methyl N-[(2S)-1-[(2S,4S)-2-[4-(4-bromophenyl)-5-chloro-1H-imidazol-2-yl]-4-methylpyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate

C21H26BrClN4O3 — CID 86700509

IUPACmethyl N-[(2S)-1-[(2S,4S)-2-[4-(4-bromophenyl)-5-chloro-1H-imidazol-2-yl]-4-methylpyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate
SMILESCOC(=O)N[C@H](C(=O)N1C[C@@H](C)C[C@H]1c1nc(-c2ccc(Br)cc2)c(Cl)[nH]1)C(C)C
InChIInChI=1S/C21H26BrClN4O3/c1-11(2)16(25-21(29)30-4)20(28)27-10-12(3)9-15(27)19-24-17(18(23)26-19)13-5-7-14(22)8-6-13/h5-8,11-12,15-16H,9-10H2,1-4H3,(H,24,26)(H,25,29)/t12-,15-,16-/m0/s1
InChIKeySABWGLNGOGVVDH-RCBQFDQVSA-N
MW497.82 g/mol
LogP4.78
Rot. Bonds5

About methyl N-[(2S)-1-[(2S,4S)-2-[4-(4-bromophenyl)-5-chloro-1H-imidazol-2-yl]-4-methylpyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate

methyl N-[(2S)-1-[(2S,4S)-2-[4-(4-bromophenyl)-5-chloro-1H-imidazol-2-yl]-4-methylpyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate (PubChem CID 86700509) has the molecular formula C21H26BrClN4O3 and a molecular weight of 497.82 g/mol. Its IUPAC name is methyl N-[(2S)-1-[(2S,4S)-2-[4-(4-bromophenyl)-5-chloro-1H-imidazol-2-yl]-4-methylpyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate.

Molecular Properties

Compound Namemethyl N-[(2S)-1-[(2S,4S)-2-[4-(4-bromophenyl)-5-chloro-1H-imidazol-2-yl]-4-methylpyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate
PubChem CID86700509
Molecular FormulaC21H26BrClN4O3
Molecular Weight497.82 g/mol
Exact Mass496.09
IUPAC Namemethyl N-[(2S)-1-[(2S,4S)-2-[4-(4-bromophenyl)-5-chloro-1H-imidazol-2-yl]-4-methylpyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate
SMILESCOC(=O)N[C@H](C(=O)N1C[C@@H](C)C[C@H]1c1nc(-c2ccc(Br)cc2)c(Cl)[nH]1)C(C)C
InChIInChI=1S/C21H26BrClN4O3/c1-11(2)16(25-21(29)30-4)20(28)27-10-12(3)9-15(27)19-24-17(18(23)26-19)13-5-7-14(22)8-6-13/h5-8,11-12,15-16H,9-10H2,1-4H3,(H,24,26)(H,25,29)/t12-,15-,16-/m0/s1
InChIKeySABWGLNGOGVVDH-RCBQFDQVSA-N
XLogP4.78
TPSA87.32 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500497.82
LogP ≤ 54.78
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze methyl N-[(2S)-1-[(2S,4S)-2-[4-(4-bromophenyl)-5-chloro-1H-imidazol-2-yl]-4-methylpyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate with MolForge

