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

C17H28N4O3 — CID 58195160

IUPACmethyl 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
SMILESCOC(=O)N[C@H](C(=O)N1CC[C@H]1Cc1ncc(C(C)C)[nH]1)C(C)C
InChIInChI=1S/C17H28N4O3/c1-10(2)13-9-18-14(19-13)8-12-6-7-21(12)16(22)15(11(3)4)20-17(23)24-5/h9-12,15H,6-8H2,1-5H3,(H,18,19)(H,20,23)/t12-,15-/m0/s1
InChIKeyNWAVEFBRWAIXNN-WFASDCNBSA-N
MW336.44 g/mol
LogP2.06
Rot. Bonds6

About 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

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 (PubChem CID 58195160) has the molecular formula C17H28N4O3 and a molecular weight of 336.44 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]azetidin-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]azetidin-1-yl]butan-2-yl]carbamate
PubChem CID58195160
Molecular FormulaC17H28N4O3
Molecular Weight336.44 g/mol
Exact Mass336.22
IUPAC Namemethyl 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
SMILESCOC(=O)N[C@H](C(=O)N1CC[C@H]1Cc1ncc(C(C)C)[nH]1)C(C)C
InChIInChI=1S/C17H28N4O3/c1-10(2)13-9-18-14(19-13)8-12-6-7-21(12)16(22)15(11(3)4)20-17(23)24-5/h9-12,15H,6-8H2,1-5H3,(H,18,19)(H,20,23)/t12-,15-/m0/s1
InChIKeyNWAVEFBRWAIXNN-WFASDCNBSA-N
XLogP2.06
TPSA87.32 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.44
LogP ≤ 52.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze 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 with MolForge

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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]azetidin-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]azetidin-1-yl]butan-2-yl]carbamate (CID 58195160) is 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.
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]azetidin-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]azetidin-1-yl]butan-2-yl]carbamate is COC(=O)N[C@H](C(=O)N1CC[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]azetidin-1-yl]butan-2-yl]carbamate?
The InChIKey is NWAVEFBRWAIXNN-WFASDCNBSA-N. The full InChI is InChI=1S/C17H28N4O3/c1-10(2)13-9-18-14(19-13)8-12-6-7-21(12)16(22)15(11(3)4)20-17(23)24-5/h9-12,15H,6-8H2,1-5H3,(H,18,19)(H,20,23)/t12-,15-/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]azetidin-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]azetidin-1-yl]butan-2-yl]carbamate has a molecular weight of 336.44 g/mol, XLogP of 2.06, 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]azetidin-1-yl]butan-2-yl]carbamate is sourced from PubChem (CID 58195160), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).