benzyl N-[2-[[2-(2-benzoyl-4-bromoanilino)-2-oxoethyl]amino]-2-oxoethyl]carbamate

C25H22BrN3O5 — CID 2870550

IUPACbenzyl N-[2-[[2-(2-benzoyl-4-bromoanilino)-2-oxoethyl]amino]-2-oxoethyl]carbamate
SMILESO=C(CNC(=O)OCc1ccccc1)NCC(=O)Nc1ccc(Br)cc1C(=O)c1ccccc1
InChIInChI=1S/C25H22BrN3O5/c26-19-11-12-21(20(13-19)24(32)18-9-5-2-6-10-18)29-23(31)15-27-22(30)14-28-25(33)34-16-17-7-3-1-4-8-17/h1-13H,14-16H2,(H,27,30)(H,28,33)(H,29,31)
InChIKeyDEGJZKQJDRMMKH-UHFFFAOYSA-N
MW524.37 g/mol
LogP3.66
Rot. Bonds9

About benzyl N-[2-[[2-(2-benzoyl-4-bromoanilino)-2-oxoethyl]amino]-2-oxoethyl]carbamate

benzyl N-[2-[[2-(2-benzoyl-4-bromoanilino)-2-oxoethyl]amino]-2-oxoethyl]carbamate (PubChem CID 2870550) has the molecular formula C25H22BrN3O5 and a molecular weight of 524.37 g/mol. Its IUPAC name is benzyl N-[2-[[2-(2-benzoyl-4-bromoanilino)-2-oxoethyl]amino]-2-oxoethyl]carbamate.

Molecular Properties

Compound Namebenzyl N-[2-[[2-(2-benzoyl-4-bromoanilino)-2-oxoethyl]amino]-2-oxoethyl]carbamate
PubChem CID2870550
Molecular FormulaC25H22BrN3O5
Molecular Weight524.37 g/mol
Exact Mass523.07
IUPAC Namebenzyl N-[2-[[2-(2-benzoyl-4-bromoanilino)-2-oxoethyl]amino]-2-oxoethyl]carbamate
SMILESO=C(CNC(=O)OCc1ccccc1)NCC(=O)Nc1ccc(Br)cc1C(=O)c1ccccc1
InChIInChI=1S/C25H22BrN3O5/c26-19-11-12-21(20(13-19)24(32)18-9-5-2-6-10-18)29-23(31)15-27-22(30)14-28-25(33)34-16-17-7-3-1-4-8-17/h1-13H,14-16H2,(H,27,30)(H,28,33)(H,29,31)
InChIKeyDEGJZKQJDRMMKH-UHFFFAOYSA-N
XLogP3.66
TPSA113.60 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500524.37
LogP ≤ 53.66
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

{[4-Bromo-2-(2-chloro-benzoyl)-phenylcarbamoyl]-methyl}-carbamic acid benzyl ester
CID 1937132
2-[[2-(2-Acetyl-4-bromoanilino)acetyl]amino]benzoic acid
CID 16221216
N-[(2-Benzoyl-4-bromo-phenylcarbamoyl)-methyl]-4-bromo-benzamide
CID 1104901
[(2-Benzoyl-4-bromo-phenylcarbamoyl)-methyl]-carbamic acid benzyl ester
CID 1104903
N-[(2-Benzoyl-4-bromo-phenylcarbamoyl)-methyl]-benzamide
CID 1357605
ethyl 2-(4-(benzyloxy)-3-((S)-2-(5-bromo-2-(tert-butoxycarbonylamino)benzamido)-3-cyclohexylpropanamido)-2-oxobutanamido)acetate
CID 46891132
ethyl 2-((S)-3-((S)-2-(2-amino-5-bromobenzamido)-3-cyclohexylpropanamido)-4-(benzyloxy)-2-oxobutanamido)acetate
CID 46891133
Benzyl {2-[{4-bromo-2-[(2-chlorophenyl)carbonyl]phenyl}(methyl)amino]-2-oxoethyl}carbamate
CID 1889767
({[2-(2-Benzyloxycarbonylamino-acetylamino)-5-bromo-phenyl]-phenyl-methyl}-amino)-acetic acid methyl ester
CID 3108128
Methyl 2-{[(5-bromo-2-{3-phenyl-2-[(phenylmethoxy)carbonylamino]propanoylamino}phenyl)phenylmethyl]amino}acetate
CID 3108129
benzyl N-[(1S)-1-[[(1S)-2-[[(E,1S)-1-(3-amino-3-oxo-propyl)-4-(5-bromoindolin-1-yl)-4-oxo-but-2-enyl]amino]-1-benzyl-2-oxo-ethyl]carbamoyl]-3-methyl-butyl]carbamate
CID 6478217
N-[2-(2-benzoyl-4-bromoanilino)-2-oxoethyl]-2-bromobenzamide
CID 1540482

Frequently Asked Questions

What is the IUPAC name of benzyl N-[2-[[2-(2-benzoyl-4-bromoanilino)-2-oxoethyl]amino]-2-oxoethyl]carbamate?
The IUPAC name of benzyl N-[2-[[2-(2-benzoyl-4-bromoanilino)-2-oxoethyl]amino]-2-oxoethyl]carbamate (CID 2870550) is benzyl N-[2-[[2-(2-benzoyl-4-bromoanilino)-2-oxoethyl]amino]-2-oxoethyl]carbamate.
What is the SMILES notation for benzyl N-[2-[[2-(2-benzoyl-4-bromoanilino)-2-oxoethyl]amino]-2-oxoethyl]carbamate?
The canonical SMILES for benzyl N-[2-[[2-(2-benzoyl-4-bromoanilino)-2-oxoethyl]amino]-2-oxoethyl]carbamate is O=C(CNC(=O)OCc1ccccc1)NCC(=O)Nc1ccc(Br)cc1C(=O)c1ccccc1.
What is the InChIKey of benzyl N-[2-[[2-(2-benzoyl-4-bromoanilino)-2-oxoethyl]amino]-2-oxoethyl]carbamate?
The InChIKey is DEGJZKQJDRMMKH-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H22BrN3O5/c26-19-11-12-21(20(13-19)24(32)18-9-5-2-6-10-18)29-23(31)15-27-22(30)14-28-25(33)34-16-17-7-3-1-4-8-17/h1-13H,14-16H2,(H,27,30)(H,28,33)(H,29,31).
What are the key properties of benzyl N-[2-[[2-(2-benzoyl-4-bromoanilino)-2-oxoethyl]amino]-2-oxoethyl]carbamate?
benzyl N-[2-[[2-(2-benzoyl-4-bromoanilino)-2-oxoethyl]amino]-2-oxoethyl]carbamate has a molecular weight of 524.37 g/mol, XLogP of 3.66, 9 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl N-[2-[[2-(2-benzoyl-4-bromoanilino)-2-oxoethyl]amino]-2-oxoethyl]carbamate is sourced from PubChem (CID 2870550), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).