N-[(3-bromophenyl)methyl]-4-(4-methoxyphenoxy)-N-[(2S)-1-oxo-3-phenyl-1-(propan-2-ylamino)propan-2-yl]butanamide

C30H35BrN2O4 — CID 100521290

IUPACN-[(3-bromophenyl)methyl]-4-(4-methoxyphenoxy)-N-[(2S)-1-oxo-3-phenyl-1-(propan-2-ylamino)propan-2-yl]butanamide
SMILESCOc1ccc(OCCCC(=O)N(Cc2cccc(Br)c2)[C@@H](Cc2ccccc2)C(=O)NC(C)C)cc1
InChIInChI=1S/C30H35BrN2O4/c1-22(2)32-30(35)28(20-23-9-5-4-6-10-23)33(21-24-11-7-12-25(31)19-24)29(34)13-8-18-37-27-16-14-26(36-3)15-17-27/h4-7,9-12,14-17,19,22,28H,8,13,18,20-21H2,1-3H3,(H,32,35)/t28-/m0/s1
InChIKeyZBQDOCATZXFFOB-NDEPHWFRSA-N
MW567.52 g/mol
LogP5.78
Rot. Bonds13

About N-[(3-bromophenyl)methyl]-4-(4-methoxyphenoxy)-N-[(2S)-1-oxo-3-phenyl-1-(propan-2-ylamino)propan-2-yl]butanamide

N-[(3-bromophenyl)methyl]-4-(4-methoxyphenoxy)-N-[(2S)-1-oxo-3-phenyl-1-(propan-2-ylamino)propan-2-yl]butanamide (PubChem CID 100521290) has the molecular formula C30H35BrN2O4 and a molecular weight of 567.52 g/mol. Its IUPAC name is N-[(3-bromophenyl)methyl]-4-(4-methoxyphenoxy)-N-[(2S)-1-oxo-3-phenyl-1-(propan-2-ylamino)propan-2-yl]butanamide.

Molecular Properties

Compound NameN-[(3-bromophenyl)methyl]-4-(4-methoxyphenoxy)-N-[(2S)-1-oxo-3-phenyl-1-(propan-2-ylamino)propan-2-yl]butanamide
PubChem CID100521290
Molecular FormulaC30H35BrN2O4
Molecular Weight567.52 g/mol
Exact Mass566.18
IUPAC NameN-[(3-bromophenyl)methyl]-4-(4-methoxyphenoxy)-N-[(2S)-1-oxo-3-phenyl-1-(propan-2-ylamino)propan-2-yl]butanamide
SMILESCOc1ccc(OCCCC(=O)N(Cc2cccc(Br)c2)[C@@H](Cc2ccccc2)C(=O)NC(C)C)cc1
InChIInChI=1S/C30H35BrN2O4/c1-22(2)32-30(35)28(20-23-9-5-4-6-10-23)33(21-24-11-7-12-25(31)19-24)29(34)13-8-18-37-27-16-14-26(36-3)15-17-27/h4-7,9-12,14-17,19,22,28H,8,13,18,20-21H2,1-3H3,(H,32,35)/t28-/m0/s1
InChIKeyZBQDOCATZXFFOB-NDEPHWFRSA-N
XLogP5.78
TPSA67.87 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds13
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500567.52
LogP ≤ 55.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

