(2R)-2-[[amino-[[2-(2-bromophenyl)acetyl]amino]methylidene]amino]-N-[(4-fluoro-3-methoxyphenyl)methyl]-3-phenylpropanamide

C26H26BrFN4O3 — CID 90285920

IUPAC(2R)-2-[[amino-[[2-(2-bromophenyl)acetyl]amino]methylidene]amino]-N-[(4-fluoro-3-methoxyphenyl)methyl]-3-phenylpropanamide
SMILESCOc1cc(CNC(=O)[C@@H](Cc2ccccc2)/N=C(\N)NC(=O)Cc2ccccc2Br)ccc1F
InChIInChI=1S/C26H26BrFN4O3/c1-35-23-14-18(11-12-21(23)28)16-30-25(34)22(13-17-7-3-2-4-8-17)31-26(29)32-24(33)15-19-9-5-6-10-20(19)27/h2-12,14,22H,13,15-16H2,1H3,(H,30,34)(H3,29,31,32,33)/t22-/m1/s1
InChIKeyZCJUSFOMVFMAMP-JOCHJYFZSA-N
MW541.42 g/mol
LogP3.50
Rot. Bonds9

About (2R)-2-[[amino-[[2-(2-bromophenyl)acetyl]amino]methylidene]amino]-N-[(4-fluoro-3-methoxyphenyl)methyl]-3-phenylpropanamide

(2R)-2-[[amino-[[2-(2-bromophenyl)acetyl]amino]methylidene]amino]-N-[(4-fluoro-3-methoxyphenyl)methyl]-3-phenylpropanamide (PubChem CID 90285920) has the molecular formula C26H26BrFN4O3 and a molecular weight of 541.42 g/mol. Its IUPAC name is (2R)-2-[[amino-[[2-(2-bromophenyl)acetyl]amino]methylidene]amino]-N-[(4-fluoro-3-methoxyphenyl)methyl]-3-phenylpropanamide.

Molecular Properties

Compound Name(2R)-2-[[amino-[[2-(2-bromophenyl)acetyl]amino]methylidene]amino]-N-[(4-fluoro-3-methoxyphenyl)methyl]-3-phenylpropanamide
PubChem CID90285920
Molecular FormulaC26H26BrFN4O3
Molecular Weight541.42 g/mol
Exact Mass540.12
IUPAC Name(2R)-2-[[amino-[[2-(2-bromophenyl)acetyl]amino]methylidene]amino]-N-[(4-fluoro-3-methoxyphenyl)methyl]-3-phenylpropanamide
SMILESCOc1cc(CNC(=O)[C@@H](Cc2ccccc2)/N=C(\N)NC(=O)Cc2ccccc2Br)ccc1F
InChIInChI=1S/C26H26BrFN4O3/c1-35-23-14-18(11-12-21(23)28)16-30-25(34)22(13-17-7-3-2-4-8-17)31-26(29)32-24(33)15-19-9-5-6-10-20(19)27/h2-12,14,22H,13,15-16H2,1H3,(H,30,34)(H3,29,31,32,33)/t22-/m1/s1
InChIKeyZCJUSFOMVFMAMP-JOCHJYFZSA-N
XLogP3.50
TPSA105.81 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500541.42
LogP ≤ 53.50
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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

