oxetan-3-yl N-[(2S)-3-(1-fluorocyclopentyl)-1-[[1-[2-[(1-methylpyrazol-3-yl)amino]-2-oxoacetyl]cyclobutyl]amino]-1-oxopropan-2-yl]carbamate

C22H30FN5O6 — CID 53258689

IUPACoxetan-3-yl N-[(2S)-3-(1-fluorocyclopentyl)-1-[[1-[2-[(1-methylpyrazol-3-yl)amino]-2-oxoacetyl]cyclobutyl]amino]-1-oxopropan-2-yl]carbamate
SMILESCn1ccc(NC(=O)C(=O)C2(NC(=O)[C@H](CC3(F)CCCC3)NC(=O)OC3COC3)CCC2)n1
InChIInChI=1S/C22H30FN5O6/c1-28-10-5-16(27-28)25-19(31)17(29)22(8-4-9-22)26-18(30)15(11-21(23)6-2-3-7-21)24-20(32)34-14-12-33-13-14/h5,10,14-15H,2-4,6-9,11-13H2,1H3,(H,24,32)(H,26,30)(H,25,27,31)/t15-/m0/s1
InChIKeyHIEGCICUFOOENK-HNNXBMFYSA-N
MW479.51 g/mol
LogP1.13
Rot. Bonds9

About oxetan-3-yl N-[(2S)-3-(1-fluorocyclopentyl)-1-[[1-[2-[(1-methylpyrazol-3-yl)amino]-2-oxoacetyl]cyclobutyl]amino]-1-oxopropan-2-yl]carbamate

oxetan-3-yl N-[(2S)-3-(1-fluorocyclopentyl)-1-[[1-[2-[(1-methylpyrazol-3-yl)amino]-2-oxoacetyl]cyclobutyl]amino]-1-oxopropan-2-yl]carbamate (PubChem CID 53258689) has the molecular formula C22H30FN5O6 and a molecular weight of 479.51 g/mol. Its IUPAC name is oxetan-3-yl N-[(2S)-3-(1-fluorocyclopentyl)-1-[[1-[2-[(1-methylpyrazol-3-yl)amino]-2-oxoacetyl]cyclobutyl]amino]-1-oxopropan-2-yl]carbamate.

Molecular Properties

Compound Nameoxetan-3-yl N-[(2S)-3-(1-fluorocyclopentyl)-1-[[1-[2-[(1-methylpyrazol-3-yl)amino]-2-oxoacetyl]cyclobutyl]amino]-1-oxopropan-2-yl]carbamate
PubChem CID53258689
Molecular FormulaC22H30FN5O6
Molecular Weight479.51 g/mol
Exact Mass479.22
IUPAC Nameoxetan-3-yl N-[(2S)-3-(1-fluorocyclopentyl)-1-[[1-[2-[(1-methylpyrazol-3-yl)amino]-2-oxoacetyl]cyclobutyl]amino]-1-oxopropan-2-yl]carbamate
SMILESCn1ccc(NC(=O)C(=O)C2(NC(=O)[C@H](CC3(F)CCCC3)NC(=O)OC3COC3)CCC2)n1
InChIInChI=1S/C22H30FN5O6/c1-28-10-5-16(27-28)25-19(31)17(29)22(8-4-9-22)26-18(30)15(11-21(23)6-2-3-7-21)24-20(32)34-14-12-33-13-14/h5,10,14-15H,2-4,6-9,11-13H2,1H3,(H,24,32)(H,26,30)(H,25,27,31)/t15-/m0/s1
InChIKeyHIEGCICUFOOENK-HNNXBMFYSA-N
XLogP1.13
TPSA140.65 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500479.51
LogP ≤ 51.13
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of oxetan-3-yl N-[(2S)-3-(1-fluorocyclopentyl)-1-[[1-[2-[(1-methylpyrazol-3-yl)amino]-2-oxoacetyl]cyclobutyl]amino]-1-oxopropan-2-yl]carbamate?
The IUPAC name of oxetan-3-yl N-[(2S)-3-(1-fluorocyclopentyl)-1-[[1-[2-[(1-methylpyrazol-3-yl)amino]-2-oxoacetyl]cyclobutyl]amino]-1-oxopropan-2-yl]carbamate (CID 53258689) is oxetan-3-yl N-[(2S)-3-(1-fluorocyclopentyl)-1-[[1-[2-[(1-methylpyrazol-3-yl)amino]-2-oxoacetyl]cyclobutyl]amino]-1-oxopropan-2-yl]carbamate.
What is the SMILES notation for oxetan-3-yl N-[(2S)-3-(1-fluorocyclopentyl)-1-[[1-[2-[(1-methylpyrazol-3-yl)amino]-2-oxoacetyl]cyclobutyl]amino]-1-oxopropan-2-yl]carbamate?
The canonical SMILES for oxetan-3-yl N-[(2S)-3-(1-fluorocyclopentyl)-1-[[1-[2-[(1-methylpyrazol-3-yl)amino]-2-oxoacetyl]cyclobutyl]amino]-1-oxopropan-2-yl]carbamate is Cn1ccc(NC(=O)C(=O)C2(NC(=O)[C@H](CC3(F)CCCC3)NC(=O)OC3COC3)CCC2)n1.
What is the InChIKey of oxetan-3-yl N-[(2S)-3-(1-fluorocyclopentyl)-1-[[1-[2-[(1-methylpyrazol-3-yl)amino]-2-oxoacetyl]cyclobutyl]amino]-1-oxopropan-2-yl]carbamate?
The InChIKey is HIEGCICUFOOENK-HNNXBMFYSA-N. The full InChI is InChI=1S/C22H30FN5O6/c1-28-10-5-16(27-28)25-19(31)17(29)22(8-4-9-22)26-18(30)15(11-21(23)6-2-3-7-21)24-20(32)34-14-12-33-13-14/h5,10,14-15H,2-4,6-9,11-13H2,1H3,(H,24,32)(H,26,30)(H,25,27,31)/t15-/m0/s1.
What are the key properties of oxetan-3-yl N-[(2S)-3-(1-fluorocyclopentyl)-1-[[1-[2-[(1-methylpyrazol-3-yl)amino]-2-oxoacetyl]cyclobutyl]amino]-1-oxopropan-2-yl]carbamate?
oxetan-3-yl N-[(2S)-3-(1-fluorocyclopentyl)-1-[[1-[2-[(1-methylpyrazol-3-yl)amino]-2-oxoacetyl]cyclobutyl]amino]-1-oxopropan-2-yl]carbamate has a molecular weight of 479.51 g/mol, XLogP of 1.13, 9 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for oxetan-3-yl N-[(2S)-3-(1-fluorocyclopentyl)-1-[[1-[2-[(1-methylpyrazol-3-yl)amino]-2-oxoacetyl]cyclobutyl]amino]-1-oxopropan-2-yl]carbamate is sourced from PubChem (CID 53258689), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).