[2-(6-bromonaphthalen-2-yl)-2-oxoethyl] 1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidine-2-carboxylate

C24H27BrN2O6 — CID 70664109

IUPAC[2-(6-bromonaphthalen-2-yl)-2-oxoethyl] 1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidine-2-carboxylate
SMILESCOC(=O)N[C@H](C(=O)N1CCCC1C(=O)OCC(=O)c1ccc2cc(Br)ccc2c1)C(C)C
InChIInChI=1S/C24H27BrN2O6/c1-14(2)21(26-24(31)32-3)22(29)27-10-4-5-19(27)23(30)33-13-20(28)17-7-6-16-12-18(25)9-8-15(16)11-17/h6-9,11-12,14,19,21H,4-5,10,13H2,1-3H3,(H,26,31)/t19?,21-/m0/s1
InChIKeyQFUHHYLPUUNFHO-QWAKEFERSA-N
MW519.39 g/mol
LogP3.70
Rot. Bonds7

About [2-(6-bromonaphthalen-2-yl)-2-oxoethyl] 1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidine-2-carboxylate

[2-(6-bromonaphthalen-2-yl)-2-oxoethyl] 1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidine-2-carboxylate (PubChem CID 70664109) has the molecular formula C24H27BrN2O6 and a molecular weight of 519.39 g/mol. Its IUPAC name is [2-(6-bromonaphthalen-2-yl)-2-oxoethyl] 1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidine-2-carboxylate.

Molecular Properties

Compound Name[2-(6-bromonaphthalen-2-yl)-2-oxoethyl] 1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidine-2-carboxylate
PubChem CID70664109
Molecular FormulaC24H27BrN2O6
Molecular Weight519.39 g/mol
Exact Mass518.11
IUPAC Name[2-(6-bromonaphthalen-2-yl)-2-oxoethyl] 1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidine-2-carboxylate
SMILESCOC(=O)N[C@H](C(=O)N1CCCC1C(=O)OCC(=O)c1ccc2cc(Br)ccc2c1)C(C)C
InChIInChI=1S/C24H27BrN2O6/c1-14(2)21(26-24(31)32-3)22(29)27-10-4-5-19(27)23(30)33-13-20(28)17-7-6-16-12-18(25)9-8-15(16)11-17/h6-9,11-12,14,19,21H,4-5,10,13H2,1-3H3,(H,26,31)/t19?,21-/m0/s1
InChIKeyQFUHHYLPUUNFHO-QWAKEFERSA-N
XLogP3.70
TPSA102.01 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500519.39
LogP ≤ 53.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

2-O-[2-(6-bromonaphthalen-2-yl)-2-oxoethyl] 1-O-tert-butyl (2S)-4,4-difluoropyrrolidine-1,2-dicarboxylate
CID 58545514
[2-(6-bromonaphthalen-2-yl)-2-oxoethyl] (2S)-4,4-difluoropyrrolidine-2-carboxylate
CID 59611322
4,4-Difluoro-pyrrolidine-1,2-dicarboxylic acid 2-[2-(6-bromo-naphthalen-2-yl)-2-oxo-ethyl]ester 1-tert-butyl ester
CID 66620864
[2-(4-bromo-3-fluorophenyl)-2-oxoethyl] 1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidine-2-carboxylate
CID 68291162
[2-(4-bromo-3-fluorophenyl)-2-oxoethyl] (2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidine-2-carboxylate
CID 70663868
[2-(4-Bromo-3-fluorophenyl)-2-oxoethyl] 1-[2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidine-2-carboxylate
CID 70663873
[2-(6-Bromonaphthalen-2-yl)-2-oxoethyl] 4,4-difluoropyrrolidine-2-carboxylate
CID 72338291
2-O-[2-(7-bromo-9,9,10,10-tetrafluorophenanthren-2-yl)-2-oxoethyl] 1-O-tert-butyl (2S)-pyrrolidine-1,2-dicarboxylate
CID 122602692
[2-(7-Bromo-9,9-difluorofluoren-2-yl)-2-oxoethyl] 5-[2-(methoxycarbonylamino)-3-methylbutanoyl]-5-azaspiro[2.4]heptane-6-carboxylate
CID 134189266
[2-(7-bromo-9,9-difluorofluoren-2-yl)-2-oxoethyl] (6S)-5-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-5-azaspiro[2.4]heptane-6-carboxylate
CID 134189270
2-[2-(6-Bromonaphthalen-2-yl)-2-oxoethoxy]carbonyl-4,4-difluoropyrrolidine-1-carboxylic acid
CID 141292243
[2-(7-bromo-9,9-difluorofluoren-2-yl)-2-oxoethyl] (6S)-5-[(2S)-3-methyl-2-(pent-1-en-2-ylamino)butanoyl]-5-azaspiro[2.4]heptane-6-carboxylate
CID 162597839

Frequently Asked Questions

What is the IUPAC name of [2-(6-bromonaphthalen-2-yl)-2-oxoethyl] 1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidine-2-carboxylate?
The IUPAC name of [2-(6-bromonaphthalen-2-yl)-2-oxoethyl] 1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidine-2-carboxylate (CID 70664109) is [2-(6-bromonaphthalen-2-yl)-2-oxoethyl] 1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidine-2-carboxylate.
What is the SMILES notation for [2-(6-bromonaphthalen-2-yl)-2-oxoethyl] 1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidine-2-carboxylate?
The canonical SMILES for [2-(6-bromonaphthalen-2-yl)-2-oxoethyl] 1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidine-2-carboxylate is COC(=O)N[C@H](C(=O)N1CCCC1C(=O)OCC(=O)c1ccc2cc(Br)ccc2c1)C(C)C.
What is the InChIKey of [2-(6-bromonaphthalen-2-yl)-2-oxoethyl] 1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidine-2-carboxylate?
The InChIKey is QFUHHYLPUUNFHO-QWAKEFERSA-N. The full InChI is InChI=1S/C24H27BrN2O6/c1-14(2)21(26-24(31)32-3)22(29)27-10-4-5-19(27)23(30)33-13-20(28)17-7-6-16-12-18(25)9-8-15(16)11-17/h6-9,11-12,14,19,21H,4-5,10,13H2,1-3H3,(H,26,31)/t19?,21-/m0/s1.
What are the key properties of [2-(6-bromonaphthalen-2-yl)-2-oxoethyl] 1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidine-2-carboxylate?
[2-(6-bromonaphthalen-2-yl)-2-oxoethyl] 1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidine-2-carboxylate has a molecular weight of 519.39 g/mol, XLogP of 3.70, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(6-bromonaphthalen-2-yl)-2-oxoethyl] 1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidine-2-carboxylate is sourced from PubChem (CID 70664109), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).