(2S)-4-amino-2-benzyl-4-[2-(2-bromophenyl)acetyl]imino-N-[(4-fluoro-3-methoxyphenyl)methyl]butanamide

C27H27BrFN3O3 — CID 157370869

IUPAC(2S)-4-amino-2-benzyl-4-[2-(2-bromophenyl)acetyl]imino-N-[(4-fluoro-3-methoxyphenyl)methyl]butanamide
SMILESCOc1cc(CNC(=O)[C@H](C/C(N)=N/C(=O)Cc2ccccc2Br)Cc2ccccc2)ccc1F
InChIInChI=1S/C27H27BrFN3O3/c1-35-24-14-19(11-12-23(24)29)17-31-27(34)21(13-18-7-3-2-4-8-18)15-25(30)32-26(33)16-20-9-5-6-10-22(20)28/h2-12,14,21H,13,15-17H2,1H3,(H,31,34)(H2,30,32,33)/t21-/m0/s1
InChIKeyBJTALBHTWGGXAH-NRFANRHFSA-N
MW540.43 g/mol
LogP4.59
Rot. Bonds10

About (2S)-4-amino-2-benzyl-4-[2-(2-bromophenyl)acetyl]imino-N-[(4-fluoro-3-methoxyphenyl)methyl]butanamide

(2S)-4-amino-2-benzyl-4-[2-(2-bromophenyl)acetyl]imino-N-[(4-fluoro-3-methoxyphenyl)methyl]butanamide (PubChem CID 157370869) has the molecular formula C27H27BrFN3O3 and a molecular weight of 540.43 g/mol. Its IUPAC name is (2S)-4-amino-2-benzyl-4-[2-(2-bromophenyl)acetyl]imino-N-[(4-fluoro-3-methoxyphenyl)methyl]butanamide.

Molecular Properties

Compound Name(2S)-4-amino-2-benzyl-4-[2-(2-bromophenyl)acetyl]imino-N-[(4-fluoro-3-methoxyphenyl)methyl]butanamide
PubChem CID157370869
Molecular FormulaC27H27BrFN3O3
Molecular Weight540.43 g/mol
Exact Mass539.12
IUPAC Name(2S)-4-amino-2-benzyl-4-[2-(2-bromophenyl)acetyl]imino-N-[(4-fluoro-3-methoxyphenyl)methyl]butanamide
SMILESCOc1cc(CNC(=O)[C@H](C/C(N)=N/C(=O)Cc2ccccc2Br)Cc2ccccc2)ccc1F
InChIInChI=1S/C27H27BrFN3O3/c1-35-24-14-19(11-12-23(24)29)17-31-27(34)21(13-18-7-3-2-4-8-18)15-25(30)32-26(33)16-20-9-5-6-10-22(20)28/h2-12,14,21H,13,15-17H2,1H3,(H,31,34)(H2,30,32,33)/t21-/m0/s1
InChIKeyBJTALBHTWGGXAH-NRFANRHFSA-N
XLogP4.59
TPSA93.78 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500540.43
LogP ≤ 54.59
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

(2R)-2-[[amino-[[2-(2-bromophenyl)acetyl]amino]methylidene]amino]-N-[(4-fluoro-3-methoxyphenyl)methyl]-3-phenylpropanamide
CID 90285920
N-[(3,4-dimethoxyphenyl)methyl]-2-methyl-3-phenylpropanamide
CID 110355750
N-[N'-[1-[(3,4-dimethoxyphenyl)methylamino]-1-oxo-3-phenylpropan-2-yl]carbamimidoyl]-2-methylpropanamide
CID 123205154
4-chloro-N-[1-[(3,4-dimethoxyphenyl)methylamino]-1-oxo-3-phenylpropan-2-yl]benzamide
CID 4883303
3-benzyl-N-(diaminomethylidene)-4-oxobutanamide;3-cyclohexyl-N-[(4-fluoro-3-methoxyphenyl)methyl]propanamide;methane
CID 144669418
N-[(3-amino-4-methoxyphenyl)methyl]-2-(2-fluorophenyl)acetamide
CID 60972241
1-[(2-bromophenyl)methyl]-3-[(3,4-dimethoxyphenyl)methyl]-1-methylurea
CID 17430467
[1-[(3,4-dimethoxyphenyl)methylamino]-1-oxopropan-2-yl] 2-[(2-phenylacetyl)amino]acetate
CID 55420565
[2-[(3,4-dimethoxyphenyl)methylamino]-2-oxoethyl] 2-(2-fluorophenyl)acetate
CID 2399525
(2R)-N-[(3,4-dimethoxyphenyl)methyl]-2-(2-fluorophenoxy)butanamide
CID 99817873
2-ethyl-N-[(3-fluoro-4-methoxyphenyl)methyl]butanamide
CID 110779959
N-[(3,4-difluorophenyl)methyl]-3-phenyl-2-sulfanylpropanamide
CID 107025914

Frequently Asked Questions

What is the IUPAC name of (2S)-4-amino-2-benzyl-4-[2-(2-bromophenyl)acetyl]imino-N-[(4-fluoro-3-methoxyphenyl)methyl]butanamide?
The IUPAC name of (2S)-4-amino-2-benzyl-4-[2-(2-bromophenyl)acetyl]imino-N-[(4-fluoro-3-methoxyphenyl)methyl]butanamide (CID 157370869) is (2S)-4-amino-2-benzyl-4-[2-(2-bromophenyl)acetyl]imino-N-[(4-fluoro-3-methoxyphenyl)methyl]butanamide.
What is the SMILES notation for (2S)-4-amino-2-benzyl-4-[2-(2-bromophenyl)acetyl]imino-N-[(4-fluoro-3-methoxyphenyl)methyl]butanamide?
The canonical SMILES for (2S)-4-amino-2-benzyl-4-[2-(2-bromophenyl)acetyl]imino-N-[(4-fluoro-3-methoxyphenyl)methyl]butanamide is COc1cc(CNC(=O)[C@H](C/C(N)=N/C(=O)Cc2ccccc2Br)Cc2ccccc2)ccc1F.
What is the InChIKey of (2S)-4-amino-2-benzyl-4-[2-(2-bromophenyl)acetyl]imino-N-[(4-fluoro-3-methoxyphenyl)methyl]butanamide?
The InChIKey is BJTALBHTWGGXAH-NRFANRHFSA-N. The full InChI is InChI=1S/C27H27BrFN3O3/c1-35-24-14-19(11-12-23(24)29)17-31-27(34)21(13-18-7-3-2-4-8-18)15-25(30)32-26(33)16-20-9-5-6-10-22(20)28/h2-12,14,21H,13,15-17H2,1H3,(H,31,34)(H2,30,32,33)/t21-/m0/s1.
What are the key properties of (2S)-4-amino-2-benzyl-4-[2-(2-bromophenyl)acetyl]imino-N-[(4-fluoro-3-methoxyphenyl)methyl]butanamide?
(2S)-4-amino-2-benzyl-4-[2-(2-bromophenyl)acetyl]imino-N-[(4-fluoro-3-methoxyphenyl)methyl]butanamide has a molecular weight of 540.43 g/mol, XLogP of 4.59, 10 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-4-amino-2-benzyl-4-[2-(2-bromophenyl)acetyl]imino-N-[(4-fluoro-3-methoxyphenyl)methyl]butanamide is sourced from PubChem (CID 157370869), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).