tert-butyl N-[(2S)-2-[5-(4-bromophenyl)-4,5-dihydro-1H-imidazol-2-yl]-2-[[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]amino]ethyl]carbamate

C23H34BrN5O5 — CID 70831108

IUPACtert-butyl N-[(2S)-2-[5-(4-bromophenyl)-4,5-dihydro-1H-imidazol-2-yl]-2-[[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]amino]ethyl]carbamate
SMILESCOC(=O)N[C@H](C(=O)N[C@@H](CNC(=O)OC(C)(C)C)C1=NCC(c2ccc(Br)cc2)N1)C(C)C
InChIInChI=1S/C23H34BrN5O5/c1-13(2)18(29-22(32)33-6)20(30)28-17(12-26-21(31)34-23(3,4)5)19-25-11-16(27-19)14-7-9-15(24)10-8-14/h7-10,13,16-18H,11-12H2,1-6H3,(H,25,27)(H,26,31)(H,28,30)(H,29,32)/t16?,17-,18-/m0/s1
InChIKeyJUASIJFLSNUYIR-FQECFTEESA-N
MW540.46 g/mol
LogP2.88
Rot. Bonds8

About tert-butyl N-[(2S)-2-[5-(4-bromophenyl)-4,5-dihydro-1H-imidazol-2-yl]-2-[[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]amino]ethyl]carbamate

tert-butyl N-[(2S)-2-[5-(4-bromophenyl)-4,5-dihydro-1H-imidazol-2-yl]-2-[[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]amino]ethyl]carbamate (PubChem CID 70831108) has the molecular formula C23H34BrN5O5 and a molecular weight of 540.46 g/mol. Its IUPAC name is tert-butyl N-[(2S)-2-[5-(4-bromophenyl)-4,5-dihydro-1H-imidazol-2-yl]-2-[[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]amino]ethyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(2S)-2-[5-(4-bromophenyl)-4,5-dihydro-1H-imidazol-2-yl]-2-[[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]amino]ethyl]carbamate
PubChem CID70831108
Molecular FormulaC23H34BrN5O5
Molecular Weight540.46 g/mol
Exact Mass539.17
IUPAC Nametert-butyl N-[(2S)-2-[5-(4-bromophenyl)-4,5-dihydro-1H-imidazol-2-yl]-2-[[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]amino]ethyl]carbamate
SMILESCOC(=O)N[C@H](C(=O)N[C@@H](CNC(=O)OC(C)(C)C)C1=NCC(c2ccc(Br)cc2)N1)C(C)C
InChIInChI=1S/C23H34BrN5O5/c1-13(2)18(29-22(32)33-6)20(30)28-17(12-26-21(31)34-23(3,4)5)19-25-11-16(27-19)14-7-9-15(24)10-8-14/h7-10,13,16-18H,11-12H2,1-6H3,(H,25,27)(H,26,31)(H,28,30)(H,29,32)/t16?,17-,18-/m0/s1
InChIKeyJUASIJFLSNUYIR-FQECFTEESA-N
XLogP2.88
TPSA130.15 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500540.46
LogP ≤ 52.88
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

