methyl N-[(2S)-3-methyl-1-oxo-1-[(2S)-2-[5-(2-trimethylsilylethynyl)-1H-imidazol-2-yl]pyrrolidin-1-yl]butan-2-yl]carbamate

C19H30N4O3Si — CID 67209076

IUPACmethyl N-[(2S)-3-methyl-1-oxo-1-[(2S)-2-[5-(2-trimethylsilylethynyl)-1H-imidazol-2-yl]pyrrolidin-1-yl]butan-2-yl]carbamate
SMILESCOC(=O)N[C@H](C(=O)N1CCC[C@H]1c1ncc(C#C[Si](C)(C)C)[nH]1)C(C)C
InChIInChI=1S/C19H30N4O3Si/c1-13(2)16(22-19(25)26-3)18(24)23-10-7-8-15(23)17-20-12-14(21-17)9-11-27(4,5)6/h12-13,15-16H,7-8,10H2,1-6H3,(H,20,21)(H,22,25)/t15-,16-/m0/s1
InChIKeyPOVDLPQKDJTDNW-HOTGVXAUSA-N
MW390.56 g/mol
LogP2.68
Rot. Bonds4

About methyl N-[(2S)-3-methyl-1-oxo-1-[(2S)-2-[5-(2-trimethylsilylethynyl)-1H-imidazol-2-yl]pyrrolidin-1-yl]butan-2-yl]carbamate

methyl N-[(2S)-3-methyl-1-oxo-1-[(2S)-2-[5-(2-trimethylsilylethynyl)-1H-imidazol-2-yl]pyrrolidin-1-yl]butan-2-yl]carbamate (PubChem CID 67209076) has the molecular formula C19H30N4O3Si and a molecular weight of 390.56 g/mol. Its IUPAC name is methyl N-[(2S)-3-methyl-1-oxo-1-[(2S)-2-[5-(2-trimethylsilylethynyl)-1H-imidazol-2-yl]pyrrolidin-1-yl]butan-2-yl]carbamate.

Molecular Properties

Compound Namemethyl N-[(2S)-3-methyl-1-oxo-1-[(2S)-2-[5-(2-trimethylsilylethynyl)-1H-imidazol-2-yl]pyrrolidin-1-yl]butan-2-yl]carbamate
PubChem CID67209076
Molecular FormulaC19H30N4O3Si
Molecular Weight390.56 g/mol
Exact Mass390.21
IUPAC Namemethyl N-[(2S)-3-methyl-1-oxo-1-[(2S)-2-[5-(2-trimethylsilylethynyl)-1H-imidazol-2-yl]pyrrolidin-1-yl]butan-2-yl]carbamate
SMILESCOC(=O)N[C@H](C(=O)N1CCC[C@H]1c1ncc(C#C[Si](C)(C)C)[nH]1)C(C)C
InChIInChI=1S/C19H30N4O3Si/c1-13(2)16(22-19(25)26-3)18(24)23-10-7-8-15(23)17-20-12-14(21-17)9-11-27(4,5)6/h12-13,15-16H,7-8,10H2,1-6H3,(H,20,21)(H,22,25)/t15-,16-/m0/s1
InChIKeyPOVDLPQKDJTDNW-HOTGVXAUSA-N
XLogP2.68
TPSA87.32 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.56
LogP ≤ 52.68
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

