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

C18H30N4O3 — CID 58195141

IUPACmethyl 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
SMILESCOC(=O)N[C@H](C(=O)N1CCC[C@H]1Cc1ncc(C(C)C)[nH]1)C(C)C
InChIInChI=1S/C18H30N4O3/c1-11(2)14-10-19-15(20-14)9-13-7-6-8-22(13)17(23)16(12(3)4)21-18(24)25-5/h10-13,16H,6-9H2,1-5H3,(H,19,20)(H,21,24)/t13-,16-/m0/s1
InChIKeyRYOLLUREVIIPBI-BBRMVZONSA-N
MW350.46 g/mol
LogP2.45
Rot. Bonds6

About 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

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 (PubChem CID 58195141) has the molecular formula C18H30N4O3 and a molecular weight of 350.46 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Namemethyl 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
PubChem CID58195141
Molecular FormulaC18H30N4O3
Molecular Weight350.46 g/mol
Exact Mass350.23
IUPAC Namemethyl 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
SMILESCOC(=O)N[C@H](C(=O)N1CCC[C@H]1Cc1ncc(C(C)C)[nH]1)C(C)C
InChIInChI=1S/C18H30N4O3/c1-11(2)14-10-19-15(20-14)9-13-7-6-8-22(13)17(23)16(12(3)4)21-18(24)25-5/h10-13,16H,6-9H2,1-5H3,(H,19,20)(H,21,24)/t13-,16-/m0/s1
InChIKeyRYOLLUREVIIPBI-BBRMVZONSA-N
XLogP2.45
TPSA87.32 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.46
LogP ≤ 52.45
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-propan-2-yl-1H-imidazol-2-yl)methyl]pyrrolidin-1-yl]butan-2-yl]carbamate?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is COC(=O)N[C@H](C(=O)N1CCC[C@H]1Cc1ncc(C(C)C)[nH]1)C(C)C.
What is the InChIKey of 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?
The InChIKey is RYOLLUREVIIPBI-BBRMVZONSA-N. The full InChI is InChI=1S/C18H30N4O3/c1-11(2)14-10-19-15(20-14)9-13-7-6-8-22(13)17(23)16(12(3)4)21-18(24)25-5/h10-13,16H,6-9H2,1-5H3,(H,19,20)(H,21,24)/t13-,16-/m0/s1.
What are the key properties of 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?
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 has a molecular weight of 350.46 g/mol, XLogP of 2.45, 6 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-propan-2-yl-1H-imidazol-2-yl)methyl]pyrrolidin-1-yl]butan-2-yl]carbamate is sourced from PubChem (CID 58195141), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).