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Related Compounds

methyl N-[(2S)-1-[(2S,4S)-2-[4-[4-[4-[5-chloro-2-[(2S,4S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-4-methylpyrrolidin-2-yl]-1H-imidazol-4-yl]phenyl]phenyl]-3H-pyrrol-2-yl]-4-methylpyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate
CID 58519348
[(2S)-1-[(2S,4S)-2-[5-chloro-4-[4-[2-[4-[5-chloro-2-[(2S,4S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-4-methylpyrrolidin-2-yl]-1H-imidazol-4-yl]phenyl]ethynyl]phenyl]-1H-imidazol-2-yl]-4-methylpyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]-methylcarbamic acid
CID 67047998
methyl N-[(1S)-2-[(2S,4S)-2-[5-chloro-4-[4-[4-[2-[(2S,4S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-4-methylpyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]-4-methylpyrrolidin-1-yl]-1-(oxan-4-yl)-2-oxoethyl]carbamate
CID 53250359
methyl N-[(2S)-1-[(2S)-2-[5-chloro-4-[4-[4-[5-chloro-2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-4-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate
CID 53251325
methyl N-[(2S)-1-[(2S,4R)-2-[5-[4-[2-[(2S,4R)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-4-methylpyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]-1H-imidazol-2-yl]-4-methylpyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate
CID 89451493
methyl N-[(2S)-1-[(2S,4S)-2-[5-[4-[4-[2-[(2S,4S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-4-methylpyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]-4-methylpyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate
CID 53248399
methyl N-[1-[(2S,4S)-2-[5-[4-[4-[2-[(2S,4S)-1-[2-(methoxycarbonylamino)-3-methylbutanoyl]-4-methylpyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]-4-methylpyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate
CID 130457732
methyl N-[(2S)-1-[(2S,4R)-4-azido-2-[4-[4-[4-[2-[(2S,4R)-4-azido-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-5-bromo-1H-imidazol-4-yl]phenyl]phenyl]-5-bromo-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate
CID 70690349
methyl N-[(2S)-1-[(2S,4S)-2-[2-[4-[4-[5-iodo-2-[(2S,4S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-4-methylpyrrolidin-2-yl]-1H-imidazol-4-yl]phenyl]phenyl]-6H-thieno[3,2-b]pyrrol-5-yl]-4-methylpyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate
CID 157318485
methyl N-[1-[2-[5-[4-[6-[2-[1-[2-(methoxycarbonylamino)-3-methylbutanoyl]-4-methylpyrrolidin-2-yl]-1H-imidazol-5-yl]naphthalen-2-yl]phenyl]-1H-imidazol-2-yl]-4-methylpyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate
CID 77483545
methyl N-[1-[(2S)-2-[5-[4-[4-[5-chloro-2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-4-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate
CID 139299620
methyl N-[(2S)-3-methyl-1-[(2S,4S)-4-methyl-2-[6-[4-[2-[(2S,4S)-4-methyl-1-[(2S)-3-methyl-2-(pyrimidin-2-ylamino)butanoyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]phenyl]-1H-benzimidazol-2-yl]pyrrolidin-1-yl]-1-oxobutan-2-yl]carbamate
CID 58348578

Frequently Asked Questions

What is the IUPAC name of methyl N-[(2S)-1-[(2S,4S)-2-[4-(4-bromophenyl)-5-chloro-1H-imidazol-2-yl]-4-methylpyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate?
The IUPAC name of methyl N-[(2S)-1-[(2S,4S)-2-[4-(4-bromophenyl)-5-chloro-1H-imidazol-2-yl]-4-methylpyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate (CID 86700509) is methyl N-[(2S)-1-[(2S,4S)-2-[4-(4-bromophenyl)-5-chloro-1H-imidazol-2-yl]-4-methylpyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate.
What is the SMILES notation for methyl N-[(2S)-1-[(2S,4S)-2-[4-(4-bromophenyl)-5-chloro-1H-imidazol-2-yl]-4-methylpyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate?
The canonical SMILES for methyl N-[(2S)-1-[(2S,4S)-2-[4-(4-bromophenyl)-5-chloro-1H-imidazol-2-yl]-4-methylpyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate is COC(=O)N[C@H](C(=O)N1C[C@@H](C)C[C@H]1c1nc(-c2ccc(Br)cc2)c(Cl)[nH]1)C(C)C.
What is the InChIKey of methyl N-[(2S)-1-[(2S,4S)-2-[4-(4-bromophenyl)-5-chloro-1H-imidazol-2-yl]-4-methylpyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate?
The InChIKey is SABWGLNGOGVVDH-RCBQFDQVSA-N. The full InChI is InChI=1S/C21H26BrClN4O3/c1-11(2)16(25-21(29)30-4)20(28)27-10-12(3)9-15(27)19-24-17(18(23)26-19)13-5-7-14(22)8-6-13/h5-8,11-12,15-16H,9-10H2,1-4H3,(H,24,26)(H,25,29)/t12-,15-,16-/m0/s1.
What are the key properties of methyl N-[(2S)-1-[(2S,4S)-2-[4-(4-bromophenyl)-5-chloro-1H-imidazol-2-yl]-4-methylpyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate?
methyl N-[(2S)-1-[(2S,4S)-2-[4-(4-bromophenyl)-5-chloro-1H-imidazol-2-yl]-4-methylpyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate has a molecular weight of 497.82 g/mol, XLogP of 4.78, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl N-[(2S)-1-[(2S,4S)-2-[4-(4-bromophenyl)-5-chloro-1H-imidazol-2-yl]-4-methylpyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate is sourced from PubChem (CID 86700509), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).