(2S)-2-[[2-(1-bromonaphthalen-2-yl)oxyacetyl]-[(2-methylphenyl)methyl]amino]-N-methyl-3-phenylpropanamide

C30H29BrN2O3 — CID 100671942

IUPAC(2S)-2-[[2-(1-bromonaphthalen-2-yl)oxyacetyl]-[(2-methylphenyl)methyl]amino]-N-methyl-3-phenylpropanamide
SMILESCNC(=O)[C@H](Cc1ccccc1)N(Cc1ccccc1C)C(=O)COc1ccc2ccccc2c1Br
InChIInChI=1S/C30H29BrN2O3/c1-21-10-6-7-14-24(21)19-33(26(30(35)32-2)18-22-11-4-3-5-12-22)28(34)20-36-27-17-16-23-13-8-9-15-25(23)29(27)31/h3-17,26H,18-20H2,1-2H3,(H,32,35)/t26-/m0/s1
InChIKeyOPXQBZFVPCSPDC-SANMLTNESA-N
MW545.48 g/mol
LogP5.68
Rot. Bonds9

About (2S)-2-[[2-(1-bromonaphthalen-2-yl)oxyacetyl]-[(2-methylphenyl)methyl]amino]-N-methyl-3-phenylpropanamide

(2S)-2-[[2-(1-bromonaphthalen-2-yl)oxyacetyl]-[(2-methylphenyl)methyl]amino]-N-methyl-3-phenylpropanamide (PubChem CID 100671942) has the molecular formula C30H29BrN2O3 and a molecular weight of 545.48 g/mol. Its IUPAC name is (2S)-2-[[2-(1-bromonaphthalen-2-yl)oxyacetyl]-[(2-methylphenyl)methyl]amino]-N-methyl-3-phenylpropanamide.

Molecular Properties

Compound Name(2S)-2-[[2-(1-bromonaphthalen-2-yl)oxyacetyl]-[(2-methylphenyl)methyl]amino]-N-methyl-3-phenylpropanamide
PubChem CID100671942
Molecular FormulaC30H29BrN2O3
Molecular Weight545.48 g/mol
Exact Mass544.14
IUPAC Name(2S)-2-[[2-(1-bromonaphthalen-2-yl)oxyacetyl]-[(2-methylphenyl)methyl]amino]-N-methyl-3-phenylpropanamide
SMILESCNC(=O)[C@H](Cc1ccccc1)N(Cc1ccccc1C)C(=O)COc1ccc2ccccc2c1Br
InChIInChI=1S/C30H29BrN2O3/c1-21-10-6-7-14-24(21)19-33(26(30(35)32-2)18-22-11-4-3-5-12-22)28(34)20-36-27-17-16-23-13-8-9-15-25(23)29(27)31/h3-17,26H,18-20H2,1-2H3,(H,32,35)/t26-/m0/s1
InChIKeyOPXQBZFVPCSPDC-SANMLTNESA-N
XLogP5.68
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500545.48
LogP ≤ 55.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-[[2-(1-bromonaphthalen-2-yl)oxyacetyl]-[(4-methylphenyl)methyl]amino]-N-methyl-3-phenylpropanamide
CID 132626111
2-[benzyl-[2-(1-bromonaphthalen-2-yl)oxyacetyl]amino]-N-methylbutanamide
CID 132943226
(2S)-2-[[2-(2,4-dimethylphenoxy)acetyl]-[(2-methylphenyl)methyl]amino]-N-methyl-3-phenylpropanamide
CID 100673726
2-[benzyl-[2-(1-bromonaphthalen-2-yl)oxyacetyl]amino]-N-(2-methylpropyl)-3-phenylpropanamide
CID 133212152
2-[[2-(2-bromo-4-tert-butylphenoxy)acetyl]-[(2-methylphenyl)methyl]amino]-N-methyl-3-phenylpropanamide
CID 132627096
2-[benzyl-[2-(1-bromonaphthalen-2-yl)oxyacetyl]amino]-N-butyl-3-phenylpropanamide
CID 133152636
2-[[2-(2-tert-butylphenoxy)acetyl]-[(2-methylphenyl)methyl]amino]-N-methyl-3-phenylpropanamide
CID 132615713
2-[[2-(1-bromonaphthalen-2-yl)oxyacetyl]-[(4-methylphenyl)methyl]amino]-3-phenyl-N-propan-2-ylpropanamide
CID 133192241
(2R)-2-[[2-(1-bromonaphthalen-2-yl)oxyacetyl]-[(2-methylphenyl)methyl]amino]-N-propan-2-ylpropanamide
CID 100653036
2-[[2-(1-bromonaphthalen-2-yl)oxyacetyl]-[(2-fluorophenyl)methyl]amino]-N-butyl-3-phenylpropanamide
CID 133231989
2-[[2-(1-bromonaphthalen-2-yl)oxyacetyl]-[(4-bromophenyl)methyl]amino]-N-tert-butyl-3-phenylpropanamide
CID 133196896
N-butyl-2-[(2-methylphenyl)methyl-(2-naphthalen-1-yloxyacetyl)amino]-3-phenylpropanamide
CID 133152979

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[2-(1-bromonaphthalen-2-yl)oxyacetyl]-[(2-methylphenyl)methyl]amino]-N-methyl-3-phenylpropanamide?
The IUPAC name of (2S)-2-[[2-(1-bromonaphthalen-2-yl)oxyacetyl]-[(2-methylphenyl)methyl]amino]-N-methyl-3-phenylpropanamide (CID 100671942) is (2S)-2-[[2-(1-bromonaphthalen-2-yl)oxyacetyl]-[(2-methylphenyl)methyl]amino]-N-methyl-3-phenylpropanamide.
What is the SMILES notation for (2S)-2-[[2-(1-bromonaphthalen-2-yl)oxyacetyl]-[(2-methylphenyl)methyl]amino]-N-methyl-3-phenylpropanamide?
The canonical SMILES for (2S)-2-[[2-(1-bromonaphthalen-2-yl)oxyacetyl]-[(2-methylphenyl)methyl]amino]-N-methyl-3-phenylpropanamide is CNC(=O)[C@H](Cc1ccccc1)N(Cc1ccccc1C)C(=O)COc1ccc2ccccc2c1Br.
What is the InChIKey of (2S)-2-[[2-(1-bromonaphthalen-2-yl)oxyacetyl]-[(2-methylphenyl)methyl]amino]-N-methyl-3-phenylpropanamide?
The InChIKey is OPXQBZFVPCSPDC-SANMLTNESA-N. The full InChI is InChI=1S/C30H29BrN2O3/c1-21-10-6-7-14-24(21)19-33(26(30(35)32-2)18-22-11-4-3-5-12-22)28(34)20-36-27-17-16-23-13-8-9-15-25(23)29(27)31/h3-17,26H,18-20H2,1-2H3,(H,32,35)/t26-/m0/s1.
What are the key properties of (2S)-2-[[2-(1-bromonaphthalen-2-yl)oxyacetyl]-[(2-methylphenyl)methyl]amino]-N-methyl-3-phenylpropanamide?
(2S)-2-[[2-(1-bromonaphthalen-2-yl)oxyacetyl]-[(2-methylphenyl)methyl]amino]-N-methyl-3-phenylpropanamide has a molecular weight of 545.48 g/mol, XLogP of 5.68, 9 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[2-(1-bromonaphthalen-2-yl)oxyacetyl]-[(2-methylphenyl)methyl]amino]-N-methyl-3-phenylpropanamide is sourced from PubChem (CID 100671942), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).