methyl N-[(2S)-1-[(8S)-8-[[2-(4-bromophenyl)-2-oxoethyl]carbamoyl]-1,4-dioxa-7-azaspiro[4.4]nonan-7-yl]-3-methyl-1-oxobutan-2-yl]carbamate

C22H28BrN3O7 — CID 86670838

IUPACmethyl N-[(2S)-1-[(8S)-8-[[2-(4-bromophenyl)-2-oxoethyl]carbamoyl]-1,4-dioxa-7-azaspiro[4.4]nonan-7-yl]-3-methyl-1-oxobutan-2-yl]carbamate
SMILESCOC(=O)N[C@H](C(=O)N1CC2(C[C@H]1C(=O)NCC(=O)c1ccc(Br)cc1)OCCO2)C(C)C
InChIInChI=1S/C22H28BrN3O7/c1-13(2)18(25-21(30)31-3)20(29)26-12-22(32-8-9-33-22)10-16(26)19(28)24-11-17(27)14-4-6-15(23)7-5-14/h4-7,13,16,18H,8-12H2,1-3H3,(H,24,28)(H,25,30)/t16-,18-/m0/s1
InChIKeyDYRONPBUTWQFPD-WMZOPIPTSA-N
MW526.38 g/mol
LogP1.47
Rot. Bonds7

About methyl N-[(2S)-1-[(8S)-8-[[2-(4-bromophenyl)-2-oxoethyl]carbamoyl]-1,4-dioxa-7-azaspiro[4.4]nonan-7-yl]-3-methyl-1-oxobutan-2-yl]carbamate

methyl N-[(2S)-1-[(8S)-8-[[2-(4-bromophenyl)-2-oxoethyl]carbamoyl]-1,4-dioxa-7-azaspiro[4.4]nonan-7-yl]-3-methyl-1-oxobutan-2-yl]carbamate (PubChem CID 86670838) has the molecular formula C22H28BrN3O7 and a molecular weight of 526.38 g/mol. Its IUPAC name is methyl N-[(2S)-1-[(8S)-8-[[2-(4-bromophenyl)-2-oxoethyl]carbamoyl]-1,4-dioxa-7-azaspiro[4.4]nonan-7-yl]-3-methyl-1-oxobutan-2-yl]carbamate.

Molecular Properties

Compound Namemethyl N-[(2S)-1-[(8S)-8-[[2-(4-bromophenyl)-2-oxoethyl]carbamoyl]-1,4-dioxa-7-azaspiro[4.4]nonan-7-yl]-3-methyl-1-oxobutan-2-yl]carbamate
PubChem CID86670838
Molecular FormulaC22H28BrN3O7
Molecular Weight526.38 g/mol
Exact Mass525.11
IUPAC Namemethyl N-[(2S)-1-[(8S)-8-[[2-(4-bromophenyl)-2-oxoethyl]carbamoyl]-1,4-dioxa-7-azaspiro[4.4]nonan-7-yl]-3-methyl-1-oxobutan-2-yl]carbamate
SMILESCOC(=O)N[C@H](C(=O)N1CC2(C[C@H]1C(=O)NCC(=O)c1ccc(Br)cc1)OCCO2)C(C)C
InChIInChI=1S/C22H28BrN3O7/c1-13(2)18(25-21(30)31-3)20(29)26-12-22(32-8-9-33-22)10-16(26)19(28)24-11-17(27)14-4-6-15(23)7-5-14/h4-7,13,16,18H,8-12H2,1-3H3,(H,24,28)(H,25,30)/t16-,18-/m0/s1
InChIKeyDYRONPBUTWQFPD-WMZOPIPTSA-N
XLogP1.47
TPSA123.27 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500526.38
LogP ≤ 51.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze methyl N-[(2S)-1-[(8S)-8-[[2-(4-bromophenyl)-2-oxoethyl]carbamoyl]-1,4-dioxa-7-azaspiro[4.4]nonan-7-yl]-3-methyl-1-oxobutan-2-yl]carbamate with MolForge

