(2S)-2-[(3-bromophenyl)methyl-[2-(2-chloro-6-fluorophenyl)acetyl]amino]-N-(2-methylpropyl)propanamide

C22H25BrClFN2O2 — CID 100731098

IUPAC(2S)-2-[(3-bromophenyl)methyl-[2-(2-chloro-6-fluorophenyl)acetyl]amino]-N-(2-methylpropyl)propanamide
SMILESCC(C)CNC(=O)[C@H](C)N(Cc1cccc(Br)c1)C(=O)Cc1c(F)cccc1Cl
InChIInChI=1S/C22H25BrClFN2O2/c1-14(2)12-26-22(29)15(3)27(13-16-6-4-7-17(23)10-16)21(28)11-18-19(24)8-5-9-20(18)25/h4-10,14-15H,11-13H2,1-3H3,(H,26,29)/t15-/m0/s1
InChIKeyRACNYXNSMMLEGM-HNNXBMFYSA-N
MW483.81 g/mol
LogP4.97
Rot. Bonds8

About (2S)-2-[(3-bromophenyl)methyl-[2-(2-chloro-6-fluorophenyl)acetyl]amino]-N-(2-methylpropyl)propanamide

(2S)-2-[(3-bromophenyl)methyl-[2-(2-chloro-6-fluorophenyl)acetyl]amino]-N-(2-methylpropyl)propanamide (PubChem CID 100731098) has the molecular formula C22H25BrClFN2O2 and a molecular weight of 483.81 g/mol. Its IUPAC name is (2S)-2-[(3-bromophenyl)methyl-[2-(2-chloro-6-fluorophenyl)acetyl]amino]-N-(2-methylpropyl)propanamide.

Molecular Properties

Compound Name(2S)-2-[(3-bromophenyl)methyl-[2-(2-chloro-6-fluorophenyl)acetyl]amino]-N-(2-methylpropyl)propanamide
PubChem CID100731098
Molecular FormulaC22H25BrClFN2O2
Molecular Weight483.81 g/mol
Exact Mass482.08
IUPAC Name(2S)-2-[(3-bromophenyl)methyl-[2-(2-chloro-6-fluorophenyl)acetyl]amino]-N-(2-methylpropyl)propanamide
SMILESCC(C)CNC(=O)[C@H](C)N(Cc1cccc(Br)c1)C(=O)Cc1c(F)cccc1Cl
InChIInChI=1S/C22H25BrClFN2O2/c1-14(2)12-26-22(29)15(3)27(13-16-6-4-7-17(23)10-16)21(28)11-18-19(24)8-5-9-20(18)25/h4-10,14-15H,11-13H2,1-3H3,(H,26,29)/t15-/m0/s1
InChIKeyRACNYXNSMMLEGM-HNNXBMFYSA-N
XLogP4.97
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500483.81
LogP ≤ 54.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

(2S)-2-[(3-bromophenyl)methyl-[2-(2-chloro-6-fluorophenyl)acetyl]amino]-N-cyclohexylpropanamide
CID 100565439
2-[[2-(2-chloro-6-fluorophenyl)acetyl]-[(2,4-dichlorophenyl)methyl]amino]-N-(2-methylpropyl)propanamide
CID 132723380
2-[(3-bromophenyl)methyl-[2-(2,6-dichlorophenyl)acetyl]amino]-N-propylpropanamide
CID 132617552
(2S)-2-[(3-bromophenyl)methyl-propanoylamino]-N-(2-methylpropyl)propanamide
CID 100730978
(2S)-2-[(3-bromophenyl)methyl-[2-[(2-chlorophenyl)methylsulfanyl]acetyl]amino]-N-(2-methylpropyl)propanamide
CID 100725277
2-[[2-(2-chloro-6-fluorophenyl)acetyl]-[(3-chlorophenyl)methyl]amino]-N-methylpropanamide
CID 132763474
2-[(3-bromophenyl)methyl-[2-(3,5-dimethylphenyl)acetyl]amino]-N-(2-methylpropyl)propanamide
CID 133211577
2-[(2,6-dichlorophenyl)methyl-[2-(2-fluorophenyl)acetyl]amino]-N-(2-methylpropyl)propanamide
CID 132713835
(2S)-2-[[2-(2-bromo-4-chlorophenoxy)acetyl]-[(3-bromophenyl)methyl]amino]-N-(2-methylpropyl)propanamide
CID 100729305
2-[(4-bromophenyl)methyl-[2-(2-chloro-6-fluorophenyl)acetyl]amino]-N-methylpropanamide
CID 132611888
2-[(3-bromophenyl)methyl-[2-(2-chlorophenoxy)acetyl]amino]-N-(2-methylpropyl)propanamide
CID 133211484
(2S)-2-[(3-bromophenyl)methyl-[2-[(4-chlorophenyl)methylsulfanyl]acetyl]amino]-N-(2-methylpropyl)propanamide
CID 100725307

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[(3-bromophenyl)methyl-[2-(2-chloro-6-fluorophenyl)acetyl]amino]-N-(2-methylpropyl)propanamide?
The IUPAC name of (2S)-2-[(3-bromophenyl)methyl-[2-(2-chloro-6-fluorophenyl)acetyl]amino]-N-(2-methylpropyl)propanamide (CID 100731098) is (2S)-2-[(3-bromophenyl)methyl-[2-(2-chloro-6-fluorophenyl)acetyl]amino]-N-(2-methylpropyl)propanamide.
What is the SMILES notation for (2S)-2-[(3-bromophenyl)methyl-[2-(2-chloro-6-fluorophenyl)acetyl]amino]-N-(2-methylpropyl)propanamide?
The canonical SMILES for (2S)-2-[(3-bromophenyl)methyl-[2-(2-chloro-6-fluorophenyl)acetyl]amino]-N-(2-methylpropyl)propanamide is CC(C)CNC(=O)[C@H](C)N(Cc1cccc(Br)c1)C(=O)Cc1c(F)cccc1Cl.
What is the InChIKey of (2S)-2-[(3-bromophenyl)methyl-[2-(2-chloro-6-fluorophenyl)acetyl]amino]-N-(2-methylpropyl)propanamide?
The InChIKey is RACNYXNSMMLEGM-HNNXBMFYSA-N. The full InChI is InChI=1S/C22H25BrClFN2O2/c1-14(2)12-26-22(29)15(3)27(13-16-6-4-7-17(23)10-16)21(28)11-18-19(24)8-5-9-20(18)25/h4-10,14-15H,11-13H2,1-3H3,(H,26,29)/t15-/m0/s1.
What are the key properties of (2S)-2-[(3-bromophenyl)methyl-[2-(2-chloro-6-fluorophenyl)acetyl]amino]-N-(2-methylpropyl)propanamide?
(2S)-2-[(3-bromophenyl)methyl-[2-(2-chloro-6-fluorophenyl)acetyl]amino]-N-(2-methylpropyl)propanamide has a molecular weight of 483.81 g/mol, XLogP of 4.97, 8 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-(2-chloro-6-fluorophenyl)acetyl]amino]-N-(2-methylpropyl)propanamide is sourced from PubChem (CID 100731098), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).