methyl N-[(2R)-1-[(2S)-2-[5-[4-[2-[(2S)-1-[(2R)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]buta-1,3-diynyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate
CID 118716053
Methyl N-((1S)-1-{[(2S)-2-(1H-imidazol-2-YL)tetrahydro-1H-pyrrol-1-YL]carbonyl}-2-methylpropyl)carbamate
CID 89887614
methyl N-[(2S)-1-[methyl-[(5-methyl-1H-imidazol-2-yl)methyl]amino]-1-oxopropan-2-yl]carbamate
CID 100033455
methyl N-[1-[2-(5-ethyl-1H-imidazol-2-yl)-4,4-difluoropyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate
CID 123894497
methyl N-[(2S)-1-[(2S,4S)-2-[5-[4-[2-[(2S,4S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-4-methylpyrrolidin-2-yl]-1H-imidazol-5-yl]buta-1,3-diynyl]-1H-imidazol-2-yl]-4-methylpyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate
CID 53262479
methyl N-[(2S)-1-[(2S)-2-(5-buta-1,3-diynyl-1H-imidazol-2-yl)pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate
CID 57385076
methyl N-[(2S)-1-[(2S)-2-(5-hexa-1,3,5-triynyl-1H-imidazol-2-yl)pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate
CID 57385077
methyl N-[(2R)-1-[(2R)-2-[5-[6-[2-[(2R)-1-[(2R)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]hexa-1,3,5-triynyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate
CID 57387377
methyl N-[(2S)-1-[(2S)-2-[5-[[[(3S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidine-3-carbonyl]amino]methyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate
CID 58185217
methyl N-[(2S)-1-[(3S)-3-[[2-[(2S)-1-[(2S)-2,3-dimethylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]methylcarbamoyl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate
CID 58185239
methyl N-[(2S)-3-methyl-1-oxo-1-[(2S)-2-[(5-propan-2-yl-1H-imidazol-2-yl)methyl]pyrrolidin-1-yl]butan-2-yl]carbamate
CID 58195141
methyl N-[(2S)-3-methyl-1-oxo-1-[(2S)-2-[(5-propan-2-yl-1H-imidazol-2-yl)methyl]azetidin-1-yl]butan-2-yl]carbamate
CID 58195160

Frequently Asked Questions

What is the IUPAC name of methyl N-[(2S)-3-methyl-1-oxo-1-[(2S)-2-[5-(2-trimethylsilylethynyl)-1H-imidazol-2-yl]pyrrolidin-1-yl]butan-2-yl]carbamate?
The IUPAC name of methyl N-[(2S)-3-methyl-1-oxo-1-[(2S)-2-[5-(2-trimethylsilylethynyl)-1H-imidazol-2-yl]pyrrolidin-1-yl]butan-2-yl]carbamate (CID 67209076) is methyl N-[(2S)-3-methyl-1-oxo-1-[(2S)-2-[5-(2-trimethylsilylethynyl)-1H-imidazol-2-yl]pyrrolidin-1-yl]butan-2-yl]carbamate.
What is the SMILES notation for methyl N-[(2S)-3-methyl-1-oxo-1-[(2S)-2-[5-(2-trimethylsilylethynyl)-1H-imidazol-2-yl]pyrrolidin-1-yl]butan-2-yl]carbamate?
The canonical SMILES for methyl N-[(2S)-3-methyl-1-oxo-1-[(2S)-2-[5-(2-trimethylsilylethynyl)-1H-imidazol-2-yl]pyrrolidin-1-yl]butan-2-yl]carbamate is COC(=O)N[C@H](C(=O)N1CCC[C@H]1c1ncc(C#C[Si](C)(C)C)[nH]1)C(C)C.
What is the InChIKey of methyl N-[(2S)-3-methyl-1-oxo-1-[(2S)-2-[5-(2-trimethylsilylethynyl)-1H-imidazol-2-yl]pyrrolidin-1-yl]butan-2-yl]carbamate?
The InChIKey is POVDLPQKDJTDNW-HOTGVXAUSA-N. The full InChI is InChI=1S/C19H30N4O3Si/c1-13(2)16(22-19(25)26-3)18(24)23-10-7-8-15(23)17-20-12-14(21-17)9-11-27(4,5)6/h12-13,15-16H,7-8,10H2,1-6H3,(H,20,21)(H,22,25)/t15-,16-/m0/s1.
What are the key properties of methyl N-[(2S)-3-methyl-1-oxo-1-[(2S)-2-[5-(2-trimethylsilylethynyl)-1H-imidazol-2-yl]pyrrolidin-1-yl]butan-2-yl]carbamate?
methyl N-[(2S)-3-methyl-1-oxo-1-[(2S)-2-[5-(2-trimethylsilylethynyl)-1H-imidazol-2-yl]pyrrolidin-1-yl]butan-2-yl]carbamate has a molecular weight of 390.56 g/mol, XLogP of 2.68, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl N-[(2S)-3-methyl-1-oxo-1-[(2S)-2-[5-(2-trimethylsilylethynyl)-1H-imidazol-2-yl]pyrrolidin-1-yl]butan-2-yl]carbamate is sourced from PubChem (CID 67209076), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).