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

C32H32BrClN2O3 — CID 100626835

IUPAC(2S)-2-[[2-(1-bromonaphthalen-2-yl)oxyacetyl]-[(3-chlorophenyl)methyl]amino]-N-butyl-3-phenylpropanamide
SMILESCCCCNC(=O)[C@H](Cc1ccccc1)N(Cc1cccc(Cl)c1)C(=O)COc1ccc2ccccc2c1Br
InChIInChI=1S/C32H32BrClN2O3/c1-2-3-18-35-32(38)28(20-23-10-5-4-6-11-23)36(21-24-12-9-14-26(34)19-24)30(37)22-39-29-17-16-25-13-7-8-15-27(25)31(29)33/h4-17,19,28H,2-3,18,20-22H2,1H3,(H,35,38)/t28-/m0/s1
InChIKeyHTKHEMIMXLLZTG-NDEPHWFRSA-N
MW607.98 g/mol
LogP7.19
Rot. Bonds12

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

(2S)-2-[[2-(1-bromonaphthalen-2-yl)oxyacetyl]-[(3-chlorophenyl)methyl]amino]-N-butyl-3-phenylpropanamide (PubChem CID 100626835) has the molecular formula C32H32BrClN2O3 and a molecular weight of 607.98 g/mol. Its IUPAC name is (2S)-2-[[2-(1-bromonaphthalen-2-yl)oxyacetyl]-[(3-chlorophenyl)methyl]amino]-N-butyl-3-phenylpropanamide.

Molecular Properties

Compound Name(2S)-2-[[2-(1-bromonaphthalen-2-yl)oxyacetyl]-[(3-chlorophenyl)methyl]amino]-N-butyl-3-phenylpropanamide
PubChem CID100626835
Molecular FormulaC32H32BrClN2O3
Molecular Weight607.98 g/mol
Exact Mass606.13
IUPAC Name(2S)-2-[[2-(1-bromonaphthalen-2-yl)oxyacetyl]-[(3-chlorophenyl)methyl]amino]-N-butyl-3-phenylpropanamide
SMILESCCCCNC(=O)[C@H](Cc1ccccc1)N(Cc1cccc(Cl)c1)C(=O)COc1ccc2ccccc2c1Br
InChIInChI=1S/C32H32BrClN2O3/c1-2-3-18-35-32(38)28(20-23-10-5-4-6-11-23)36(21-24-12-9-14-26(34)19-24)30(37)22-39-29-17-16-25-13-7-8-15-27(25)31(29)33/h4-17,19,28H,2-3,18,20-22H2,1H3,(H,35,38)/t28-/m0/s1
InChIKeyHTKHEMIMXLLZTG-NDEPHWFRSA-N
XLogP7.19
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds12
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500607.98
LogP ≤ 57.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

2-[benzyl-[2-(1-bromonaphthalen-2-yl)oxyacetyl]amino]-N-butyl-3-phenylpropanamide
CID 133152636
2-[[2-(1-bromonaphthalen-2-yl)oxyacetyl]-[(3-chlorophenyl)methyl]amino]-N-butylpropanamide
CID 133154192
N-butyl-2-[(3-chlorophenyl)methyl-(2-naphthalen-1-yloxyacetyl)amino]-3-phenylpropanamide
CID 133258903
N-butyl-2-[(3-chlorophenyl)methyl-[2-(2,4-dichlorophenoxy)acetyl]amino]-3-phenylpropanamide
CID 133258652
2-[[2-(1-bromonaphthalen-2-yl)oxyacetyl]-[(2-fluorophenyl)methyl]amino]-N-butyl-3-phenylpropanamide
CID 133231989
(2R)-N-butyl-2-[(3-chlorophenyl)methyl-[2-(2-methoxyphenoxy)acetyl]amino]-3-phenylpropanamide
CID 100616758
(2R)-N-butyl-2-[(3-chlorophenyl)methyl-[2-(2-methylphenoxy)acetyl]amino]-3-phenylpropanamide
CID 100616584
(2R)-2-[[2-(2-bromo-4-chlorophenoxy)acetyl]-[(3-bromophenyl)methyl]amino]-N-butyl-3-phenylpropanamide
CID 100669428
(2S)-N-butyl-2-[[2-(4-chloro-3,5-dimethylphenoxy)acetyl]-[(3-chlorophenyl)methyl]amino]-3-phenylpropanamide
CID 100626910
(2S)-N-butyl-2-[(2,4-dichlorophenyl)methyl-(2-naphthalen-1-yloxyacetyl)amino]-3-phenylpropanamide
CID 100686634
2-[benzyl-[2-(1-bromonaphthalen-2-yl)oxyacetyl]amino]-N-(2-methylpropyl)-3-phenylpropanamide
CID 133212152
2-[[2-(2-bromo-4-chlorophenoxy)acetyl]-[(3,4-dichlorophenyl)methyl]amino]-N-butyl-3-phenylpropanamide
CID 133207244

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[2-(1-bromonaphthalen-2-yl)oxyacetyl]-[(3-chlorophenyl)methyl]amino]-N-butyl-3-phenylpropanamide?
The IUPAC name of (2S)-2-[[2-(1-bromonaphthalen-2-yl)oxyacetyl]-[(3-chlorophenyl)methyl]amino]-N-butyl-3-phenylpropanamide (CID 100626835) is (2S)-2-[[2-(1-bromonaphthalen-2-yl)oxyacetyl]-[(3-chlorophenyl)methyl]amino]-N-butyl-3-phenylpropanamide.
What is the SMILES notation for (2S)-2-[[2-(1-bromonaphthalen-2-yl)oxyacetyl]-[(3-chlorophenyl)methyl]amino]-N-butyl-3-phenylpropanamide?
The canonical SMILES for (2S)-2-[[2-(1-bromonaphthalen-2-yl)oxyacetyl]-[(3-chlorophenyl)methyl]amino]-N-butyl-3-phenylpropanamide is CCCCNC(=O)[C@H](Cc1ccccc1)N(Cc1cccc(Cl)c1)C(=O)COc1ccc2ccccc2c1Br.
What is the InChIKey of (2S)-2-[[2-(1-bromonaphthalen-2-yl)oxyacetyl]-[(3-chlorophenyl)methyl]amino]-N-butyl-3-phenylpropanamide?
The InChIKey is HTKHEMIMXLLZTG-NDEPHWFRSA-N. The full InChI is InChI=1S/C32H32BrClN2O3/c1-2-3-18-35-32(38)28(20-23-10-5-4-6-11-23)36(21-24-12-9-14-26(34)19-24)30(37)22-39-29-17-16-25-13-7-8-15-27(25)31(29)33/h4-17,19,28H,2-3,18,20-22H2,1H3,(H,35,38)/t28-/m0/s1.
What are the key properties of (2S)-2-[[2-(1-bromonaphthalen-2-yl)oxyacetyl]-[(3-chlorophenyl)methyl]amino]-N-butyl-3-phenylpropanamide?
(2S)-2-[[2-(1-bromonaphthalen-2-yl)oxyacetyl]-[(3-chlorophenyl)methyl]amino]-N-butyl-3-phenylpropanamide has a molecular weight of 607.98 g/mol, XLogP of 7.19, 12 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]-[(3-chlorophenyl)methyl]amino]-N-butyl-3-phenylpropanamide is sourced from PubChem (CID 100626835), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).