methyl N-[(2S)-1-[(2S)-2-[(5-bromopyrimidin-2-yl)carbamoyl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate

C16H22BrN5O4 — CID 58315885

IUPACmethyl N-[(2S)-1-[(2S)-2-[(5-bromopyrimidin-2-yl)carbamoyl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate
SMILESCOC(=O)N[C@H](C(=O)N1CCC[C@H]1C(=O)Nc1ncc(Br)cn1)C(C)C
InChIInChI=1S/C16H22BrN5O4/c1-9(2)12(20-16(25)26-3)14(24)22-6-4-5-11(22)13(23)21-15-18-7-10(17)8-19-15/h7-9,11-12H,4-6H2,1-3H3,(H,20,25)(H,18,19,21,23)/t11-,12-/m0/s1
InChIKeyOMBYOQRJCFREPC-RYUDHWBXSA-N
MW428.29 g/mol
LogP1.55
Rot. Bonds5

About methyl N-[(2S)-1-[(2S)-2-[(5-bromopyrimidin-2-yl)carbamoyl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate

methyl N-[(2S)-1-[(2S)-2-[(5-bromopyrimidin-2-yl)carbamoyl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate (PubChem CID 58315885) has the molecular formula C16H22BrN5O4 and a molecular weight of 428.29 g/mol. Its IUPAC name is methyl N-[(2S)-1-[(2S)-2-[(5-bromopyrimidin-2-yl)carbamoyl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate.

Molecular Properties

Compound Namemethyl N-[(2S)-1-[(2S)-2-[(5-bromopyrimidin-2-yl)carbamoyl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate
PubChem CID58315885
Molecular FormulaC16H22BrN5O4
Molecular Weight428.29 g/mol
Exact Mass427.09
IUPAC Namemethyl N-[(2S)-1-[(2S)-2-[(5-bromopyrimidin-2-yl)carbamoyl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate
SMILESCOC(=O)N[C@H](C(=O)N1CCC[C@H]1C(=O)Nc1ncc(Br)cn1)C(C)C
InChIInChI=1S/C16H22BrN5O4/c1-9(2)12(20-16(25)26-3)14(24)22-6-4-5-11(22)13(23)21-15-18-7-10(17)8-19-15/h7-9,11-12H,4-6H2,1-3H3,(H,20,25)(H,18,19,21,23)/t11-,12-/m0/s1
InChIKeyOMBYOQRJCFREPC-RYUDHWBXSA-N
XLogP1.55
TPSA113.52 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.29
LogP ≤ 51.55
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

methyl N-[1-[2-[[4-(4-bromophenyl)phenyl]carbamoyl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate
CID 66620562
methyl N-[(2S)-3-methyl-1-[(2S)-2-[[4-[[4-[[(2S)-1-[(2S)-3-methyl-2-(propanoylamino)butanoyl]pyrrolidine-2-carbonyl]amino]benzoyl]amino]phenyl]carbamoyl]pyrrolidin-1-yl]-1-oxobutan-2-yl]carbamate;methyl N-[(2S)-3-methyl-1-[(2S)-2-[[4-[[2-[[(2S)-1-[(2S)-3-methyl-2-(propanoylamino)butanoyl]pyrrolidine-2-carbonyl]amino]pyrimidine-5-carbonyl]amino]phenyl]carbamoyl]pyrrolidin-1-yl]-1-oxobutan-2-yl]carbamate
CID 162095991
methyl N-[(2S)-1-[2-[(6-bromonaphthalen-2-yl)carbamoyl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate
CID 66743572
methyl N-[(2S)-3-methyl-1-[(2S)-2-[[2-[[4-[[(2S)-1-[(2S)-3-methyl-2-(propanoylamino)butanoyl]pyrrolidine-2-carbonyl]amino]benzoyl]amino]pyrimidin-5-yl]carbamoyl]pyrrolidin-1-yl]-1-oxobutan-2-yl]carbamate
CID 58315847
methyl N-[(2S)-1-[(2S)-2-[(6-bromonaphthalen-1-yl)carbamoyl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate
CID 66742357
methyl N-[1-[2-[bromo-(4-phenylphenyl)carbamoyl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate
CID 91297095
methyl N-[(2S)-3-methyl-1-[(2S)-2-[[4-[[4-[[(2S)-1-[(2S)-3-methyl-2-(propanoylamino)butanoyl]pyrrolidine-2-carbonyl]amino]benzoyl]amino]phenyl]carbamoyl]pyrrolidin-1-yl]-1-oxobutan-2-yl]carbamate
CID 58315948
methyl N-[(2S,3R)-3-methoxy-1-oxo-1-[(2S)-2-(phenylcarbamoyl)pyrrolidin-1-yl]butan-2-yl]carbamate
CID 118890438
methyl N-[1-[2-[[4-[[4-[[1-[4-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidine-2-carbonyl]amino]benzoyl]amino]phenyl]carbamoyl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate
CID 66788413
methyl N-[(2S)-1-[(2S)-2-[[4-[(2R,5R)-5-[4-[[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidine-2-carbonyl]amino]phenyl]-1-(4-propan-2-ylphenyl)pyrrolidin-2-yl]phenyl]carbamoyl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate
CID 59616735
methyl N-[(2S)-1-[2-[5-(4-bromophenyl)-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate
CID 67496603
methyl N-[1-[2-(2-diazoacetyl)pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate
CID 91232307

Frequently Asked Questions

What is the IUPAC name of methyl N-[(2S)-1-[(2S)-2-[(5-bromopyrimidin-2-yl)carbamoyl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate?
The IUPAC name of methyl N-[(2S)-1-[(2S)-2-[(5-bromopyrimidin-2-yl)carbamoyl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate (CID 58315885) is methyl N-[(2S)-1-[(2S)-2-[(5-bromopyrimidin-2-yl)carbamoyl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate.
What is the SMILES notation for methyl N-[(2S)-1-[(2S)-2-[(5-bromopyrimidin-2-yl)carbamoyl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate?
The canonical SMILES for methyl N-[(2S)-1-[(2S)-2-[(5-bromopyrimidin-2-yl)carbamoyl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate is COC(=O)N[C@H](C(=O)N1CCC[C@H]1C(=O)Nc1ncc(Br)cn1)C(C)C.
What is the InChIKey of methyl N-[(2S)-1-[(2S)-2-[(5-bromopyrimidin-2-yl)carbamoyl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate?
The InChIKey is OMBYOQRJCFREPC-RYUDHWBXSA-N. The full InChI is InChI=1S/C16H22BrN5O4/c1-9(2)12(20-16(25)26-3)14(24)22-6-4-5-11(22)13(23)21-15-18-7-10(17)8-19-15/h7-9,11-12H,4-6H2,1-3H3,(H,20,25)(H,18,19,21,23)/t11-,12-/m0/s1.
What are the key properties of methyl N-[(2S)-1-[(2S)-2-[(5-bromopyrimidin-2-yl)carbamoyl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate?
methyl N-[(2S)-1-[(2S)-2-[(5-bromopyrimidin-2-yl)carbamoyl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate has a molecular weight of 428.29 g/mol, XLogP of 1.55, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl N-[(2S)-1-[(2S)-2-[(5-bromopyrimidin-2-yl)carbamoyl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate is sourced from PubChem (CID 58315885), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).