methyl N-[(2S,3R)-1-[[(1S)-1-[5-(4-bromophenyl)-1H-imidazol-2-yl]ethyl]amino]-3-methoxy-1-oxobutan-2-yl]carbamate

C18H23BrN4O4 — CID 130401000

IUPACmethyl N-[(2S,3R)-1-[[(1S)-1-[5-(4-bromophenyl)-1H-imidazol-2-yl]ethyl]amino]-3-methoxy-1-oxobutan-2-yl]carbamate
SMILESCOC(=O)N[C@H](C(=O)N[C@@H](C)c1ncc(-c2ccc(Br)cc2)[nH]1)[C@@H](C)OC
InChIInChI=1S/C18H23BrN4O4/c1-10(21-17(24)15(11(2)26-3)23-18(25)27-4)16-20-9-14(22-16)12-5-7-13(19)8-6-12/h5-11,15H,1-4H3,(H,20,22)(H,21,24)(H,23,25)/t10-,11+,15-/m0/s1
InChIKeyIVXKHVLYKVVYOW-RWSFTLGLSA-N
MW439.31 g/mol
LogP2.78
Rot. Bonds7

About methyl N-[(2S,3R)-1-[[(1S)-1-[5-(4-bromophenyl)-1H-imidazol-2-yl]ethyl]amino]-3-methoxy-1-oxobutan-2-yl]carbamate

methyl N-[(2S,3R)-1-[[(1S)-1-[5-(4-bromophenyl)-1H-imidazol-2-yl]ethyl]amino]-3-methoxy-1-oxobutan-2-yl]carbamate (PubChem CID 130401000) has the molecular formula C18H23BrN4O4 and a molecular weight of 439.31 g/mol. Its IUPAC name is methyl N-[(2S,3R)-1-[[(1S)-1-[5-(4-bromophenyl)-1H-imidazol-2-yl]ethyl]amino]-3-methoxy-1-oxobutan-2-yl]carbamate.

Molecular Properties

Compound Namemethyl N-[(2S,3R)-1-[[(1S)-1-[5-(4-bromophenyl)-1H-imidazol-2-yl]ethyl]amino]-3-methoxy-1-oxobutan-2-yl]carbamate
PubChem CID130401000
Molecular FormulaC18H23BrN4O4
Molecular Weight439.31 g/mol
Exact Mass438.09
IUPAC Namemethyl N-[(2S,3R)-1-[[(1S)-1-[5-(4-bromophenyl)-1H-imidazol-2-yl]ethyl]amino]-3-methoxy-1-oxobutan-2-yl]carbamate
SMILESCOC(=O)N[C@H](C(=O)N[C@@H](C)c1ncc(-c2ccc(Br)cc2)[nH]1)[C@@H](C)OC
InChIInChI=1S/C18H23BrN4O4/c1-10(21-17(24)15(11(2)26-3)23-18(25)27-4)16-20-9-14(22-16)12-5-7-13(19)8-6-12/h5-11,15H,1-4H3,(H,20,22)(H,21,24)(H,23,25)/t10-,11+,15-/m0/s1
InChIKeyIVXKHVLYKVVYOW-RWSFTLGLSA-N
XLogP2.78
TPSA105.34 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.31
LogP ≤ 52.78
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

