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

C27H26BrCl3N2O3 — CID 100532912

IUPAC(2S)-2-[[2-(4-bromo-2-chlorophenoxy)acetyl]-[(2,4-dichlorophenyl)methyl]amino]-3-phenyl-N-propan-2-ylpropanamide
SMILESCC(C)NC(=O)[C@H](Cc1ccccc1)N(Cc1ccc(Cl)cc1Cl)C(=O)COc1ccc(Br)cc1Cl
InChIInChI=1S/C27H26BrCl3N2O3/c1-17(2)32-27(35)24(12-18-6-4-3-5-7-18)33(15-19-8-10-21(29)14-22(19)30)26(34)16-36-25-11-9-20(28)13-23(25)31/h3-11,13-14,17,24H,12,15-16H2,1-2H3,(H,32,35)/t24-/m0/s1
InChIKeyFZOWIQIBKIJCPZ-DEOSSOPVSA-N
MW612.78 g/mol
LogP6.95
Rot. Bonds10

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

(2S)-2-[[2-(4-bromo-2-chlorophenoxy)acetyl]-[(2,4-dichlorophenyl)methyl]amino]-3-phenyl-N-propan-2-ylpropanamide (PubChem CID 100532912) has the molecular formula C27H26BrCl3N2O3 and a molecular weight of 612.78 g/mol. Its IUPAC name is (2S)-2-[[2-(4-bromo-2-chlorophenoxy)acetyl]-[(2,4-dichlorophenyl)methyl]amino]-3-phenyl-N-propan-2-ylpropanamide.

Molecular Properties

Compound Name(2S)-2-[[2-(4-bromo-2-chlorophenoxy)acetyl]-[(2,4-dichlorophenyl)methyl]amino]-3-phenyl-N-propan-2-ylpropanamide
PubChem CID100532912
Molecular FormulaC27H26BrCl3N2O3
Molecular Weight612.78 g/mol
Exact Mass610.02
IUPAC Name(2S)-2-[[2-(4-bromo-2-chlorophenoxy)acetyl]-[(2,4-dichlorophenyl)methyl]amino]-3-phenyl-N-propan-2-ylpropanamide
SMILESCC(C)NC(=O)[C@H](Cc1ccccc1)N(Cc1ccc(Cl)cc1Cl)C(=O)COc1ccc(Br)cc1Cl
InChIInChI=1S/C27H26BrCl3N2O3/c1-17(2)32-27(35)24(12-18-6-4-3-5-7-18)33(15-19-8-10-21(29)14-22(19)30)26(34)16-36-25-11-9-20(28)13-23(25)31/h3-11,13-14,17,24H,12,15-16H2,1-2H3,(H,32,35)/t24-/m0/s1
InChIKeyFZOWIQIBKIJCPZ-DEOSSOPVSA-N
XLogP6.95
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500612.78
LogP ≤ 56.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

