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

C20H26N4O3 — CID 54759901

IUPACmethyl N-[(2S)-3-methyl-1-oxo-1-[(2S)-2-(5-phenyl-1H-imidazol-2-yl)pyrrolidin-1-yl]butan-2-yl]carbamate
SMILESCOC(=O)N[C@H](C(=O)N1CCC[C@H]1c1ncc(-c2ccccc2)[nH]1)C(C)C
InChIInChI=1S/C20H26N4O3/c1-13(2)17(23-20(26)27-3)19(25)24-11-7-10-16(24)18-21-12-15(22-18)14-8-5-4-6-9-14/h4-6,8-9,12-13,16-17H,7,10-11H2,1-3H3,(H,21,22)(H,23,26)/t16-,17-/m0/s1
InChIKeyZDMZQYQKOCLRFD-IRXDYDNUSA-N
MW370.45 g/mol
LogP3.12
Rot. Bonds5

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

methyl N-[(2S)-3-methyl-1-oxo-1-[(2S)-2-(5-phenyl-1H-imidazol-2-yl)pyrrolidin-1-yl]butan-2-yl]carbamate (PubChem CID 54759901) has the molecular formula C20H26N4O3 and a molecular weight of 370.45 g/mol. Its IUPAC name is methyl N-[(2S)-3-methyl-1-oxo-1-[(2S)-2-(5-phenyl-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-phenyl-1H-imidazol-2-yl)pyrrolidin-1-yl]butan-2-yl]carbamate
PubChem CID54759901
Molecular FormulaC20H26N4O3
Molecular Weight370.45 g/mol
Exact Mass370.20
IUPAC Namemethyl N-[(2S)-3-methyl-1-oxo-1-[(2S)-2-(5-phenyl-1H-imidazol-2-yl)pyrrolidin-1-yl]butan-2-yl]carbamate
SMILESCOC(=O)N[C@H](C(=O)N1CCC[C@H]1c1ncc(-c2ccccc2)[nH]1)C(C)C
InChIInChI=1S/C20H26N4O3/c1-13(2)17(23-20(26)27-3)19(25)24-11-7-10-16(24)18-21-12-15(22-18)14-8-5-4-6-9-14/h4-6,8-9,12-13,16-17H,7,10-11H2,1-3H3,(H,21,22)(H,23,26)/t16-,17-/m0/s1
InChIKeyZDMZQYQKOCLRFD-IRXDYDNUSA-N
XLogP3.12
TPSA87.32 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.45
LogP ≤ 53.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of methyl N-[(2S)-3-methyl-1-oxo-1-[(2S)-2-(5-phenyl-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-phenyl-1H-imidazol-2-yl)pyrrolidin-1-yl]butan-2-yl]carbamate (CID 54759901) is methyl N-[(2S)-3-methyl-1-oxo-1-[(2S)-2-(5-phenyl-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-phenyl-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-phenyl-1H-imidazol-2-yl)pyrrolidin-1-yl]butan-2-yl]carbamate is COC(=O)N[C@H](C(=O)N1CCC[C@H]1c1ncc(-c2ccccc2)[nH]1)C(C)C.
What is the InChIKey of methyl N-[(2S)-3-methyl-1-oxo-1-[(2S)-2-(5-phenyl-1H-imidazol-2-yl)pyrrolidin-1-yl]butan-2-yl]carbamate?
The InChIKey is ZDMZQYQKOCLRFD-IRXDYDNUSA-N. The full InChI is InChI=1S/C20H26N4O3/c1-13(2)17(23-20(26)27-3)19(25)24-11-7-10-16(24)18-21-12-15(22-18)14-8-5-4-6-9-14/h4-6,8-9,12-13,16-17H,7,10-11H2,1-3H3,(H,21,22)(H,23,26)/t16-,17-/m0/s1.
What are the key properties of methyl N-[(2S)-3-methyl-1-oxo-1-[(2S)-2-(5-phenyl-1H-imidazol-2-yl)pyrrolidin-1-yl]butan-2-yl]carbamate?
methyl N-[(2S)-3-methyl-1-oxo-1-[(2S)-2-(5-phenyl-1H-imidazol-2-yl)pyrrolidin-1-yl]butan-2-yl]carbamate has a molecular weight of 370.45 g/mol, XLogP of 3.12, 5 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-phenyl-1H-imidazol-2-yl)pyrrolidin-1-yl]butan-2-yl]carbamate is sourced from PubChem (CID 54759901), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).