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

C21H29N5O4 — CID 154616568

IUPAC[(1R,3S)-3-[3-[[2-(3-methyl-1,2-oxazol-5-yl)acetyl]amino]-1H-pyrazol-5-yl]cyclopentyl] 2-ethyl-2-methylazetidine-1-carboxylate
SMILESCCC1(C)CCN1C(=O)O[C@@H]1CC[C@H](c2cc(NC(=O)Cc3cc(C)no3)n[nH]2)C1
InChIInChI=1S/C21H29N5O4/c1-4-21(3)7-8-26(21)20(28)29-15-6-5-14(10-15)17-12-18(24-23-17)22-19(27)11-16-9-13(2)25-30-16/h9,12,14-15H,4-8,10-11H2,1-3H3,(H2,22,23,24,27)/t14-,15+,21?/m0/s1
InChIKeyNYFNTIDZGAZBKN-ZOMUKPOZSA-N
MW415.49 g/mol
LogP3.53
Rot. Bonds6

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

[(1R,3S)-3-[3-[[2-(3-methyl-1,2-oxazol-5-yl)acetyl]amino]-1H-pyrazol-5-yl]cyclopentyl] 2-ethyl-2-methylazetidine-1-carboxylate (PubChem CID 154616568) has the molecular formula C21H29N5O4 and a molecular weight of 415.49 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] 2-ethyl-2-methylazetidine-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] 2-ethyl-2-methylazetidine-1-carboxylate
PubChem CID154616568
Molecular FormulaC21H29N5O4
Molecular Weight415.49 g/mol
Exact Mass415.22
IUPAC Name[(1R,3S)-3-[3-[[2-(3-methyl-1,2-oxazol-5-yl)acetyl]amino]-1H-pyrazol-5-yl]cyclopentyl] 2-ethyl-2-methylazetidine-1-carboxylate
SMILESCCC1(C)CCN1C(=O)O[C@@H]1CC[C@H](c2cc(NC(=O)Cc3cc(C)no3)n[nH]2)C1
InChIInChI=1S/C21H29N5O4/c1-4-21(3)7-8-26(21)20(28)29-15-6-5-14(10-15)17-12-18(24-23-17)22-19(27)11-16-9-13(2)25-30-16/h9,12,14-15H,4-8,10-11H2,1-3H3,(H2,22,23,24,27)/t14-,15+,21?/m0/s1
InChIKeyNYFNTIDZGAZBKN-ZOMUKPOZSA-N
XLogP3.53
TPSA113.35 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.49
LogP ≤ 53.53
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze [(1R,3S)-3-[3-[[2-(3-methyl-1,2-oxazol-5-yl)acetyl]amino]-1H-pyrazol-5-yl]cyclopentyl] 2-ethyl-2-methylazetidine-1-carboxylate with MolForge

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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] 2-ethyl-2-methylazetidine-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] 2-ethyl-2-methylazetidine-1-carboxylate (CID 154616568) is [(1R,3S)-3-[3-[[2-(3-methyl-1,2-oxazol-5-yl)acetyl]amino]-1H-pyrazol-5-yl]cyclopentyl] 2-ethyl-2-methylazetidine-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] 2-ethyl-2-methylazetidine-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] 2-ethyl-2-methylazetidine-1-carboxylate is CCC1(C)CCN1C(=O)O[C@@H]1CC[C@H](c2cc(NC(=O)Cc3cc(C)no3)n[nH]2)C1.
What is the InChIKey of [(1R,3S)-3-[3-[[2-(3-methyl-1,2-oxazol-5-yl)acetyl]amino]-1H-pyrazol-5-yl]cyclopentyl] 2-ethyl-2-methylazetidine-1-carboxylate?
The InChIKey is NYFNTIDZGAZBKN-ZOMUKPOZSA-N. The full InChI is InChI=1S/C21H29N5O4/c1-4-21(3)7-8-26(21)20(28)29-15-6-5-14(10-15)17-12-18(24-23-17)22-19(27)11-16-9-13(2)25-30-16/h9,12,14-15H,4-8,10-11H2,1-3H3,(H2,22,23,24,27)/t14-,15+,21?/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] 2-ethyl-2-methylazetidine-1-carboxylate?
[(1R,3S)-3-[3-[[2-(3-methyl-1,2-oxazol-5-yl)acetyl]amino]-1H-pyrazol-5-yl]cyclopentyl] 2-ethyl-2-methylazetidine-1-carboxylate has a molecular weight of 415.49 g/mol, XLogP of 3.53, 6 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] 2-ethyl-2-methylazetidine-1-carboxylate is sourced from PubChem (CID 154616568), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).