4-(4-methoxyphenoxy)-N-[(3-methoxyphenyl)methyl]-N-[(2S)-1-oxo-3-phenyl-1-(propan-2-ylamino)propan-2-yl]butanamide
CID 100549072
4-(4-methoxyphenoxy)-N-[(3-methylphenyl)methyl]-N-[1-oxo-3-phenyl-1-(propan-2-ylamino)propan-2-yl]butanamide
CID 133196015
N-[(4-fluorophenyl)methyl]-4-(4-methoxyphenoxy)-N-[1-oxo-3-phenyl-1-(propan-2-ylamino)propan-2-yl]butanamide
CID 133257173
N-[(3-bromophenyl)methyl]-N-[1-oxo-3-phenyl-1-(propylamino)propan-2-yl]-4-phenoxybutanamide
CID 132624769
N-[(3-bromophenyl)methyl]-4-(4-methoxyphenoxy)-N-[(2S)-1-(methylamino)-1-oxopropan-2-yl]butanamide
CID 100641853
N-[(3-bromophenyl)methyl]-N-[1-oxo-3-phenyl-1-(propan-2-ylamino)propan-2-yl]butanamide
CID 133257594
N-[(3-bromophenyl)methyl]-N-[(2S)-1-oxo-3-phenyl-1-(propan-2-ylamino)propan-2-yl]butanamide
CID 100523057
N-[(3-bromophenyl)methyl]-N-[(2R)-1-(cyclohexylamino)-1-oxo-3-phenylpropan-2-yl]-4-(4-methylphenoxy)butanamide
CID 100629347
(2S)-2-[(3-bromophenyl)methyl-[2-(4-methoxy-N-methylsulfonylanilino)acetyl]amino]-3-phenyl-N-propan-2-ylpropanamide
CID 100519562
(2R)-2-[(3-bromophenyl)methyl-(2-phenylacetyl)amino]-3-phenyl-N-propan-2-ylpropanamide
CID 100517856
2-[(3-bromophenyl)methyl-[2-(4-methoxyphenoxy)acetyl]amino]-N-methyl-3-phenylpropanamide
CID 132620745
2-[[2-[N-(benzenesulfonyl)-4-methoxyanilino]acetyl]-[(3-bromophenyl)methyl]amino]-3-phenyl-N-propan-2-ylpropanamide
CID 133257318

Frequently Asked Questions

What is the IUPAC name of N-[(3-bromophenyl)methyl]-4-(4-methoxyphenoxy)-N-[(2S)-1-oxo-3-phenyl-1-(propan-2-ylamino)propan-2-yl]butanamide?
The IUPAC name of N-[(3-bromophenyl)methyl]-4-(4-methoxyphenoxy)-N-[(2S)-1-oxo-3-phenyl-1-(propan-2-ylamino)propan-2-yl]butanamide (CID 100521290) is N-[(3-bromophenyl)methyl]-4-(4-methoxyphenoxy)-N-[(2S)-1-oxo-3-phenyl-1-(propan-2-ylamino)propan-2-yl]butanamide.
What is the SMILES notation for N-[(3-bromophenyl)methyl]-4-(4-methoxyphenoxy)-N-[(2S)-1-oxo-3-phenyl-1-(propan-2-ylamino)propan-2-yl]butanamide?
The canonical SMILES for N-[(3-bromophenyl)methyl]-4-(4-methoxyphenoxy)-N-[(2S)-1-oxo-3-phenyl-1-(propan-2-ylamino)propan-2-yl]butanamide is COc1ccc(OCCCC(=O)N(Cc2cccc(Br)c2)[C@@H](Cc2ccccc2)C(=O)NC(C)C)cc1.
What is the InChIKey of N-[(3-bromophenyl)methyl]-4-(4-methoxyphenoxy)-N-[(2S)-1-oxo-3-phenyl-1-(propan-2-ylamino)propan-2-yl]butanamide?
The InChIKey is ZBQDOCATZXFFOB-NDEPHWFRSA-N. The full InChI is InChI=1S/C30H35BrN2O4/c1-22(2)32-30(35)28(20-23-9-5-4-6-10-23)33(21-24-11-7-12-25(31)19-24)29(34)13-8-18-37-27-16-14-26(36-3)15-17-27/h4-7,9-12,14-17,19,22,28H,8,13,18,20-21H2,1-3H3,(H,32,35)/t28-/m0/s1.
What are the key properties of N-[(3-bromophenyl)methyl]-4-(4-methoxyphenoxy)-N-[(2S)-1-oxo-3-phenyl-1-(propan-2-ylamino)propan-2-yl]butanamide?
N-[(3-bromophenyl)methyl]-4-(4-methoxyphenoxy)-N-[(2S)-1-oxo-3-phenyl-1-(propan-2-ylamino)propan-2-yl]butanamide has a molecular weight of 567.52 g/mol, XLogP of 5.78, 13 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3-bromophenyl)methyl]-4-(4-methoxyphenoxy)-N-[(2S)-1-oxo-3-phenyl-1-(propan-2-ylamino)propan-2-yl]butanamide is sourced from PubChem (CID 100521290), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).