(3S)-3-methyl-1-[3-(2-oxopyrrolidin-1-yl)propyl]-4-[(3-propan-2-yl-1,2-oxazol-5-yl)methyl]piperazine-2,5-dione

C19H28N4O4 — CID 165418936

IUPAC(3S)-3-methyl-1-[3-(2-oxopyrrolidin-1-yl)propyl]-4-[(3-propan-2-yl-1,2-oxazol-5-yl)methyl]piperazine-2,5-dione
SMILESCC(C)c1cc(CN2C(=O)CN(CCCN3CCCC3=O)C(=O)[C@@H]2C)on1
InChIInChI=1S/C19H28N4O4/c1-13(2)16-10-15(27-20-16)11-23-14(3)19(26)22(12-18(23)25)9-5-8-21-7-4-6-17(21)24/h10,13-14H,4-9,11-12H2,1-3H3/t14-/m0/s1
InChIKeyPMMLDTOJVLTSPJ-AWEZNQCLSA-N
MW376.46 g/mol
LogP1.37
Rot. Bonds7

About (3S)-3-methyl-1-[3-(2-oxopyrrolidin-1-yl)propyl]-4-[(3-propan-2-yl-1,2-oxazol-5-yl)methyl]piperazine-2,5-dione

(3S)-3-methyl-1-[3-(2-oxopyrrolidin-1-yl)propyl]-4-[(3-propan-2-yl-1,2-oxazol-5-yl)methyl]piperazine-2,5-dione (PubChem CID 165418936) has the molecular formula C19H28N4O4 and a molecular weight of 376.46 g/mol. Its IUPAC name is (3S)-3-methyl-1-[3-(2-oxopyrrolidin-1-yl)propyl]-4-[(3-propan-2-yl-1,2-oxazol-5-yl)methyl]piperazine-2,5-dione.

Molecular Properties

Compound Name(3S)-3-methyl-1-[3-(2-oxopyrrolidin-1-yl)propyl]-4-[(3-propan-2-yl-1,2-oxazol-5-yl)methyl]piperazine-2,5-dione
PubChem CID165418936
Molecular FormulaC19H28N4O4
Molecular Weight376.46 g/mol
Exact Mass376.21
IUPAC Name(3S)-3-methyl-1-[3-(2-oxopyrrolidin-1-yl)propyl]-4-[(3-propan-2-yl-1,2-oxazol-5-yl)methyl]piperazine-2,5-dione
SMILESCC(C)c1cc(CN2C(=O)CN(CCCN3CCCC3=O)C(=O)[C@@H]2C)on1
InChIInChI=1S/C19H28N4O4/c1-13(2)16-10-15(27-20-16)11-23-14(3)19(26)22(12-18(23)25)9-5-8-21-7-4-6-17(21)24/h10,13-14H,4-9,11-12H2,1-3H3/t14-/m0/s1
InChIKeyPMMLDTOJVLTSPJ-AWEZNQCLSA-N
XLogP1.37
TPSA86.96 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.46
LogP ≤ 51.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (3S)-3-methyl-1-[3-(2-oxopyrrolidin-1-yl)propyl]-4-[(3-propan-2-yl-1,2-oxazol-5-yl)methyl]piperazine-2,5-dione?
The IUPAC name of (3S)-3-methyl-1-[3-(2-oxopyrrolidin-1-yl)propyl]-4-[(3-propan-2-yl-1,2-oxazol-5-yl)methyl]piperazine-2,5-dione (CID 165418936) is (3S)-3-methyl-1-[3-(2-oxopyrrolidin-1-yl)propyl]-4-[(3-propan-2-yl-1,2-oxazol-5-yl)methyl]piperazine-2,5-dione.
What is the SMILES notation for (3S)-3-methyl-1-[3-(2-oxopyrrolidin-1-yl)propyl]-4-[(3-propan-2-yl-1,2-oxazol-5-yl)methyl]piperazine-2,5-dione?
The canonical SMILES for (3S)-3-methyl-1-[3-(2-oxopyrrolidin-1-yl)propyl]-4-[(3-propan-2-yl-1,2-oxazol-5-yl)methyl]piperazine-2,5-dione is CC(C)c1cc(CN2C(=O)CN(CCCN3CCCC3=O)C(=O)[C@@H]2C)on1.
What is the InChIKey of (3S)-3-methyl-1-[3-(2-oxopyrrolidin-1-yl)propyl]-4-[(3-propan-2-yl-1,2-oxazol-5-yl)methyl]piperazine-2,5-dione?
The InChIKey is PMMLDTOJVLTSPJ-AWEZNQCLSA-N. The full InChI is InChI=1S/C19H28N4O4/c1-13(2)16-10-15(27-20-16)11-23-14(3)19(26)22(12-18(23)25)9-5-8-21-7-4-6-17(21)24/h10,13-14H,4-9,11-12H2,1-3H3/t14-/m0/s1.
What are the key properties of (3S)-3-methyl-1-[3-(2-oxopyrrolidin-1-yl)propyl]-4-[(3-propan-2-yl-1,2-oxazol-5-yl)methyl]piperazine-2,5-dione?
(3S)-3-methyl-1-[3-(2-oxopyrrolidin-1-yl)propyl]-4-[(3-propan-2-yl-1,2-oxazol-5-yl)methyl]piperazine-2,5-dione has a molecular weight of 376.46 g/mol, XLogP of 1.37, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-methyl-1-[3-(2-oxopyrrolidin-1-yl)propyl]-4-[(3-propan-2-yl-1,2-oxazol-5-yl)methyl]piperazine-2,5-dione is sourced from PubChem (CID 165418936), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).