(2S)-2-[[2-(4-bromophenoxy)acetyl]-[(2,6-dichlorophenyl)methyl]amino]-3-phenyl-N-propan-2-ylpropanamide

C27H27BrCl2N2O3 — CID 100543913

IUPAC(2S)-2-[[2-(4-bromophenoxy)acetyl]-[(2,6-dichlorophenyl)methyl]amino]-3-phenyl-N-propan-2-ylpropanamide
SMILESCC(C)NC(=O)[C@H](Cc1ccccc1)N(Cc1c(Cl)cccc1Cl)C(=O)COc1ccc(Br)cc1
InChIInChI=1S/C27H27BrCl2N2O3/c1-18(2)31-27(34)25(15-19-7-4-3-5-8-19)32(16-22-23(29)9-6-10-24(22)30)26(33)17-35-21-13-11-20(28)12-14-21/h3-14,18,25H,15-17H2,1-2H3,(H,31,34)/t25-/m0/s1
InChIKeyPFOSPKXXIRZTJI-VWLOTQADSA-N
MW578.33 g/mol
LogP6.30
Rot. Bonds10

About (2S)-2-[[2-(4-bromophenoxy)acetyl]-[(2,6-dichlorophenyl)methyl]amino]-3-phenyl-N-propan-2-ylpropanamide

(2S)-2-[[2-(4-bromophenoxy)acetyl]-[(2,6-dichlorophenyl)methyl]amino]-3-phenyl-N-propan-2-ylpropanamide (PubChem CID 100543913) has the molecular formula C27H27BrCl2N2O3 and a molecular weight of 578.33 g/mol. Its IUPAC name is (2S)-2-[[2-(4-bromophenoxy)acetyl]-[(2,6-dichlorophenyl)methyl]amino]-3-phenyl-N-propan-2-ylpropanamide.

Molecular Properties

Compound Name(2S)-2-[[2-(4-bromophenoxy)acetyl]-[(2,6-dichlorophenyl)methyl]amino]-3-phenyl-N-propan-2-ylpropanamide
PubChem CID100543913
Molecular FormulaC27H27BrCl2N2O3
Molecular Weight578.33 g/mol
Exact Mass576.06
IUPAC Name(2S)-2-[[2-(4-bromophenoxy)acetyl]-[(2,6-dichlorophenyl)methyl]amino]-3-phenyl-N-propan-2-ylpropanamide
SMILESCC(C)NC(=O)[C@H](Cc1ccccc1)N(Cc1c(Cl)cccc1Cl)C(=O)COc1ccc(Br)cc1
InChIInChI=1S/C27H27BrCl2N2O3/c1-18(2)31-27(34)25(15-19-7-4-3-5-8-19)32(16-22-23(29)9-6-10-24(22)30)26(33)17-35-21-13-11-20(28)12-14-21/h3-14,18,25H,15-17H2,1-2H3,(H,31,34)/t25-/m0/s1
InChIKeyPFOSPKXXIRZTJI-VWLOTQADSA-N
XLogP6.30
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500578.33
LogP ≤ 56.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

