34)/t27-/m0/s1.
What are the key properties of (2S)-2-[(3-bromophenyl)methyl-(2-phenylacetyl)amino]-N-cyclopentyl-3-phenylpropanamide?
(2S)-2-[(3-bromophenyl)methyl-(2-phenylacetyl)amino]-N-cyclopentyl-3-phenylpropanamide has a molecular weight of 519.48 g/mol, XLogP of 5.69, 9 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-phenylacetyl)amino]-N-cyclopentyl-3-phenylpropanamide is sourced from PubChem (CID 100518697), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).