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Launch Full Analysis

Related Compounds

4-bromo-N-(8-pyrrolidin-1-yl-1,4-dioxaspiro[4.4]nonan-9-yl)benzamide
CID 20518995
N-[2-(4-Bromophenyl)-2-oxoethyl]-1-(tert-butoxycarbonyl)-D-prolinamide
CID 56605057
(S)-tert-butyl 2-((2-(4-bromophenyl)-2-oxoethyl)carbamoyl)pyrrolidine-1-carboxylate
CID 56605334
2-[2-(4-Bromo-phenyl)-2-oxo-ethylcarbamoyl]-pyrrolidine-1-carboxylic acid tert-butyl ester
CID 58310150
Tert-butyl (2S,4R)-2-((2-(4-bromophenyl)-2-oxoethyl)carbamoyl)-4-hydroxypyrrolidine-1-carboxylate
CID 59166402
Tert-butyl (2S,4S)-2-((2-(4-bromophenyl)-2-oxoethyl)carbamoyl)-4-hydroxypyrrolidine-1-carboxylate
CID 59166569
[2-(4-bromophenyl)-2-oxoethyl] (8S)-7-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-1,4-dioxa-7-azaspiro[4.4]nonane-8-carboxylate
CID 59610750
methyl (2S)-2-[[2-[[2-[[2-(4-bromophenyl)-2-oxoethyl]amino]-2-oxoethyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]acetyl]amino]-3-methylbutanoate
CID 59610906
2-[2-({[2-(4-Bromo-phenyl)-2-oxo-ethyl carbamoyl]-methyl}-tert-butoxycarbonyl-amino)-acetylamino]-3-methyl-butyric acid methyl ester
CID 66620286
[2-(4-bromophenyl)-2-oxoethyl] 7-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-1,4-dioxa-7-azaspiro[4.4]nonane-8-carboxylate
CID 66634362
[2-(4-Bromophenyl)-2-oxoethyl] 7-[2-(methoxycarbonylamino)-3-methylbutanoyl]-1,4-dioxa-7-azaspiro[4.4]nonane-8-carboxylate
CID 66634363
methyl (2S)-2-[[5-[[2-(4-bromophenyl)-2-oxoethyl]amino]-5-oxopentanoyl]amino]-3-methylbutanoate
CID 67991469

Frequently Asked Questions

What is the IUPAC name of methyl N-[(2S)-1-[(8S)-8-[[2-(4-bromophenyl)-2-oxoethyl]carbamoyl]-1,4-dioxa-7-azaspiro[4.4]nonan-7-yl]-3-methyl-1-oxobutan-2-yl]carbamate?
The IUPAC name of methyl N-[(2S)-1-[(8S)-8-[[2-(4-bromophenyl)-2-oxoethyl]carbamoyl]-1,4-dioxa-7-azaspiro[4.4]nonan-7-yl]-3-methyl-1-oxobutan-2-yl]carbamate (CID 86670838) is methyl N-[(2S)-1-[(8S)-8-[[2-(4-bromophenyl)-2-oxoethyl]carbamoyl]-1,4-dioxa-7-azaspiro[4.4]nonan-7-yl]-3-methyl-1-oxobutan-2-yl]carbamate.
What is the SMILES notation for methyl N-[(2S)-1-[(8S)-8-[[2-(4-bromophenyl)-2-oxoethyl]carbamoyl]-1,4-dioxa-7-azaspiro[4.4]nonan-7-yl]-3-methyl-1-oxobutan-2-yl]carbamate?
The canonical SMILES for methyl N-[(2S)-1-[(8S)-8-[[2-(4-bromophenyl)-2-oxoethyl]carbamoyl]-1,4-dioxa-7-azaspiro[4.4]nonan-7-yl]-3-methyl-1-oxobutan-2-yl]carbamate is COC(=O)N[C@H](C(=O)N1CC2(C[C@H]1C(=O)NCC(=O)c1ccc(Br)cc1)OCCO2)C(C)C.
What is the InChIKey of methyl N-[(2S)-1-[(8S)-8-[[2-(4-bromophenyl)-2-oxoethyl]carbamoyl]-1,4-dioxa-7-azaspiro[4.4]nonan-7-yl]-3-methyl-1-oxobutan-2-yl]carbamate?
The InChIKey is DYRONPBUTWQFPD-WMZOPIPTSA-N. The full InChI is InChI=1S/C22H28BrN3O7/c1-13(2)18(25-21(30)31-3)20(29)26-12-22(32-8-9-33-22)10-16(26)19(28)24-11-17(27)14-4-6-15(23)7-5-14/h4-7,13,16,18H,8-12H2,1-3H3,(H,24,28)(H,25,30)/t16-,18-/m0/s1.
What are the key properties of methyl N-[(2S)-1-[(8S)-8-[[2-(4-bromophenyl)-2-oxoethyl]carbamoyl]-1,4-dioxa-7-azaspiro[4.4]nonan-7-yl]-3-methyl-1-oxobutan-2-yl]carbamate?
methyl N-[(2S)-1-[(8S)-8-[[2-(4-bromophenyl)-2-oxoethyl]carbamoyl]-1,4-dioxa-7-azaspiro[4.4]nonan-7-yl]-3-methyl-1-oxobutan-2-yl]carbamate has a molecular weight of 526.38 g/mol, XLogP of 1.47, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl N-[(2S)-1-[(8S)-8-[[2-(4-bromophenyl)-2-oxoethyl]carbamoyl]-1,4-dioxa-7-azaspiro[4.4]nonan-7-yl]-3-methyl-1-oxobutan-2-yl]carbamate is sourced from PubChem (CID 86670838), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).