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

C23H27BrN4O5 — CID 174280342

IUPACN-[2-[(3-benzylphenyl)methoxymethylamino]-2-oxoethyl]-2-[[2-[(2-bromoacetyl)amino]acetyl]amino]acetamide
SMILESO=C(CBr)NCC(=O)NCC(=O)NCC(=O)NCOCc1cccc(Cc2ccccc2)c1
InChIInChI=1S/C23H27BrN4O5/c24-11-20(29)25-12-21(30)26-13-22(31)27-14-23(32)28-16-33-15-19-8-4-7-18(10-19)9-17-5-2-1-3-6-17/h1-8,10H,9,11-16H2,(H,25,29)(H,26,30)(H,27,31)(H,28,32)
InChIKeyIPLBNVXUJXAEEI-UHFFFAOYSA-N
MW519.40 g/mol
LogP0.61
Rot. Bonds13

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

N-[2-[(3-benzylphenyl)methoxymethylamino]-2-oxoethyl]-2-[[2-[(2-bromoacetyl)amino]acetyl]amino]acetamide (PubChem CID 174280342) has the molecular formula C23H27BrN4O5 and a molecular weight of 519.40 g/mol. Its IUPAC name is N-[2-[(3-benzylphenyl)methoxymethylamino]-2-oxoethyl]-2-[[2-[(2-bromoacetyl)amino]acetyl]amino]acetamide.

Molecular Properties

Compound NameN-[2-[(3-benzylphenyl)methoxymethylamino]-2-oxoethyl]-2-[[2-[(2-bromoacetyl)amino]acetyl]amino]acetamide
PubChem CID174280342
Molecular FormulaC23H27BrN4O5
Molecular Weight519.40 g/mol
Exact Mass518.12
IUPAC NameN-[2-[(3-benzylphenyl)methoxymethylamino]-2-oxoethyl]-2-[[2-[(2-bromoacetyl)amino]acetyl]amino]acetamide
SMILESO=C(CBr)NCC(=O)NCC(=O)NCC(=O)NCOCc1cccc(Cc2ccccc2)c1
InChIInChI=1S/C23H27BrN4O5/c24-11-20(29)25-12-21(30)26-13-22(31)27-14-23(32)28-16-33-15-19-8-4-7-18(10-19)9-17-5-2-1-3-6-17/h1-8,10H,9,11-16H2,(H,25,29)(H,26,30)(H,27,31)(H,28,32)
InChIKeyIPLBNVXUJXAEEI-UHFFFAOYSA-N
XLogP0.61
TPSA125.63 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds13
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500519.40
LogP ≤ 50.61
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-[(4-benzylphenyl)methoxymethylamino]-2-oxoethyl]-2-[[2-[[2-[(2-bromoacetyl)amino]acetyl]amino]acetyl]amino]acetamide
CID 174280501
N-[2-[(3-benzylphenyl)methoxymethylamino]-2-oxoethyl]-2-[[2-[(2-bromoacetyl)amino]acetyl]amino]propanamide
CID 174280690
N-(phenylmethoxymethyl)acetamide
CID 91608192
2-bromo-N-[[3-(hydroxymethyl)phenyl]methyl]acetamide
CID 107216595
ethane;2-(phenylmethoxymethylamino)acetic acid
CID 145078900
1,3,5-tris[[3-[(3-benzylphenyl)methyl]phenyl]methyl]benzene
CID 100946405
2-(3-benzylphenyl)acetic acid
CID 22590987
benzyl N-[2-[2-[2-[2-[2-[(2-bromoacetyl)amino]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]carbamate
CID 170898622
2-[[[2-[[3-phenyl-2-[[2-[[2-(phenylmethoxycarbonylamino)acetyl]amino]acetyl]amino]propanoyl]amino]acetyl]amino]methoxy]acetic acid
CID 170314630
1-cyano-N-[[3-(phenylmethoxymethyl)phenyl]methyl]cyclopentane-1-carboxamide
CID 51090126
methyl 2-[[2-[(2-phenylacetyl)amino]acetyl]amino]acetate
CID 23345289
(3-fluorophenyl)methyl 2-[(2-benzamidoacetyl)amino]acetate
CID 2221739

Frequently Asked Questions

What is the IUPAC name of N-[2-[(3-benzylphenyl)methoxymethylamino]-2-oxoethyl]-2-[[2-[(2-bromoacetyl)amino]acetyl]amino]acetamide?
The IUPAC name of N-[2-[(3-benzylphenyl)methoxymethylamino]-2-oxoethyl]-2-[[2-[(2-bromoacetyl)amino]acetyl]amino]acetamide (CID 174280342) is N-[2-[(3-benzylphenyl)methoxymethylamino]-2-oxoethyl]-2-[[2-[(2-bromoacetyl)amino]acetyl]amino]acetamide.
What is the SMILES notation for N-[2-[(3-benzylphenyl)methoxymethylamino]-2-oxoethyl]-2-[[2-[(2-bromoacetyl)amino]acetyl]amino]acetamide?
The canonical SMILES for N-[2-[(3-benzylphenyl)methoxymethylamino]-2-oxoethyl]-2-[[2-[(2-bromoacetyl)amino]acetyl]amino]acetamide is O=C(CBr)NCC(=O)NCC(=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]acetamide?
The InChIKey is IPLBNVXUJXAEEI-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H27BrN4O5/c24-11-20(29)25-12-21(30)26-13-22(31)27-14-23(32)28-16-33-15-19-8-4-7-18(10-19)9-17-5-2-1-3-6-17/h1-8,10H,9,11-16H2,(H,25,29)(H,26,30)(H,27,31)(H,28,32).
What are the key properties of N-[2-[(3-benzylphenyl)methoxymethylamino]-2-oxoethyl]-2-[[2-[(2-bromoacetyl)amino]acetyl]amino]acetamide?
N-[2-[(3-benzylphenyl)methoxymethylamino]-2-oxoethyl]-2-[[2-[(2-bromoacetyl)amino]acetyl]amino]acetamide has a molecular weight of 519.40 g/mol, XLogP of 0.61, 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]acetamide is sourced from PubChem (CID 174280342), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).