tert-butyl (2S)-4-[[1-(2,4-dioxo-1,3-diazinan-1-yl)-3-methyl-2-oxobenzimidazol-5-yl]methyl]-2-methylpiperazine-1-carboxylate

C23H32N6O5 — CID 176736487

IUPACtert-butyl (2S)-4-[[1-(2,4-dioxo-1,3-diazinan-1-yl)-3-methyl-2-oxobenzimidazol-5-yl]methyl]-2-methylpiperazine-1-carboxylate
SMILESC[C@H]1CN(Cc2ccc3c(c2)n(C)c(=O)n3N2CCC(=O)NC2=O)CCN1C(=O)OC(C)(C)C
InChIInChI=1S/C23H32N6O5/c1-15-13-26(10-11-27(15)22(33)34-23(2,3)4)14-16-6-7-17-18(12-16)25(5)21(32)29(17)28-9-8-19(30)24-20(28)31/h6-7,12,15H,8-11,13-14H2,1-5H3,(H,24,30,31)/t15-/m0/s1
InChIKeyZHIPZNLAIPUTMA-HNNXBMFYSA-N
MW472.55 g/mol
LogP1.36
Rot. Bonds3

About tert-butyl (2S)-4-[[1-(2,4-dioxo-1,3-diazinan-1-yl)-3-methyl-2-oxobenzimidazol-5-yl]methyl]-2-methylpiperazine-1-carboxylate

tert-butyl (2S)-4-[[1-(2,4-dioxo-1,3-diazinan-1-yl)-3-methyl-2-oxobenzimidazol-5-yl]methyl]-2-methylpiperazine-1-carboxylate (PubChem CID 176736487) has the molecular formula C23H32N6O5 and a molecular weight of 472.55 g/mol. Its IUPAC name is tert-butyl (2S)-4-[[1-(2,4-dioxo-1,3-diazinan-1-yl)-3-methyl-2-oxobenzimidazol-5-yl]methyl]-2-methylpiperazine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (2S)-4-[[1-(2,4-dioxo-1,3-diazinan-1-yl)-3-methyl-2-oxobenzimidazol-5-yl]methyl]-2-methylpiperazine-1-carboxylate
PubChem CID176736487
Molecular FormulaC23H32N6O5
Molecular Weight472.55 g/mol
Exact Mass472.24
IUPAC Nametert-butyl (2S)-4-[[1-(2,4-dioxo-1,3-diazinan-1-yl)-3-methyl-2-oxobenzimidazol-5-yl]methyl]-2-methylpiperazine-1-carboxylate
SMILESC[C@H]1CN(Cc2ccc3c(c2)n(C)c(=O)n3N2CCC(=O)NC2=O)CCN1C(=O)OC(C)(C)C
InChIInChI=1S/C23H32N6O5/c1-15-13-26(10-11-27(15)22(33)34-23(2,3)4)14-16-6-7-17-18(12-16)25(5)21(32)29(17)28-9-8-19(30)24-20(28)31/h6-7,12,15H,8-11,13-14H2,1-5H3,(H,24,30,31)/t15-/m0/s1
InChIKeyZHIPZNLAIPUTMA-HNNXBMFYSA-N
XLogP1.36
TPSA109.12 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500472.55
LogP ≤ 51.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of tert-butyl (2S)-4-[[1-(2,4-dioxo-1,3-diazinan-1-yl)-3-methyl-2-oxobenzimidazol-5-yl]methyl]-2-methylpiperazine-1-carboxylate?
The IUPAC name of tert-butyl (2S)-4-[[1-(2,4-dioxo-1,3-diazinan-1-yl)-3-methyl-2-oxobenzimidazol-5-yl]methyl]-2-methylpiperazine-1-carboxylate (CID 176736487) is tert-butyl (2S)-4-[[1-(2,4-dioxo-1,3-diazinan-1-yl)-3-methyl-2-oxobenzimidazol-5-yl]methyl]-2-methylpiperazine-1-carboxylate.
What is the SMILES notation for tert-butyl (2S)-4-[[1-(2,4-dioxo-1,3-diazinan-1-yl)-3-methyl-2-oxobenzimidazol-5-yl]methyl]-2-methylpiperazine-1-carboxylate?
The canonical SMILES for tert-butyl (2S)-4-[[1-(2,4-dioxo-1,3-diazinan-1-yl)-3-methyl-2-oxobenzimidazol-5-yl]methyl]-2-methylpiperazine-1-carboxylate is C[C@H]1CN(Cc2ccc3c(c2)n(C)c(=O)n3N2CCC(=O)NC2=O)CCN1C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl (2S)-4-[[1-(2,4-dioxo-1,3-diazinan-1-yl)-3-methyl-2-oxobenzimidazol-5-yl]methyl]-2-methylpiperazine-1-carboxylate?
The InChIKey is ZHIPZNLAIPUTMA-HNNXBMFYSA-N. The full InChI is InChI=1S/C23H32N6O5/c1-15-13-26(10-11-27(15)22(33)34-23(2,3)4)14-16-6-7-17-18(12-16)25(5)21(32)29(17)28-9-8-19(30)24-20(28)31/h6-7,12,15H,8-11,13-14H2,1-5H3,(H,24,30,31)/t15-/m0/s1.
What are the key properties of tert-butyl (2S)-4-[[1-(2,4-dioxo-1,3-diazinan-1-yl)-3-methyl-2-oxobenzimidazol-5-yl]methyl]-2-methylpiperazine-1-carboxylate?
tert-butyl (2S)-4-[[1-(2,4-dioxo-1,3-diazinan-1-yl)-3-methyl-2-oxobenzimidazol-5-yl]methyl]-2-methylpiperazine-1-carboxylate has a molecular weight of 472.55 g/mol, XLogP of 1.36, 3 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2S)-4-[[1-(2,4-dioxo-1,3-diazinan-1-yl)-3-methyl-2-oxobenzimidazol-5-yl]methyl]-2-methylpiperazine-1-carboxylate is sourced from PubChem (CID 176736487), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).