2-[[amino-[[2-(2,4-dimethoxyphenyl)acetyl]amino]methylidene]amino]-N-[(3,4-dimethoxyphenyl)methyl]-3-phenylpropanamide
CID 123654506
2-[[amino-[[2-(3,4-dimethoxyphenyl)acetyl]amino]methylidene]amino]-N-[2-(2-bromo-4,5-dimethoxyphenyl)ethyl]-3-phenylpropanamide
CID 175066565
N-[N'-[1-[(3,4-dimethoxyphenyl)methylamino]-1-oxo-3-phenylpropan-2-yl]carbamimidoyl]-2-methylpropanamide
CID 123205154
2-[[amino-[[2-[4-(trifluoromethoxy)phenyl]acetyl]amino]methylidene]amino]-N-[(3,4-dimethoxyphenyl)methyl]-3-phenylpropanamide
CID 175059688
(2S)-4-amino-2-benzyl-4-[2-(2-bromophenyl)acetyl]imino-N-[(4-fluoro-3-methoxyphenyl)methyl]butanamide
CID 157370869
2-[[amino-[[2-(3,4-dimethoxyphenyl)acetyl]amino]methylidene]amino]-N-[2-(3,4-dimethoxyphenyl)ethyl]-3-phenylpropanamide
CID 118586509
(2R)-2-[[[[2-(1-adamantyl)acetyl]amino]-aminomethylidene]amino]-N-[(3,4-dimethoxyphenyl)methyl]-3-phenylpropanamide
CID 90285332
(2R)-2-[[amino-[[2-(3,4-dimethoxyphenyl)acetyl]amino]methylidene]amino]-N-(2-methylbutyl)-3-phenylpropanamide
CID 90294427
(2R)-2-[[amino-[[2-(3,4-dimethoxyphenyl)acetyl]amino]methylidene]amino]-N-[[3-(1-methylpyrazol-3-yl)phenyl]methyl]-3-phenylpropanamide
CID 90285809
2-[[amino-[[2-(3,4-dimethoxyphenyl)acetyl]amino]methylidene]amino]-3-phenyl-N-[[4-(thiadiazol-4-yl)phenyl]methyl]propanamide
CID 123984961
(2R)-2-[[amino-[[2-(4-sulfamoylphenyl)acetyl]amino]methylidene]amino]-3-cyclohexyl-N-[(4-fluoro-3-methoxyphenyl)methyl]propanamide
CID 90285833
2-[[amino-[[2-(3-cyanophenyl)acetyl]amino]methylidene]amino]-3-cyclohexyl-N-[(4-fluoro-3-methoxyphenyl)methyl]propanamide
CID 123816638

Frequently Asked Questions

What is the IUPAC name of (2R)-2-[[amino-[[2-(2-bromophenyl)acetyl]amino]methylidene]amino]-N-[(4-fluoro-3-methoxyphenyl)methyl]-3-phenylpropanamide?
The IUPAC name of (2R)-2-[[amino-[[2-(2-bromophenyl)acetyl]amino]methylidene]amino]-N-[(4-fluoro-3-methoxyphenyl)methyl]-3-phenylpropanamide (CID 90285920) is (2R)-2-[[amino-[[2-(2-bromophenyl)acetyl]amino]methylidene]amino]-N-[(4-fluoro-3-methoxyphenyl)methyl]-3-phenylpropanamide.
What is the SMILES notation for (2R)-2-[[amino-[[2-(2-bromophenyl)acetyl]amino]methylidene]amino]-N-[(4-fluoro-3-methoxyphenyl)methyl]-3-phenylpropanamide?
The canonical SMILES for (2R)-2-[[amino-[[2-(2-bromophenyl)acetyl]amino]methylidene]amino]-N-[(4-fluoro-3-methoxyphenyl)methyl]-3-phenylpropanamide is COc1cc(CNC(=O)[C@@H](Cc2ccccc2)/N=C(\N)NC(=O)Cc2ccccc2Br)ccc1F.
What is the InChIKey of (2R)-2-[[amino-[[2-(2-bromophenyl)acetyl]amino]methylidene]amino]-N-[(4-fluoro-3-methoxyphenyl)methyl]-3-phenylpropanamide?
The InChIKey is ZCJUSFOMVFMAMP-JOCHJYFZSA-N. The full InChI is InChI=1S/C26H26BrFN4O3/c1-35-23-14-18(11-12-21(23)28)16-30-25(34)22(13-17-7-3-2-4-8-17)31-26(29)32-24(33)15-19-9-5-6-10-20(19)27/h2-12,14,22H,13,15-16H2,1H3,(H,30,34)(H3,29,31,32,33)/t22-/m1/s1.
What are the key properties of (2R)-2-[[amino-[[2-(2-bromophenyl)acetyl]amino]methylidene]amino]-N-[(4-fluoro-3-methoxyphenyl)methyl]-3-phenylpropanamide?
(2R)-2-[[amino-[[2-(2-bromophenyl)acetyl]amino]methylidene]amino]-N-[(4-fluoro-3-methoxyphenyl)methyl]-3-phenylpropanamide has a molecular weight of 541.42 g/mol, XLogP of 3.50, 9 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-[[amino-[[2-(2-bromophenyl)acetyl]amino]methylidene]amino]-N-[(4-fluoro-3-methoxyphenyl)methyl]-3-phenylpropanamide is sourced from PubChem (CID 90285920), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).