(2R)-2-[[2-(4-bromophenoxy)acetyl]-[(2,6-dichlorophenyl)methyl]amino]-3-phenyl-N-propan-2-ylpropanamide
CID 100543905
(2R)-2-[(2,6-dichlorophenyl)methyl-[2-(3,5-dimethylphenoxy)acetyl]amino]-3-phenyl-N-propan-2-ylpropanamide
CID 100543665
(2R)-2-[(2,6-dichlorophenyl)methyl-[2-(2-methylphenoxy)acetyl]amino]-3-phenyl-N-propan-2-ylpropanamide
CID 100540118
2-[[2-(4-bromophenoxy)acetyl]-[(2-chlorophenyl)methyl]amino]-N-butan-2-yl-3-phenylpropanamide
CID 133221045
(2R)-2-[(4-bromophenyl)methyl-[2-(4-tert-butylphenoxy)acetyl]amino]-3-phenyl-N-propan-2-ylpropanamide
CID 100527224
2-[(2,6-dichlorophenyl)methyl-[2-(2-fluorophenoxy)acetyl]amino]-3-phenyl-N-propan-2-ylpropanamide
CID 133154157
(2R)-2-[[2-(1-bromonaphthalen-2-yl)oxyacetyl]-[(2,6-dichlorophenyl)methyl]amino]-3-phenyl-N-propan-2-ylpropanamide
CID 100544091
2-[[2-(2-bromo-4-propan-2-ylphenoxy)acetyl]-[(2,6-dichlorophenyl)methyl]amino]-3-phenyl-N-propan-2-ylpropanamide
CID 133154083
(2R)-2-[[2-(2-bromo-4-propan-2-ylphenoxy)acetyl]-[(2,6-dichlorophenyl)methyl]amino]-3-phenyl-N-propan-2-ylpropanamide
CID 100544031
N-[(2,6-dichlorophenyl)methyl]-N-[(2S)-1-oxo-3-phenyl-1-(propan-2-ylamino)propan-2-yl]-4-phenoxybutanamide
CID 100543703
2-[(2,6-dichlorophenyl)methyl-[2-(4-propan-2-ylphenoxy)acetyl]amino]-N-methyl-3-phenylpropanamide
CID 132621034
(2R)-2-[(4-bromophenyl)methyl-[2-(4-chloro-3,5-dimethylphenoxy)acetyl]amino]-3-phenyl-N-propan-2-ylpropanamide
CID 100527213

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[2-(4-bromophenoxy)acetyl]-[(2,6-dichlorophenyl)methyl]amino]-3-phenyl-N-propan-2-ylpropanamide?
The IUPAC name of (2S)-2-[[2-(4-bromophenoxy)acetyl]-[(2,6-dichlorophenyl)methyl]amino]-3-phenyl-N-propan-2-ylpropanamide (CID 100543913) is (2S)-2-[[2-(4-bromophenoxy)acetyl]-[(2,6-dichlorophenyl)methyl]amino]-3-phenyl-N-propan-2-ylpropanamide.
What is the SMILES notation for (2S)-2-[[2-(4-bromophenoxy)acetyl]-[(2,6-dichlorophenyl)methyl]amino]-3-phenyl-N-propan-2-ylpropanamide?
The canonical SMILES for (2S)-2-[[2-(4-bromophenoxy)acetyl]-[(2,6-dichlorophenyl)methyl]amino]-3-phenyl-N-propan-2-ylpropanamide is CC(C)NC(=O)[C@H](Cc1ccccc1)N(Cc1c(Cl)cccc1Cl)C(=O)COc1ccc(Br)cc1.
What is the InChIKey of (2S)-2-[[2-(4-bromophenoxy)acetyl]-[(2,6-dichlorophenyl)methyl]amino]-3-phenyl-N-propan-2-ylpropanamide?
The InChIKey is PFOSPKXXIRZTJI-VWLOTQADSA-N. The full InChI is InChI=1S/C27H27BrCl2N2O3/c1-18(2)31-27(34)25(15-19-7-4-3-5-8-19)32(16-22-23(29)9-6-10-24(22)30)26(33)17-35-21-13-11-20(28)12-14-21/h3-14,18,25H,15-17H2,1-2H3,(H,31,34)/t25-/m0/s1.
What are the key properties of (2S)-2-[[2-(4-bromophenoxy)acetyl]-[(2,6-dichlorophenyl)methyl]amino]-3-phenyl-N-propan-2-ylpropanamide?
(2S)-2-[[2-(4-bromophenoxy)acetyl]-[(2,6-dichlorophenyl)methyl]amino]-3-phenyl-N-propan-2-ylpropanamide has a molecular weight of 578.33 g/mol, XLogP of 6.30, 10 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[2-(4-bromophenoxy)acetyl]-[(2,6-dichlorophenyl)methyl]amino]-3-phenyl-N-propan-2-ylpropanamide is sourced from PubChem (CID 100543913), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).