(3S,6S)-3,4-dimethyl-6-[3-[(2S,5S)-2-methyl-3-oxo-5-(2-oxopropyl)piperazin-1-yl]-2-oxopropyl]piperazin-2-one

C17H28N4O4 — CID 58984324

IUPAC(3S,6S)-3,4-dimethyl-6-[3-[(2S,5S)-2-methyl-3-oxo-5-(2-oxopropyl)piperazin-1-yl]-2-oxopropyl]piperazin-2-one
SMILESCC(=O)C[C@H]1CN(CC(=O)C[C@H]2CN(C)[C@@H](C)C(=O)N2)[C@@H](C)C(=O)N1
InChIInChI=1S/C17H28N4O4/c1-10(22)5-13-8-21(12(3)17(25)18-13)9-15(23)6-14-7-20(4)11(2)16(24)19-14/h11-14H,5-9H2,1-4H3,(H,18,25)(H,19,24)/t11-,12-,13-,14-/m0/s1
InChIKeyUELAOYCUCRFMAG-XUXIUFHCSA-N
MW352.44 g/mol
LogP-1.07
Rot. Bonds6

About (3S,6S)-3,4-dimethyl-6-[3-[(2S,5S)-2-methyl-3-oxo-5-(2-oxopropyl)piperazin-1-yl]-2-oxopropyl]piperazin-2-one

(3S,6S)-3,4-dimethyl-6-[3-[(2S,5S)-2-methyl-3-oxo-5-(2-oxopropyl)piperazin-1-yl]-2-oxopropyl]piperazin-2-one (PubChem CID 58984324) has the molecular formula C17H28N4O4 and a molecular weight of 352.44 g/mol. Its IUPAC name is (3S,6S)-3,4-dimethyl-6-[3-[(2S,5S)-2-methyl-3-oxo-5-(2-oxopropyl)piperazin-1-yl]-2-oxopropyl]piperazin-2-one.

Molecular Properties

Compound Name(3S,6S)-3,4-dimethyl-6-[3-[(2S,5S)-2-methyl-3-oxo-5-(2-oxopropyl)piperazin-1-yl]-2-oxopropyl]piperazin-2-one
PubChem CID58984324
Molecular FormulaC17H28N4O4
Molecular Weight352.44 g/mol
Exact Mass352.21
IUPAC Name(3S,6S)-3,4-dimethyl-6-[3-[(2S,5S)-2-methyl-3-oxo-5-(2-oxopropyl)piperazin-1-yl]-2-oxopropyl]piperazin-2-one
SMILESCC(=O)C[C@H]1CN(CC(=O)C[C@H]2CN(C)[C@@H](C)C(=O)N2)[C@@H](C)C(=O)N1
InChIInChI=1S/C17H28N4O4/c1-10(22)5-13-8-21(12(3)17(25)18-13)9-15(23)6-14-7-20(4)11(2)16(24)19-14/h11-14H,5-9H2,1-4H3,(H,18,25)(H,19,24)/t11-,12-,13-,14-/m0/s1
InChIKeyUELAOYCUCRFMAG-XUXIUFHCSA-N
XLogP-1.07
TPSA98.82 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.44
LogP ≤ 5-1.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of (3S,6S)-3,4-dimethyl-6-[3-[(2S,5S)-2-methyl-3-oxo-5-(2-oxopropyl)piperazin-1-yl]-2-oxopropyl]piperazin-2-one?
The IUPAC name of (3S,6S)-3,4-dimethyl-6-[3-[(2S,5S)-2-methyl-3-oxo-5-(2-oxopropyl)piperazin-1-yl]-2-oxopropyl]piperazin-2-one (CID 58984324) is (3S,6S)-3,4-dimethyl-6-[3-[(2S,5S)-2-methyl-3-oxo-5-(2-oxopropyl)piperazin-1-yl]-2-oxopropyl]piperazin-2-one.
What is the SMILES notation for (3S,6S)-3,4-dimethyl-6-[3-[(2S,5S)-2-methyl-3-oxo-5-(2-oxopropyl)piperazin-1-yl]-2-oxopropyl]piperazin-2-one?
The canonical SMILES for (3S,6S)-3,4-dimethyl-6-[3-[(2S,5S)-2-methyl-3-oxo-5-(2-oxopropyl)piperazin-1-yl]-2-oxopropyl]piperazin-2-one is CC(=O)C[C@H]1CN(CC(=O)C[C@H]2CN(C)[C@@H](C)C(=O)N2)[C@@H](C)C(=O)N1.
What is the InChIKey of (3S,6S)-3,4-dimethyl-6-[3-[(2S,5S)-2-methyl-3-oxo-5-(2-oxopropyl)piperazin-1-yl]-2-oxopropyl]piperazin-2-one?
The InChIKey is UELAOYCUCRFMAG-XUXIUFHCSA-N. The full InChI is InChI=1S/C17H28N4O4/c1-10(22)5-13-8-21(12(3)17(25)18-13)9-15(23)6-14-7-20(4)11(2)16(24)19-14/h11-14H,5-9H2,1-4H3,(H,18,25)(H,19,24)/t11-,12-,13-,14-/m0/s1.
What are the key properties of (3S,6S)-3,4-dimethyl-6-[3-[(2S,5S)-2-methyl-3-oxo-5-(2-oxopropyl)piperazin-1-yl]-2-oxopropyl]piperazin-2-one?
(3S,6S)-3,4-dimethyl-6-[3-[(2S,5S)-2-methyl-3-oxo-5-(2-oxopropyl)piperazin-1-yl]-2-oxopropyl]piperazin-2-one has a molecular weight of 352.44 g/mol, XLogP of -1.07, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,6S)-3,4-dimethyl-6-[3-[(2S,5S)-2-methyl-3-oxo-5-(2-oxopropyl)piperazin-1-yl]-2-oxopropyl]piperazin-2-one is sourced from PubChem (CID 58984324), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).