N-[2-[(3-benzylphenyl)methoxymethylamino]-2-oxoethyl]-2-[[2-[(2-bromoacetyl)amino]acetyl]amino]propanamide

C24H29BrN4O5 — CID 174280690

IUPACN-[2-[(3-benzylphenyl)methoxymethylamino]-2-oxoethyl]-2-[[2-[(2-bromoacetyl)amino]acetyl]amino]propanamide
SMILESCC(NC(=O)CNC(=O)CBr)C(=O)NCC(=O)NCOCc1cccc(Cc2ccccc2)c1
InChIInChI=1S/C24H29BrN4O5/c1-17(29-23(32)14-26-21(30)12-25)24(33)27-13-22(31)28-16-34-15-20-9-5-8-19(11-20)10-18-6-3-2-4-7-18/h2-9,11,17H,10,12-16H2,1H3,(H,26,30)(H,27,33)(H,28,31)(H,29,32)
InChIKeyWBGOWOAUBSYWDW-UHFFFAOYSA-N
MW533.42 g/mol
LogP1.00
Rot. Bonds13

About N-[2-[(3-benzylphenyl)methoxymethylamino]-2-oxoethyl]-2-[[2-[(2-bromoacetyl)amino]acetyl]amino]propanamide

N-[2-[(3-benzylphenyl)methoxymethylamino]-2-oxoethyl]-2-[[2-[(2-bromoacetyl)amino]acetyl]amino]propanamide (PubChem CID 174280690) has the molecular formula C24H29BrN4O5 and a molecular weight of 533.42 g/mol. Its IUPAC name is N-[2-[(3-benzylphenyl)methoxymethylamino]-2-oxoethyl]-2-[[2-[(2-bromoacetyl)amino]acetyl]amino]propanamide.

Molecular Properties

Compound NameN-[2-[(3-benzylphenyl)methoxymethylamino]-2-oxoethyl]-2-[[2-[(2-bromoacetyl)amino]acetyl]amino]propanamide
PubChem CID174280690
Molecular FormulaC24H29BrN4O5
Molecular Weight533.42 g/mol
Exact Mass532.13
IUPAC NameN-[2-[(3-benzylphenyl)methoxymethylamino]-2-oxoethyl]-2-[[2-[(2-bromoacetyl)amino]acetyl]amino]propanamide
SMILESCC(NC(=O)CNC(=O)CBr)C(=O)NCC(=O)NCOCc1cccc(Cc2ccccc2)c1
InChIInChI=1S/C24H29BrN4O5/c1-17(29-23(32)14-26-21(30)12-25)24(33)27-13-22(31)28-16-34-15-20-9-5-8-19(11-20)10-18-6-3-2-4-7-18/h2-9,11,17H,10,12-16H2,1H3,(H,26,30)(H,27,33)(H,28,31)(H,29,32)
InChIKeyWBGOWOAUBSYWDW-UHFFFAOYSA-N
XLogP1.00
TPSA125.63 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds13
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500533.42
LogP ≤ 51.00
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

N-[2-[(3-benzylphenyl)methoxymethylamino]-2-oxoethyl]-2-[[2-[(2-bromoacetyl)amino]acetyl]amino]acetamide
CID 174280342
N-[2-[(4-benzylphenyl)methoxymethylamino]-2-oxoethyl]-2-[[2-[[2-[(2-bromoacetyl)amino]acetyl]amino]acetyl]amino]acetamide
CID 174280501
ethyl 2-[[2-[2-(phenylmethoxycarbonylamino)propanoylamino]acetyl]amino]acetate
CID 23278167
2-[[2-(methylamino)acetyl]amino]-N-[2-[(3-methyl-2-oxobutoxy)methylamino]-2-oxoethyl]-3-phenylpropanamide
CID 167240572
2-[[[2-[[3-phenyl-2-[[2-[[2-(phenylmethoxycarbonylamino)acetyl]amino]acetyl]amino]propanoyl]amino]acetyl]amino]methoxy]acetic acid
CID 170314630
benzyl 2-[[2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]acetyl]amino]acetate
CID 131720212
benzyl N-[(2S)-1-[[2-(2,6-dimethylanilino)-2-oxoethyl]amino]-1-oxopropan-2-yl]carbamate
CID 26005830
benzyl N-[2-[[(2S)-1-hydrazinyl-1-oxopropan-2-yl]amino]-2-oxoethyl]carbamate
CID 5479014
benzyl 2-[2-[[2-(3,5-difluorophenyl)acetyl]amino]propanoylamino]acetate
CID 22492201
2-[[(2S)-2-[[2-[[2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]acetyl]amino]acetyl]amino]-3-phenylpropanoyl]amino]acetic acid
CID 139455877
4-amino-4-oxo-2-[[2-[[(2S)-2-(phenylmethoxycarbonylamino)propanoyl]amino]acetyl]amino]butanoic acid
CID 166977544
(2S)-2-[[2-[(2-aminoacetyl)amino]acetyl]amino]-N-[2-[(2-amino-2-oxoethoxy)methylamino]-2-oxoethyl]-3-phenylpropanamide
CID 163708068

Frequently Asked Questions

What is the IUPAC name of N-[2-[(3-benzylphenyl)methoxymethylamino]-2-oxoethyl]-2-[[2-[(2-bromoacetyl)amino]acetyl]amino]propanamide?
The IUPAC name of N-[2-[(3-benzylphenyl)methoxymethylamino]-2-oxoethyl]-2-[[2-[(2-bromoacetyl)amino]acetyl]amino]propanamide (CID 174280690) is N-[2-[(3-benzylphenyl)methoxymethylamino]-2-oxoethyl]-2-[[2-[(2-bromoacetyl)amino]acetyl]amino]propanamide.
What is the SMILES notation for N-[2-[(3-benzylphenyl)methoxymethylamino]-2-oxoethyl]-2-[[2-[(2-bromoacetyl)amino]acetyl]amino]propanamide?
The canonical SMILES for N-[2-[(3-benzylphenyl)methoxymethylamino]-2-oxoethyl]-2-[[2-[(2-bromoacetyl)amino]acetyl]amino]propanamide is CC(NC(=O)CNC(=O)CBr)C(=O)NCC(=O)NCOCc1cccc(Cc2ccccc2)c1.
What is the InChIKey of N-[2-[(3-benzylphenyl)methoxymethylamino]-2-oxoethyl]-2-[[2-[(2-bromoacetyl)amino]acetyl]amino]propanamide?
The InChIKey is WBGOWOAUBSYWDW-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H29BrN4O5/c1-17(29-23(32)14-26-21(30)12-25)24(33)27-13-22(31)28-16-34-15-20-9-5-8-19(11-20)10-18-6-3-2-4-7-18/h2-9,11,17H,10,12-16H2,1H3,(H,26,30)(H,27,33)(H,28,31)(H,29,32).
What are the key properties of N-[2-[(3-benzylphenyl)methoxymethylamino]-2-oxoethyl]-2-[[2-[(2-bromoacetyl)amino]acetyl]amino]propanamide?
N-[2-[(3-benzylphenyl)methoxymethylamino]-2-oxoethyl]-2-[[2-[(2-bromoacetyl)amino]acetyl]amino]propanamide has a molecular weight of 533.42 g/mol, XLogP of 1.00, 13 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[(3-benzylphenyl)methoxymethylamino]-2-oxoethyl]-2-[[2-[(2-bromoacetyl)amino]acetyl]amino]propanamide is sourced from PubChem (CID 174280690), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).