[(1R,3S)-3-[3-[[2-(3-methyl-1,2-oxazol-5-yl)acetyl]amino]-1H-pyrazol-5-yl]cyclopentyl] (2S,4S)-2,4-dimethylazetidine-1-carboxylate

C20H27N5O4 — CID 154616408

IUPAC[(1R,3S)-3-[3-[[2-(3-methyl-1,2-oxazol-5-yl)acetyl]amino]-1H-pyrazol-5-yl]cyclopentyl] (2S,4S)-2,4-dimethylazetidine-1-carboxylate
SMILESCc1cc(CC(=O)Nc2cc([C@H]3CC[C@@H](OC(=O)N4[C@@H](C)C[C@@H]4C)C3)[nH]n2)on1
InChIInChI=1S/C20H27N5O4/c1-11-6-16(29-24-11)9-19(26)21-18-10-17(22-23-18)14-4-5-15(8-14)28-20(27)25-12(2)7-13(25)3/h6,10,12-15H,4-5,7-9H2,1-3H3,(H2,21,22,23,26)/t12-,13-,14-,15+/m0/s1
InChIKeyFLIVJVFVGKVNBQ-ZQDZILKHSA-N
MW401.47 g/mol
LogP3.14
Rot. Bonds5

About [(1R,3S)-3-[3-[[2-(3-methyl-1,2-oxazol-5-yl)acetyl]amino]-1H-pyrazol-5-yl]cyclopentyl] (2S,4S)-2,4-dimethylazetidine-1-carboxylate

[(1R,3S)-3-[3-[[2-(3-methyl-1,2-oxazol-5-yl)acetyl]amino]-1H-pyrazol-5-yl]cyclopentyl] (2S,4S)-2,4-dimethylazetidine-1-carboxylate (PubChem CID 154616408) has the molecular formula C20H27N5O4 and a molecular weight of 401.47 g/mol. Its IUPAC name is [(1R,3S)-3-[3-[[2-(3-methyl-1,2-oxazol-5-yl)acetyl]amino]-1H-pyrazol-5-yl]cyclopentyl] (2S,4S)-2,4-dimethylazetidine-1-carboxylate.

Molecular Properties

Compound Name[(1R,3S)-3-[3-[[2-(3-methyl-1,2-oxazol-5-yl)acetyl]amino]-1H-pyrazol-5-yl]cyclopentyl] (2S,4S)-2,4-dimethylazetidine-1-carboxylate
PubChem CID154616408
Molecular FormulaC20H27N5O4
Molecular Weight401.47 g/mol
Exact Mass401.21
IUPAC Name[(1R,3S)-3-[3-[[2-(3-methyl-1,2-oxazol-5-yl)acetyl]amino]-1H-pyrazol-5-yl]cyclopentyl] (2S,4S)-2,4-dimethylazetidine-1-carboxylate
SMILESCc1cc(CC(=O)Nc2cc([C@H]3CC[C@@H](OC(=O)N4[C@@H](C)C[C@@H]4C)C3)[nH]n2)on1
InChIInChI=1S/C20H27N5O4/c1-11-6-16(29-24-11)9-19(26)21-18-10-17(22-23-18)14-4-5-15(8-14)28-20(27)25-12(2)7-13(25)3/h6,10,12-15H,4-5,7-9H2,1-3H3,(H2,21,22,23,26)/t12-,13-,14-,15+/m0/s1
InChIKeyFLIVJVFVGKVNBQ-ZQDZILKHSA-N
XLogP3.14
TPSA113.35 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.47
LogP ≤ 53.14
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of [(1R,3S)-3-[3-[[2-(3-methyl-1,2-oxazol-5-yl)acetyl]amino]-1H-pyrazol-5-yl]cyclopentyl] (2S,4S)-2,4-dimethylazetidine-1-carboxylate?
The IUPAC name of [(1R,3S)-3-[3-[[2-(3-methyl-1,2-oxazol-5-yl)acetyl]amino]-1H-pyrazol-5-yl]cyclopentyl] (2S,4S)-2,4-dimethylazetidine-1-carboxylate (CID 154616408) is [(1R,3S)-3-[3-[[2-(3-methyl-1,2-oxazol-5-yl)acetyl]amino]-1H-pyrazol-5-yl]cyclopentyl] (2S,4S)-2,4-dimethylazetidine-1-carboxylate.
What is the SMILES notation for [(1R,3S)-3-[3-[[2-(3-methyl-1,2-oxazol-5-yl)acetyl]amino]-1H-pyrazol-5-yl]cyclopentyl] (2S,4S)-2,4-dimethylazetidine-1-carboxylate?
The canonical SMILES for [(1R,3S)-3-[3-[[2-(3-methyl-1,2-oxazol-5-yl)acetyl]amino]-1H-pyrazol-5-yl]cyclopentyl] (2S,4S)-2,4-dimethylazetidine-1-carboxylate is Cc1cc(CC(=O)Nc2cc([C@H]3CC[C@@H](OC(=O)N4[C@@H](C)C[C@@H]4C)C3)[nH]n2)on1.
What is the InChIKey of [(1R,3S)-3-[3-[[2-(3-methyl-1,2-oxazol-5-yl)acetyl]amino]-1H-pyrazol-5-yl]cyclopentyl] (2S,4S)-2,4-dimethylazetidine-1-carboxylate?
The InChIKey is FLIVJVFVGKVNBQ-ZQDZILKHSA-N. The full InChI is InChI=1S/C20H27N5O4/c1-11-6-16(29-24-11)9-19(26)21-18-10-17(22-23-18)14-4-5-15(8-14)28-20(27)25-12(2)7-13(25)3/h6,10,12-15H,4-5,7-9H2,1-3H3,(H2,21,22,23,26)/t12-,13-,14-,15+/m0/s1.
What are the key properties of [(1R,3S)-3-[3-[[2-(3-methyl-1,2-oxazol-5-yl)acetyl]amino]-1H-pyrazol-5-yl]cyclopentyl] (2S,4S)-2,4-dimethylazetidine-1-carboxylate?
[(1R,3S)-3-[3-[[2-(3-methyl-1,2-oxazol-5-yl)acetyl]amino]-1H-pyrazol-5-yl]cyclopentyl] (2S,4S)-2,4-dimethylazetidine-1-carboxylate has a molecular weight of 401.47 g/mol, XLogP of 3.14, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R,3S)-3-[3-[[2-(3-methyl-1,2-oxazol-5-yl)acetyl]amino]-1H-pyrazol-5-yl]cyclopentyl] (2S,4S)-2,4-dimethylazetidine-1-carboxylate is sourced from PubChem (CID 154616408), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).