tert-butyl N-[(2R)-3,3-dimethyl-1-[4-(3-methyl-5-oxo-7H-imidazo[1,5-c]imidazol-6-yl)piperazin-1-yl]-1-oxobutan-2-yl]carbamate

C21H34N6O4 — CID 90728140

IUPACtert-butyl N-[(2R)-3,3-dimethyl-1-[4-(3-methyl-5-oxo-7H-imidazo[1,5-c]imidazol-6-yl)piperazin-1-yl]-1-oxobutan-2-yl]carbamate
SMILESCc1ncc2n1C(=O)N(N1CCN(C(=O)[C@H](NC(=O)OC(C)(C)C)C(C)(C)C)CC1)C2
InChIInChI=1S/C21H34N6O4/c1-14-22-12-15-13-26(19(30)27(14)15)25-10-8-24(9-11-25)17(28)16(20(2,3)4)23-18(29)31-21(5,6)7/h12,16H,8-11,13H2,1-7H3,(H,23,29)/t16-/m0/s1
InChIKeyROXFXKNOWKMBBB-INIZCTEOSA-N
MW434.54 g/mol
LogP1.97
Rot. Bonds3

About tert-butyl N-[(2R)-3,3-dimethyl-1-[4-(3-methyl-5-oxo-7H-imidazo[1,5-c]imidazol-6-yl)piperazin-1-yl]-1-oxobutan-2-yl]carbamate

tert-butyl N-[(2R)-3,3-dimethyl-1-[4-(3-methyl-5-oxo-7H-imidazo[1,5-c]imidazol-6-yl)piperazin-1-yl]-1-oxobutan-2-yl]carbamate (PubChem CID 90728140) has the molecular formula C21H34N6O4 and a molecular weight of 434.54 g/mol. Its IUPAC name is tert-butyl N-[(2R)-3,3-dimethyl-1-[4-(3-methyl-5-oxo-7H-imidazo[1,5-c]imidazol-6-yl)piperazin-1-yl]-1-oxobutan-2-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(2R)-3,3-dimethyl-1-[4-(3-methyl-5-oxo-7H-imidazo[1,5-c]imidazol-6-yl)piperazin-1-yl]-1-oxobutan-2-yl]carbamate
PubChem CID90728140
Molecular FormulaC21H34N6O4
Molecular Weight434.54 g/mol
Exact Mass434.26
IUPAC Nametert-butyl N-[(2R)-3,3-dimethyl-1-[4-(3-methyl-5-oxo-7H-imidazo[1,5-c]imidazol-6-yl)piperazin-1-yl]-1-oxobutan-2-yl]carbamate
SMILESCc1ncc2n1C(=O)N(N1CCN(C(=O)[C@H](NC(=O)OC(C)(C)C)C(C)(C)C)CC1)C2
InChIInChI=1S/C21H34N6O4/c1-14-22-12-15-13-26(19(30)27(14)15)25-10-8-24(9-11-25)17(28)16(20(2,3)4)23-18(29)31-21(5,6)7/h12,16H,8-11,13H2,1-7H3,(H,23,29)/t16-/m0/s1
InChIKeyROXFXKNOWKMBBB-INIZCTEOSA-N
XLogP1.97
TPSA100.01 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.54
LogP ≤ 51.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze tert-butyl N-[(2R)-3,3-dimethyl-1-[4-(3-methyl-5-oxo-7H-imidazo[1,5-c]imidazol-6-yl)piperazin-1-yl]-1-oxobutan-2-yl]carbamate with MolForge

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(2R)-3,3-dimethyl-1-[4-(3-methyl-5-oxo-7H-imidazo[1,5-c]imidazol-6-yl)piperazin-1-yl]-1-oxobutan-2-yl]carbamate?
The IUPAC name of tert-butyl N-[(2R)-3,3-dimethyl-1-[4-(3-methyl-5-oxo-7H-imidazo[1,5-c]imidazol-6-yl)piperazin-1-yl]-1-oxobutan-2-yl]carbamate (CID 90728140) is tert-butyl N-[(2R)-3,3-dimethyl-1-[4-(3-methyl-5-oxo-7H-imidazo[1,5-c]imidazol-6-yl)piperazin-1-yl]-1-oxobutan-2-yl]carbamate.
What is the SMILES notation for tert-butyl N-[(2R)-3,3-dimethyl-1-[4-(3-methyl-5-oxo-7H-imidazo[1,5-c]imidazol-6-yl)piperazin-1-yl]-1-oxobutan-2-yl]carbamate?
The canonical SMILES for tert-butyl N-[(2R)-3,3-dimethyl-1-[4-(3-methyl-5-oxo-7H-imidazo[1,5-c]imidazol-6-yl)piperazin-1-yl]-1-oxobutan-2-yl]carbamate is Cc1ncc2n1C(=O)N(N1CCN(C(=O)[C@H](NC(=O)OC(C)(C)C)C(C)(C)C)CC1)C2.
What is the InChIKey of tert-butyl N-[(2R)-3,3-dimethyl-1-[4-(3-methyl-5-oxo-7H-imidazo[1,5-c]imidazol-6-yl)piperazin-1-yl]-1-oxobutan-2-yl]carbamate?
The InChIKey is ROXFXKNOWKMBBB-INIZCTEOSA-N. The full InChI is InChI=1S/C21H34N6O4/c1-14-22-12-15-13-26(19(30)27(14)15)25-10-8-24(9-11-25)17(28)16(20(2,3)4)23-18(29)31-21(5,6)7/h12,16H,8-11,13H2,1-7H3,(H,23,29)/t16-/m0/s1.
What are the key properties of tert-butyl N-[(2R)-3,3-dimethyl-1-[4-(3-methyl-5-oxo-7H-imidazo[1,5-c]imidazol-6-yl)piperazin-1-yl]-1-oxobutan-2-yl]carbamate?
tert-butyl N-[(2R)-3,3-dimethyl-1-[4-(3-methyl-5-oxo-7H-imidazo[1,5-c]imidazol-6-yl)piperazin-1-yl]-1-oxobutan-2-yl]carbamate has a molecular weight of 434.54 g/mol, XLogP of 1.97, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(2R)-3,3-dimethyl-1-[4-(3-methyl-5-oxo-7H-imidazo[1,5-c]imidazol-6-yl)piperazin-1-yl]-1-oxobutan-2-yl]carbamate is sourced from PubChem (CID 90728140), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).