tert-butyl N-[(1R)-1-[5-(4-bromophenyl)-1H-imidazol-2-yl]ethyl]carbamate
CID 59347645
methyl N-[3-hydroxy-1-[1-[5-[4-[2-[4-[2-[1-[[3-hydroxy-2-(methoxycarbonylamino)butanoyl]amino]ethyl]-1H-imidazol-5-yl]phenyl]ethynyl]phenyl]-1H-imidazol-2-yl]ethylamino]-1-oxobutan-2-yl]carbamate
CID 77400552
(2S)-N-[(1S)-1-[5-(4-bromophenyl)-1H-imidazol-2-yl]ethyl]-2-ethoxypropanamide
CID 99791201
methoxy N-[(2S,3R)-3-methoxy-1-[[(1S)-1-[5-[4-[4-[2-[(1S)-1-[[(2S)-3-methoxy-2-(methoxycarbonylamino)butanoyl]amino]-2-methylpropyl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]-2-methylpropyl]amino]-1-oxobutan-2-yl]methanimidate
CID 173480495
methyl N-[(2S)-1-[(2S)-2-[5-[6-[4-[2-[(1S)-1-[[(2S)-3-methoxy-2-(methoxycarbonylamino)butanoyl]amino]ethyl]-1H-imidazol-5-yl]phenyl]naphthalen-2-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate
CID 89467251
methyl 3-[[(1S)-1-[5-(4-bromophenyl)-1H-imidazol-2-yl]ethyl]carbamoyl]benzoate
CID 99791199
methyl N-[(2S)-1-[[(1S)-2-(benzenesulfonamido)-1-[5-(4-bromophenyl)-1H-imidazol-2-yl]ethyl]amino]-3-methyl-1-oxobutan-2-yl]carbamate
CID 70831312
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
[(1S)-1-[5-(4-bromophenyl)-1H-imidazol-2-yl]-2-methylpropyl]carbamic acid
CID 141368702
methyl N-[(2S)-1-[[(1S)-1-[5-[7-[2-[(1S)-1-[[(2S)-2-(1,3-dioxetan-2-ylamino)-3-methylbutanoyl]amino]ethyl]-1H-imidazol-5-yl]dibenzo-p-dioxin-2-yl]-1H-imidazol-2-yl]ethyl]amino]-3-methyl-1-oxobutan-2-yl]carbamate
CID 70845562
N-[1-[5-(4-bromophenyl)-1H-imidazol-2-yl]ethyl]-2,3-dihydro-1,4-dioxine-5-carboxamide
CID 91651576
methyl N-[(2S)-1-[(2R)-2-[5-(4-bromophenyl)-1H-imidazol-2-yl]-4-methylidenecyclopentyl]-3-methyl-1-oxobutan-2-yl]carbamate
CID 89087352

Frequently Asked Questions

What is the IUPAC name of methyl N-[(2S,3R)-1-[[(1S)-1-[5-(4-bromophenyl)-1H-imidazol-2-yl]ethyl]amino]-3-methoxy-1-oxobutan-2-yl]carbamate?
The IUPAC name of methyl N-[(2S,3R)-1-[[(1S)-1-[5-(4-bromophenyl)-1H-imidazol-2-yl]ethyl]amino]-3-methoxy-1-oxobutan-2-yl]carbamate (CID 130401000) is methyl N-[(2S,3R)-1-[[(1S)-1-[5-(4-bromophenyl)-1H-imidazol-2-yl]ethyl]amino]-3-methoxy-1-oxobutan-2-yl]carbamate.
What is the SMILES notation for methyl N-[(2S,3R)-1-[[(1S)-1-[5-(4-bromophenyl)-1H-imidazol-2-yl]ethyl]amino]-3-methoxy-1-oxobutan-2-yl]carbamate?
The canonical SMILES for methyl N-[(2S,3R)-1-[[(1S)-1-[5-(4-bromophenyl)-1H-imidazol-2-yl]ethyl]amino]-3-methoxy-1-oxobutan-2-yl]carbamate is COC(=O)N[C@H](C(=O)N[C@@H](C)c1ncc(-c2ccc(Br)cc2)[nH]1)[C@@H](C)OC.
What is the InChIKey of methyl N-[(2S,3R)-1-[[(1S)-1-[5-(4-bromophenyl)-1H-imidazol-2-yl]ethyl]amino]-3-methoxy-1-oxobutan-2-yl]carbamate?
The InChIKey is IVXKHVLYKVVYOW-RWSFTLGLSA-N. The full InChI is InChI=1S/C18H23BrN4O4/c1-10(21-17(24)15(11(2)26-3)23-18(25)27-4)16-20-9-14(22-16)12-5-7-13(19)8-6-12/h5-11,15H,1-4H3,(H,20,22)(H,21,24)(H,23,25)/t10-,11+,15-/m0/s1.
What are the key properties of methyl N-[(2S,3R)-1-[[(1S)-1-[5-(4-bromophenyl)-1H-imidazol-2-yl]ethyl]amino]-3-methoxy-1-oxobutan-2-yl]carbamate?
methyl N-[(2S,3R)-1-[[(1S)-1-[5-(4-bromophenyl)-1H-imidazol-2-yl]ethyl]amino]-3-methoxy-1-oxobutan-2-yl]carbamate has a molecular weight of 439.31 g/mol, XLogP of 2.78, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl N-[(2S,3R)-1-[[(1S)-1-[5-(4-bromophenyl)-1H-imidazol-2-yl]ethyl]amino]-3-methoxy-1-oxobutan-2-yl]carbamate is sourced from PubChem (CID 130401000), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).