tert-butyl 4-[2-[(3S)-3-[(1R)-1-hydroxyethyl]-4-methyl-2,5-dioxopiperazin-1-yl]acetyl]piperazine-1-carboxylate

C18H30N4O6 — CID 46855506

IUPACtert-butyl 4-[2-[(3S)-3-[(1R)-1-hydroxyethyl]-4-methyl-2,5-dioxopiperazin-1-yl]acetyl]piperazine-1-carboxylate
SMILESC[C@@H](O)[C@H]1C(=O)N(CC(=O)N2CCN(C(=O)OC(C)(C)C)CC2)CC(=O)N1C
InChIInChI=1S/C18H30N4O6/c1-12(23)15-16(26)22(10-13(24)19(15)5)11-14(25)20-6-8-21(9-7-20)17(27)28-18(2,3)4/h12,15,23H,6-11H2,1-5H3/t12-,15+/m1/s1
InChIKeyUXZKBPXGALASFM-DOMZBBRYSA-N
MW398.46 g/mol
LogP-0.88
Rot. Bonds3

About tert-butyl 4-[2-[(3S)-3-[(1R)-1-hydroxyethyl]-4-methyl-2,5-dioxopiperazin-1-yl]acetyl]piperazine-1-carboxylate

tert-butyl 4-[2-[(3S)-3-[(1R)-1-hydroxyethyl]-4-methyl-2,5-dioxopiperazin-1-yl]acetyl]piperazine-1-carboxylate (PubChem CID 46855506) has the molecular formula C18H30N4O6 and a molecular weight of 398.46 g/mol. Its IUPAC name is tert-butyl 4-[2-[(3S)-3-[(1R)-1-hydroxyethyl]-4-methyl-2,5-dioxopiperazin-1-yl]acetyl]piperazine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[2-[(3S)-3-[(1R)-1-hydroxyethyl]-4-methyl-2,5-dioxopiperazin-1-yl]acetyl]piperazine-1-carboxylate
PubChem CID46855506
Molecular FormulaC18H30N4O6
Molecular Weight398.46 g/mol
Exact Mass398.22
IUPAC Nametert-butyl 4-[2-[(3S)-3-[(1R)-1-hydroxyethyl]-4-methyl-2,5-dioxopiperazin-1-yl]acetyl]piperazine-1-carboxylate
SMILESC[C@@H](O)[C@H]1C(=O)N(CC(=O)N2CCN(C(=O)OC(C)(C)C)CC2)CC(=O)N1C
InChIInChI=1S/C18H30N4O6/c1-12(23)15-16(26)22(10-13(24)19(15)5)11-14(25)20-6-8-21(9-7-20)17(27)28-18(2,3)4/h12,15,23H,6-11H2,1-5H3/t12-,15+/m1/s1
InChIKeyUXZKBPXGALASFM-DOMZBBRYSA-N
XLogP-0.88
TPSA110.70 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.46
LogP ≤ 5-0.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[2-[(3S)-3-[(1R)-1-hydroxyethyl]-4-methyl-2,5-dioxopiperazin-1-yl]acetyl]piperazine-1-carboxylate?
The IUPAC name of tert-butyl 4-[2-[(3S)-3-[(1R)-1-hydroxyethyl]-4-methyl-2,5-dioxopiperazin-1-yl]acetyl]piperazine-1-carboxylate (CID 46855506) is tert-butyl 4-[2-[(3S)-3-[(1R)-1-hydroxyethyl]-4-methyl-2,5-dioxopiperazin-1-yl]acetyl]piperazine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[2-[(3S)-3-[(1R)-1-hydroxyethyl]-4-methyl-2,5-dioxopiperazin-1-yl]acetyl]piperazine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[2-[(3S)-3-[(1R)-1-hydroxyethyl]-4-methyl-2,5-dioxopiperazin-1-yl]acetyl]piperazine-1-carboxylate is C[C@@H](O)[C@H]1C(=O)N(CC(=O)N2CCN(C(=O)OC(C)(C)C)CC2)CC(=O)N1C.
What is the InChIKey of tert-butyl 4-[2-[(3S)-3-[(1R)-1-hydroxyethyl]-4-methyl-2,5-dioxopiperazin-1-yl]acetyl]piperazine-1-carboxylate?
The InChIKey is UXZKBPXGALASFM-DOMZBBRYSA-N. The full InChI is InChI=1S/C18H30N4O6/c1-12(23)15-16(26)22(10-13(24)19(15)5)11-14(25)20-6-8-21(9-7-20)17(27)28-18(2,3)4/h12,15,23H,6-11H2,1-5H3/t12-,15+/m1/s1.
What are the key properties of tert-butyl 4-[2-[(3S)-3-[(1R)-1-hydroxyethyl]-4-methyl-2,5-dioxopiperazin-1-yl]acetyl]piperazine-1-carboxylate?
tert-butyl 4-[2-[(3S)-3-[(1R)-1-hydroxyethyl]-4-methyl-2,5-dioxopiperazin-1-yl]acetyl]piperazine-1-carboxylate has a molecular weight of 398.46 g/mol, XLogP of -0.88, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[2-[(3S)-3-[(1R)-1-hydroxyethyl]-4-methyl-2,5-dioxopiperazin-1-yl]acetyl]piperazine-1-carboxylate is sourced from PubChem (CID 46855506), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).