(2R)-2-[[2-(2-chlorophenoxy)acetyl]-[(2,4-dichlorophenyl)methyl]amino]-3-phenyl-N-propan-2-ylpropanamide
CID 100532669
2-[[2-(4-bromo-2-chlorophenoxy)acetyl]-[(2,4-dichlorophenyl)methyl]amino]-N-cyclohexyl-3-phenylpropanamide
CID 133253711
2-[[2-(2-bromo-4-propan-2-ylphenoxy)acetyl]-[(2,4-dichlorophenyl)methyl]amino]-3-phenyl-N-propan-2-ylpropanamide
CID 133150632
(2R)-2-[(2,4-dichlorophenyl)methyl-[2-(2-methoxyphenoxy)acetyl]amino]-3-phenyl-N-propan-2-ylpropanamide
CID 100528962
2-[(2,4-dichlorophenyl)methyl-[2-(2,5-dimethylphenoxy)acetyl]amino]-3-phenyl-N-propan-2-ylpropanamide
CID 133150641
2-[[2-(2,4-dichlorophenoxy)acetyl]-[(4-methylphenyl)methyl]amino]-3-phenyl-N-propan-2-ylpropanamide
CID 133196125
2-[(2,4-dichlorophenyl)methyl-[2-(4-methylphenoxy)acetyl]amino]-3-phenyl-N-propan-2-ylpropanamide
CID 133258022
2-[[2-(4-bromo-3-methylphenoxy)acetyl]-[(2,4-dichlorophenyl)methyl]amino]-3-phenyl-N-propan-2-ylpropanamide
CID 133150626
(2R)-2-[[2-(2-bromo-4-chlorophenoxy)acetyl]-[(4-chlorophenyl)methyl]amino]-3-phenyl-N-propan-2-ylpropanamide
CID 100505031
2-[[2-(2-bromo-4-chlorophenoxy)acetyl]-[(2,4-dichlorophenyl)methyl]amino]-N-methyl-3-phenylpropanamide
CID 132632868
N-butan-2-yl-2-[[2-(2-chlorophenoxy)acetyl]-[(2,4-dichlorophenyl)methyl]amino]-3-phenylpropanamide
CID 133259526
(2R)-2-[[2-(4-bromo-2-chlorophenoxy)acetyl]-[(2,4-dichlorophenyl)methyl]amino]-N-[(2R)-butan-2-yl]butanamide
CID 100722916

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[2-(4-bromo-2-chlorophenoxy)acetyl]-[(2,4-dichlorophenyl)methyl]amino]-3-phenyl-N-propan-2-ylpropanamide?
The IUPAC name of (2S)-2-[[2-(4-bromo-2-chlorophenoxy)acetyl]-[(2,4-dichlorophenyl)methyl]amino]-3-phenyl-N-propan-2-ylpropanamide (CID 100532912) is (2S)-2-[[2-(4-bromo-2-chlorophenoxy)acetyl]-[(2,4-dichlorophenyl)methyl]amino]-3-phenyl-N-propan-2-ylpropanamide.
What is the SMILES notation for (2S)-2-[[2-(4-bromo-2-chlorophenoxy)acetyl]-[(2,4-dichlorophenyl)methyl]amino]-3-phenyl-N-propan-2-ylpropanamide?
The canonical SMILES for (2S)-2-[[2-(4-bromo-2-chlorophenoxy)acetyl]-[(2,4-dichlorophenyl)methyl]amino]-3-phenyl-N-propan-2-ylpropanamide is CC(C)NC(=O)[C@H](Cc1ccccc1)N(Cc1ccc(Cl)cc1Cl)C(=O)COc1ccc(Br)cc1Cl.
What is the InChIKey of (2S)-2-[[2-(4-bromo-2-chlorophenoxy)acetyl]-[(2,4-dichlorophenyl)methyl]amino]-3-phenyl-N-propan-2-ylpropanamide?
The InChIKey is FZOWIQIBKIJCPZ-DEOSSOPVSA-N. The full InChI is InChI=1S/C27H26BrCl3N2O3/c1-17(2)32-27(35)24(12-18-6-4-3-5-7-18)33(15-19-8-10-21(29)14-22(19)30)26(34)16-36-25-11-9-20(28)13-23(25)31/h3-11,13-14,17,24H,12,15-16H2,1-2H3,(H,32,35)/t24-/m0/s1.
What are the key properties of (2S)-2-[[2-(4-bromo-2-chlorophenoxy)acetyl]-[(2,4-dichlorophenyl)methyl]amino]-3-phenyl-N-propan-2-ylpropanamide?
(2S)-2-[[2-(4-bromo-2-chlorophenoxy)acetyl]-[(2,4-dichlorophenyl)methyl]amino]-3-phenyl-N-propan-2-ylpropanamide has a molecular weight of 612.78 g/mol, XLogP of 6.95, 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-bromo-2-chlorophenoxy)acetyl]-[(2,4-dichlorophenyl)methyl]amino]-3-phenyl-N-propan-2-ylpropanamide is sourced from PubChem (CID 100532912), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).