methyl N-[(2S)-1-[(5-bromo-1H-imidazol-2-yl)methyl-(2-methylpropyl)amino]-3-methyl-1-oxobutan-2-yl]carbamate

C15H25BrN4O3 — CID 129108140

IUPACmethyl N-[(2S)-1-[(5-bromo-1H-imidazol-2-yl)methyl-(2-methylpropyl)amino]-3-methyl-1-oxobutan-2-yl]carbamate
SMILESCOC(=O)N[C@H](C(=O)N(Cc1ncc(Br)[nH]1)CC(C)C)C(C)C
InChIInChI=1S/C15H25BrN4O3/c1-9(2)7-20(8-12-17-6-11(16)18-12)14(21)13(10(3)4)19-15(22)23-5/h6,9-10,13H,7-8H2,1-5H3,(H,17,18)(H,19,22)/t13-/m0/s1
InChIKeyRDMRJUOZUBJQAN-ZDUSSCGKSA-N
MW389.29 g/mol
LogP2.54
Rot. Bonds7

About methyl N-[(2S)-1-[(5-bromo-1H-imidazol-2-yl)methyl-(2-methylpropyl)amino]-3-methyl-1-oxobutan-2-yl]carbamate

methyl N-[(2S)-1-[(5-bromo-1H-imidazol-2-yl)methyl-(2-methylpropyl)amino]-3-methyl-1-oxobutan-2-yl]carbamate (PubChem CID 129108140) has the molecular formula C15H25BrN4O3 and a molecular weight of 389.29 g/mol. Its IUPAC name is methyl N-[(2S)-1-[(5-bromo-1H-imidazol-2-yl)methyl-(2-methylpropyl)amino]-3-methyl-1-oxobutan-2-yl]carbamate.

Molecular Properties

Compound Namemethyl N-[(2S)-1-[(5-bromo-1H-imidazol-2-yl)methyl-(2-methylpropyl)amino]-3-methyl-1-oxobutan-2-yl]carbamate
PubChem CID129108140
Molecular FormulaC15H25BrN4O3
Molecular Weight389.29 g/mol
Exact Mass388.11
IUPAC Namemethyl N-[(2S)-1-[(5-bromo-1H-imidazol-2-yl)methyl-(2-methylpropyl)amino]-3-methyl-1-oxobutan-2-yl]carbamate
SMILESCOC(=O)N[C@H](C(=O)N(Cc1ncc(Br)[nH]1)CC(C)C)C(C)C
InChIInChI=1S/C15H25BrN4O3/c1-9(2)7-20(8-12-17-6-11(16)18-12)14(21)13(10(3)4)19-15(22)23-5/h6,9-10,13H,7-8H2,1-5H3,(H,17,18)(H,19,22)/t13-/m0/s1
InChIKeyRDMRJUOZUBJQAN-ZDUSSCGKSA-N
XLogP2.54
TPSA87.32 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.29
LogP ≤ 52.54
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

