N-[2-[(4-benzylphenyl)methoxymethylamino]-2-oxoethyl]-2-[[2-[[2-[(2-bromoacetyl)amino]acetyl]amino]acetyl]amino]acetamide

C25H30BrN5O6 — CID 174280501

IUPACN-[2-[(4-benzylphenyl)methoxymethylamino]-2-oxoethyl]-2-[[2-[[2-[(2-bromoacetyl)amino]acetyl]amino]acetyl]amino]acetamide
SMILESO=C(CBr)NCC(=O)NCC(=O)NCC(=O)NCC(=O)NCOCc1ccc(Cc2ccccc2)cc1
InChIInChI=1S/C25H30BrN5O6/c26-11-21(32)27-12-22(33)28-13-23(34)29-14-24(35)30-15-25(36)31-17-37-16-20-8-6-19(7-9-20)10-18-4-2-1-3-5-18/h1-9H,10-17H2,(H,27,32)(H,28,33)(H,29,34)(H,30,35)(H,31,36)
InChIKeyGIRSUQWKQGOWHC-UHFFFAOYSA-N
MW576.45 g/mol
LogP-0.27
Rot. Bonds15

About N-[2-[(4-benzylphenyl)methoxymethylamino]-2-oxoethyl]-2-[[2-[[2-[(2-bromoacetyl)amino]acetyl]amino]acetyl]amino]acetamide

N-[2-[(4-benzylphenyl)methoxymethylamino]-2-oxoethyl]-2-[[2-[[2-[(2-bromoacetyl)amino]acetyl]amino]acetyl]amino]acetamide (PubChem CID 174280501) has the molecular formula C25H30BrN5O6 and a molecular weight of 576.45 g/mol. Its IUPAC name is N-[2-[(4-benzylphenyl)methoxymethylamino]-2-oxoethyl]-2-[[2-[[2-[(2-bromoacetyl)amino]acetyl]amino]acetyl]amino]acetamide.

Molecular Properties

Compound NameN-[2-[(4-benzylphenyl)methoxymethylamino]-2-oxoethyl]-2-[[2-[[2-[(2-bromoacetyl)amino]acetyl]amino]acetyl]amino]acetamide
PubChem CID174280501
Molecular FormulaC25H30BrN5O6
Molecular Weight576.45 g/mol
Exact Mass575.14
IUPAC NameN-[2-[(4-benzylphenyl)methoxymethylamino]-2-oxoethyl]-2-[[2-[[2-[(2-bromoacetyl)amino]acetyl]amino]acetyl]amino]acetamide
SMILESO=C(CBr)NCC(=O)NCC(=O)NCC(=O)NCC(=O)NCOCc1ccc(Cc2ccccc2)cc1
InChIInChI=1S/C25H30BrN5O6/c26-11-21(32)27-12-22(33)28-13-23(34)29-14-24(35)30-15-25(36)31-17-37-16-20-8-6-19(7-9-20)10-18-4-2-1-3-5-18/h1-9H,10-17H2,(H,27,32)(H,28,33)(H,29,34)(H,30,35)(H,31,36)
InChIKeyGIRSUQWKQGOWHC-UHFFFAOYSA-N
XLogP-0.27
TPSA154.73 Ų
H-Bond Donors5
H-Bond Acceptors6
Rotatable Bonds15
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500576.45
LogP ≤ 5-0.27
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 106

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-[(3-benzylphenyl)methoxymethylamino]-2-oxoethyl]-2-[[2-[(2-bromoacetyl)amino]acetyl]amino]propanamide
CID 174280690
N-(phenylmethoxymethyl)acetamide
CID 91608192
ethane;2-(phenylmethoxymethylamino)acetic acid
CID 145078900
benzyl N-[2-[2-[2-[2-[2-[(2-bromoacetyl)amino]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]carbamate
CID 170898622
2-(methylamino)-N-(2-methyl-3-phenylmethoxypropyl)acetamide
CID 119750653
N-ethyl-2-(phenylmethoxyamino)acetamide
CID 64974421
2-[[[2-[[3-phenyl-2-[[2-[[2-(phenylmethoxycarbonylamino)acetyl]amino]acetyl]amino]propanoyl]amino]acetyl]amino]methoxy]acetic acid
CID 170314630
N-benzyl-2-(methoxyamino)acetamide
CID 60702706
benzyl 2-[(2-phenylacetyl)amino]acetate
CID 2168453
methyl 2-[[2-[(2-phenylacetyl)amino]acetyl]amino]acetate
CID 23345289
1-(methylamino)-3-phenylmethoxypropan-2-one
CID 143048834

Frequently Asked Questions

What is the IUPAC name of N-[2-[(4-benzylphenyl)methoxymethylamino]-2-oxoethyl]-2-[[2-[[2-[(2-bromoacetyl)amino]acetyl]amino]acetyl]amino]acetamide?
The IUPAC name of N-[2-[(4-benzylphenyl)methoxymethylamino]-2-oxoethyl]-2-[[2-[[2-[(2-bromoacetyl)amino]acetyl]amino]acetyl]amino]acetamide (CID 174280501) is N-[2-[(4-benzylphenyl)methoxymethylamino]-2-oxoethyl]-2-[[2-[[2-[(2-bromoacetyl)amino]acetyl]amino]acetyl]amino]acetamide.
What is the SMILES notation for N-[2-[(4-benzylphenyl)methoxymethylamino]-2-oxoethyl]-2-[[2-[[2-[(2-bromoacetyl)amino]acetyl]amino]acetyl]amino]acetamide?
The canonical SMILES for N-[2-[(4-benzylphenyl)methoxymethylamino]-2-oxoethyl]-2-[[2-[[2-[(2-bromoacetyl)amino]acetyl]amino]acetyl]amino]acetamide is O=C(CBr)NCC(=O)NCC(=O)NCC(=O)NCC(=O)NCOCc1ccc(Cc2ccccc2)cc1.
What is the InChIKey of N-[2-[(4-benzylphenyl)methoxymethylamino]-2-oxoethyl]-2-[[2-[[2-[(2-bromoacetyl)amino]acetyl]amino]acetyl]amino]acetamide?
The InChIKey is GIRSUQWKQGOWHC-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H30BrN5O6/c26-11-21(32)27-12-22(33)28-13-23(34)29-14-24(35)30-15-25(36)31-17-37-16-20-8-6-19(7-9-20)10-18-4-2-1-3-5-18/h1-9H,10-17H2,(H,27,32)(H,28,33)(H,29,34)(H,30,35)(H,31,36).
What are the key properties of N-[2-[(4-benzylphenyl)methoxymethylamino]-2-oxoethyl]-2-[[2-[[2-[(2-bromoacetyl)amino]acetyl]amino]acetyl]amino]acetamide?
N-[2-[(4-benzylphenyl)methoxymethylamino]-2-oxoethyl]-2-[[2-[[2-[(2-bromoacetyl)amino]acetyl]amino]acetyl]amino]acetamide has a molecular weight of 576.45 g/mol, XLogP of -0.27, 15 rotatable bonds, 5 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[(4-benzylphenyl)methoxymethylamino]-2-oxoethyl]-2-[[2-[[2-[(2-bromoacetyl)amino]acetyl]amino]acetyl]amino]acetamide is sourced from PubChem (CID 174280501), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).