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Related Compounds

tert-butyl (2S)-2-[5-(4-bromophenyl)-4,5-dihydro-1H-imidazol-2-yl]-4,4-difluoropyrrolidine-1-carboxylate
CID 68089784
methyl N-[(2S)-1-[(2S,4S)-2-[5-(4-bromophenyl)-4,5-dihydro-1H-imidazol-2-yl]-4-(difluoromethoxy)pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate
CID 68090025
methyl N-[(2S)-1-[(2S)-2-[5-(4-bromophenyl)-4,5-dihydro-1H-imidazol-2-yl]-4-(2,2,2-trifluoroethyl)piperazin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate
CID 70831165
methyl N-[(2S)-1-[(5S)-5-[5-(4-bromophenyl)-4,5-dihydro-1H-imidazol-2-yl]-3-(2,2,2-trifluoroethyl)imidazolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate
CID 70831168
tert-butyl N-[3-[[1-(6-benzyl-7-oxo-4,6-diazaspiro[2.4]hept-4-en-5-yl)-2-methylpropyl]amino]propyl]carbamate
CID 58810597
tert-butyl (2S)-2-[4-(4-bromophenyl)-4-methyl-5-oxo-1H-imidazol-2-yl]pyrrolidine-1-carboxylate
CID 59611234
2-[5-(4-Bromo-phenyl)-5-methyl-4-oxo-4,5-dihydro-1H-imidazol-2-yl]-pyrrolidine-1-carboxylic acid tert-butyl ester
CID 66620455
methyl N-[(2S)-1-[[1-[5-(4-bromophenyl)-4,5-dihydro-1H-imidazol-2-yl]cyclopropyl]amino]-3-methyl-1-oxobutan-2-yl]carbamate
CID 67522731
methyl N-[(2S)-1-[(2S)-2-[5-(4-bromophenyl)-4,5-dihydro-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate
CID 67522733
methyl N-[(2S)-1-[(2S,4S)-2-[5-(4-bromophenyl)-4,5-dihydro-1H-imidazol-2-yl]-4-cyanopyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate
CID 67992916
tert-butyl (2S)-2-[5-(4-bromophenyl)-4,5-dihydro-1H-imidazol-2-yl]pyrrolidine-1-carboxylate
CID 68089789
tert-butyl N-[4-[4-(4-bromophenyl)-5-chloro-4,5-dihydro-1H-imidazol-2-yl]butyl]carbamate
CID 68337672

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(2S)-2-[5-(4-bromophenyl)-4,5-dihydro-1H-imidazol-2-yl]-2-[[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]amino]ethyl]carbamate?
The IUPAC name of tert-butyl N-[(2S)-2-[5-(4-bromophenyl)-4,5-dihydro-1H-imidazol-2-yl]-2-[[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]amino]ethyl]carbamate (CID 70831108) is tert-butyl N-[(2S)-2-[5-(4-bromophenyl)-4,5-dihydro-1H-imidazol-2-yl]-2-[[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]amino]ethyl]carbamate.
What is the SMILES notation for tert-butyl N-[(2S)-2-[5-(4-bromophenyl)-4,5-dihydro-1H-imidazol-2-yl]-2-[[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]amino]ethyl]carbamate?
The canonical SMILES for tert-butyl N-[(2S)-2-[5-(4-bromophenyl)-4,5-dihydro-1H-imidazol-2-yl]-2-[[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]amino]ethyl]carbamate is COC(=O)N[C@H](C(=O)N[C@@H](CNC(=O)OC(C)(C)C)C1=NCC(c2ccc(Br)cc2)N1)C(C)C.
What is the InChIKey of tert-butyl N-[(2S)-2-[5-(4-bromophenyl)-4,5-dihydro-1H-imidazol-2-yl]-2-[[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]amino]ethyl]carbamate?
The InChIKey is JUASIJFLSNUYIR-FQECFTEESA-N. The full InChI is InChI=1S/C23H34BrN5O5/c1-13(2)18(29-22(32)33-6)20(30)28-17(12-26-21(31)34-23(3,4)5)19-25-11-16(27-19)14-7-9-15(24)10-8-14/h7-10,13,16-18H,11-12H2,1-6H3,(H,25,27)(H,26,31)(H,28,30)(H,29,32)/t16?,17-,18-/m0/s1.
What are the key properties of tert-butyl N-[(2S)-2-[5-(4-bromophenyl)-4,5-dihydro-1H-imidazol-2-yl]-2-[[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]amino]ethyl]carbamate?
tert-butyl N-[(2S)-2-[5-(4-bromophenyl)-4,5-dihydro-1H-imidazol-2-yl]-2-[[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]amino]ethyl]carbamate has a molecular weight of 540.46 g/mol, XLogP of 2.88, 8 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(2S)-2-[5-(4-bromophenyl)-4,5-dihydro-1H-imidazol-2-yl]-2-[[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]amino]ethyl]carbamate is sourced from PubChem (CID 70831108), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).