methyl N-[1-[2,2-dimethylpropyl-[[5-[4-[2-[4-[2-[[2,2-dimethylpropyl-[2-(methoxycarbonylamino)-3-methylbutanoyl]amino]methyl]-1H-imidazol-5-yl]phenyl]ethynyl]phenyl]-1H-imidazol-2-yl]methyl]amino]-3-methyl-1-oxobutan-2-yl]carbamate
CID 123164297
methyl N-[1-[[5-[4-[2-[4-[2-[[[2-(methoxycarbonylamino)-3-methylbutanoyl]-[(1-methylcyclopropyl)methyl]amino]methyl]-1H-imidazol-5-yl]phenyl]ethynyl]phenyl]-1H-imidazol-2-yl]methyl-[(1-methylcyclopropyl)methyl]amino]-3-methyl-1-oxobutan-2-yl]carbamate
CID 123193994
methyl N-[(2S)-1-[(7-bromo-4,5-dihydro-3H-benzo[e]benzimidazol-2-yl)methyl-propylamino]-3-methyl-1-oxobutan-2-yl]carbamate
CID 130415206
methyl N-[(2S)-1-[[5-[4-[4-[2-[1-[[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]amino]cyclopropyl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]methyl-propylamino]-3-methyl-1-oxobutan-2-yl]carbamate
CID 130415076
methyl N-[1-[[(1S)-1-[5-(4-bromophenyl)-1H-imidazol-2-yl]ethyl]-[(2S)-2-cyanopropyl]amino]-3-methyl-1-oxobutan-2-yl]carbamate
CID 130415079
methyl N-[(2S)-1-[[5-[4-[4-[2-[[[(2R)-2-(cyclopropanecarbonylamino)-2-phenylacetyl]-[(2S,3R)-2,3-dimethylcyclopropyl]amino]methyl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]methyl-[(2S)-3-methoxy-2-methylpropyl]amino]-3-methyl-1-oxobutan-2-yl]carbamate
CID 134270731
methyl N-[1-[1-[5-[4-[4-(2-acetamido-1H-imidazol-5-yl)phenyl]phenyl]-1H-imidazol-2-yl]ethyl-ethylamino]-3-methyl-1-oxobutan-2-yl]carbamate
CID 77398366
methyl N-[(2S)-1-[[5-[2-[4-[2-[1-[[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-propylamino]ethyl]-3H-benzimidazol-5-yl]phenyl]ethyl]-1H-imidazol-2-yl]methyl-propylamino]-3-methyl-1-oxobutan-2-yl]carbamate
CID 155068692
methyl N-[(2S)-1-[(2R)-2-[5-(4-bromophenyl)-1H-imidazol-2-yl]-4-methylidenecyclopentyl]-3-methyl-1-oxobutan-2-yl]carbamate
CID 89087352
methyl N-[(1R)-2-[[(1S)-1-[17-[2-[[[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-(2-methylpropyl)amino]methyl]-1H-imidazol-5-yl]-21-oxa-5,7-diazapentacyclo[11.8.0.03,11.04,8.014,19]henicosa-1(13),2,4(8),5,9,11,14(19),15,17-nonaen-6-yl]ethyl]-[(2S)-3-methoxy-2-methylpropyl]amino]-2-oxo-1-phenylethyl]carbamate
CID 137427857
N-[[5-(3-hydroxy-5-methylphenyl)-1H-imidazol-2-yl]methyl]-3-methyl-2-(methylamino)-N-propylbutanamide
CID 144668674
methyl N-[1-[aminomethyl(4-phenylbutyl)amino]-3-methyl-1-oxobutan-2-yl]carbamate
CID 174330957

Frequently Asked Questions

What is the IUPAC name of methyl N-[(2S)-1-[(5-bromo-1H-imidazol-2-yl)methyl-(2-methylpropyl)amino]-3-methyl-1-oxobutan-2-yl]carbamate?
The IUPAC name of methyl N-[(2S)-1-[(5-bromo-1H-imidazol-2-yl)methyl-(2-methylpropyl)amino]-3-methyl-1-oxobutan-2-yl]carbamate (CID 129108140) is methyl N-[(2S)-1-[(5-bromo-1H-imidazol-2-yl)methyl-(2-methylpropyl)amino]-3-methyl-1-oxobutan-2-yl]carbamate.
What is the SMILES notation for methyl N-[(2S)-1-[(5-bromo-1H-imidazol-2-yl)methyl-(2-methylpropyl)amino]-3-methyl-1-oxobutan-2-yl]carbamate?
The canonical SMILES for methyl N-[(2S)-1-[(5-bromo-1H-imidazol-2-yl)methyl-(2-methylpropyl)amino]-3-methyl-1-oxobutan-2-yl]carbamate is COC(=O)N[C@H](C(=O)N(Cc1ncc(Br)[nH]1)CC(C)C)C(C)C.
What is the InChIKey of methyl N-[(2S)-1-[(5-bromo-1H-imidazol-2-yl)methyl-(2-methylpropyl)amino]-3-methyl-1-oxobutan-2-yl]carbamate?
The InChIKey is RDMRJUOZUBJQAN-ZDUSSCGKSA-N. The full InChI is InChI=1S/C15H25BrN4O3/c1-9(2)7-20(8-12-17-6-11(16)18-12)14(21)13(10(3)4)19-15(22)23-5/h6,9-10,13H,7-8H2,1-5H3,(H,17,18)(H,19,22)/t13-/m0/s1.
What are the key properties of methyl N-[(2S)-1-[(5-bromo-1H-imidazol-2-yl)methyl-(2-methylpropyl)amino]-3-methyl-1-oxobutan-2-yl]carbamate?
methyl N-[(2S)-1-[(5-bromo-1H-imidazol-2-yl)methyl-(2-methylpropyl)amino]-3-methyl-1-oxobutan-2-yl]carbamate has a molecular weight of 389.29 g/mol, XLogP of 2.54, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl N-[(2S)-1-[(5-bromo-1H-imidazol-2-yl)methyl-(2-methylpropyl)amino]-3-methyl-1-oxobutan-2-yl]carbamate is sourced from PubChem (CID 129108140), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).