(2S)-2-amino-1-[(2S)-2-(5-iodo-1H-imidazol-2-yl)pyrrolidin-1-yl]-3-methylbutan-1-one

C12H19IN4O — CID 141310537

IUPAC(2S)-2-amino-1-[(2S)-2-(5-iodo-1H-imidazol-2-yl)pyrrolidin-1-yl]-3-methylbutan-1-one
SMILESCC(C)[C@H](N)C(=O)N1CCC[C@H]1c1ncc(I)[nH]1
InChIInChI=1S/C12H19IN4O/c1-7(2)10(14)12(18)17-5-3-4-8(17)11-15-6-9(13)16-11/h6-8,10H,3-5,14H2,1-2H3,(H,15,16)/t8-,10-/m0/s1
InChIKeySMVBOCABJXYBOI-WPRPVWTQSA-N
MW362.22 g/mol
LogP1.66
Rot. Bonds3

About (2S)-2-amino-1-[(2S)-2-(5-iodo-1H-imidazol-2-yl)pyrrolidin-1-yl]-3-methylbutan-1-one

(2S)-2-amino-1-[(2S)-2-(5-iodo-1H-imidazol-2-yl)pyrrolidin-1-yl]-3-methylbutan-1-one (PubChem CID 141310537) has the molecular formula C12H19IN4O and a molecular weight of 362.22 g/mol. Its IUPAC name is (2S)-2-amino-1-[(2S)-2-(5-iodo-1H-imidazol-2-yl)pyrrolidin-1-yl]-3-methylbutan-1-one.

Molecular Properties

Compound Name(2S)-2-amino-1-[(2S)-2-(5-iodo-1H-imidazol-2-yl)pyrrolidin-1-yl]-3-methylbutan-1-one
PubChem CID141310537
Molecular FormulaC12H19IN4O
Molecular Weight362.22 g/mol
Exact Mass362.06
IUPAC Name(2S)-2-amino-1-[(2S)-2-(5-iodo-1H-imidazol-2-yl)pyrrolidin-1-yl]-3-methylbutan-1-one
SMILESCC(C)[C@H](N)C(=O)N1CCC[C@H]1c1ncc(I)[nH]1
InChIInChI=1S/C12H19IN4O/c1-7(2)10(14)12(18)17-5-3-4-8(17)11-15-6-9(13)16-11/h6-8,10H,3-5,14H2,1-2H3,(H,15,16)/t8-,10-/m0/s1
InChIKeySMVBOCABJXYBOI-WPRPVWTQSA-N
XLogP1.66
TPSA75.01 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.22
LogP ≤ 51.66
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'iodine', 'substructure': 'N/A'}

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Related Compounds

(2S)-2-amino-1-[2-[5-[4-[4-[2-[(2S)-1-[(3S)-3-amino-4-methylpent-1-en-2-yl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methylbutan-1-one
CID 90151836
(2S)-2-amino-3-methyl-1-[2-[5-[4-[4-[2-[(2S)-1-[(2S)-3-methyl-2-(methylamino)butanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]butan-1-one
CID 122496255
tert-butyl 2-(5-iodo-1H-imidazol-2-yl)pyrrolidine-1-carboxylate
CID 58501743
(2S)-2-amino-1-[(2S)-2-[5-[4-[2-[4-[2-[(2S)-1-[(2S,3R)-2-amino-3-methoxybutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]ethynyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methylbutan-1-one
CID 70877668
(2S)-2-amino-1-[(2S)-2-[5-[4-[4-[2-[(2S)-1-(2-amino-3-methylbut-2-enoyl)pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methylbutan-1-one
CID 163704528
butyl 2-(5-iodo-1H-imidazol-2-yl)pyrrolidine-1-carboxylate
CID 67151235
tert-butyl (2S)-2-(5-iodo-1H-imidazol-2-yl)piperidine-1-carboxylate
CID 90201594
methyl N-[1-[2-[5-[6-[2-[1-(2-amino-3-methylbutanoyl)pyrrolidin-2-yl]-1H-imidazol-5-yl]-1,3,5,7-tetrahydropyrrolo[3,4-f]isoindol-2-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate
CID 70811170
1-[2-(5-ethynyl-1H-imidazol-2-yl)pyrrolidin-1-yl]-2,3-dimethylbutan-1-one
CID 90910603
(2R)-N-[(1S)-1-[5-[4-[2-[4-[2-[(2S)-1-[(2S)-2-amino-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]ethynyl]phenyl]-1H-imidazol-2-yl]ethyl]-2-(dimethylamino)-3-methylbutanamide
CID 70648907
[1-[2-(5-chloro-1H-imidazol-2-yl)pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamic acid
CID 145201835
(2S)-2-amino-1-[2-[5-[4-[4-[2-[1-[(2S)-2-aminobutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]butan-1-one
CID 25229825

Frequently Asked Questions

What is the IUPAC name of (2S)-2-amino-1-[(2S)-2-(5-iodo-1H-imidazol-2-yl)pyrrolidin-1-yl]-3-methylbutan-1-one?
The IUPAC name of (2S)-2-amino-1-[(2S)-2-(5-iodo-1H-imidazol-2-yl)pyrrolidin-1-yl]-3-methylbutan-1-one (CID 141310537) is (2S)-2-amino-1-[(2S)-2-(5-iodo-1H-imidazol-2-yl)pyrrolidin-1-yl]-3-methylbutan-1-one.
What is the SMILES notation for (2S)-2-amino-1-[(2S)-2-(5-iodo-1H-imidazol-2-yl)pyrrolidin-1-yl]-3-methylbutan-1-one?
The canonical SMILES for (2S)-2-amino-1-[(2S)-2-(5-iodo-1H-imidazol-2-yl)pyrrolidin-1-yl]-3-methylbutan-1-one is CC(C)[C@H](N)C(=O)N1CCC[C@H]1c1ncc(I)[nH]1.
What is the InChIKey of (2S)-2-amino-1-[(2S)-2-(5-iodo-1H-imidazol-2-yl)pyrrolidin-1-yl]-3-methylbutan-1-one?
The InChIKey is SMVBOCABJXYBOI-WPRPVWTQSA-N. The full InChI is InChI=1S/C12H19IN4O/c1-7(2)10(14)12(18)17-5-3-4-8(17)11-15-6-9(13)16-11/h6-8,10H,3-5,14H2,1-2H3,(H,15,16)/t8-,10-/m0/s1.
What are the key properties of (2S)-2-amino-1-[(2S)-2-(5-iodo-1H-imidazol-2-yl)pyrrolidin-1-yl]-3-methylbutan-1-one?
(2S)-2-amino-1-[(2S)-2-(5-iodo-1H-imidazol-2-yl)pyrrolidin-1-yl]-3-methylbutan-1-one has a molecular weight of 362.22 g/mol, XLogP of 1.66, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-amino-1-[(2S)-2-(5-iodo-1H-imidazol-2-yl)pyrrolidin-1-yl]-3-methylbutan-1-one is sourced from PubChem (CID 141310537), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).