tert-butyl (3R)-4-(cyclohexylcarbamoyl)-3-[(3-imidazol-1-yl-3-methylbutyl)carbamoyl]piperazine-1-carboxylate

C25H42N6O4 — CID 154532059

IUPACtert-butyl (3R)-4-(cyclohexylcarbamoyl)-3-[(3-imidazol-1-yl-3-methylbutyl)carbamoyl]piperazine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCN(C(=O)NC2CCCCC2)[C@@H](C(=O)NCCC(C)(C)n2ccnc2)C1
InChIInChI=1S/C25H42N6O4/c1-24(2,3)35-23(34)29-15-16-31(22(33)28-19-9-7-6-8-10-19)20(17-29)21(32)27-12-11-25(4,5)30-14-13-26-18-30/h13-14,18-20H,6-12,15-17H2,1-5H3,(H,27,32)(H,28,33)/t20-/m1/s1
InChIKeyOKHNJCXEGXNIQU-HXUWFJFHSA-N
MW490.65 g/mol
LogP3.09
Rot. Bonds6

About tert-butyl (3R)-4-(cyclohexylcarbamoyl)-3-[(3-imidazol-1-yl-3-methylbutyl)carbamoyl]piperazine-1-carboxylate

tert-butyl (3R)-4-(cyclohexylcarbamoyl)-3-[(3-imidazol-1-yl-3-methylbutyl)carbamoyl]piperazine-1-carboxylate (PubChem CID 154532059) has the molecular formula C25H42N6O4 and a molecular weight of 490.65 g/mol. Its IUPAC name is tert-butyl (3R)-4-(cyclohexylcarbamoyl)-3-[(3-imidazol-1-yl-3-methylbutyl)carbamoyl]piperazine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (3R)-4-(cyclohexylcarbamoyl)-3-[(3-imidazol-1-yl-3-methylbutyl)carbamoyl]piperazine-1-carboxylate
PubChem CID154532059
Molecular FormulaC25H42N6O4
Molecular Weight490.65 g/mol
Exact Mass490.33
IUPAC Nametert-butyl (3R)-4-(cyclohexylcarbamoyl)-3-[(3-imidazol-1-yl-3-methylbutyl)carbamoyl]piperazine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCN(C(=O)NC2CCCCC2)[C@@H](C(=O)NCCC(C)(C)n2ccnc2)C1
InChIInChI=1S/C25H42N6O4/c1-24(2,3)35-23(34)29-15-16-31(22(33)28-19-9-7-6-8-10-19)20(17-29)21(32)27-12-11-25(4,5)30-14-13-26-18-30/h13-14,18-20H,6-12,15-17H2,1-5H3,(H,27,32)(H,28,33)/t20-/m1/s1
InChIKeyOKHNJCXEGXNIQU-HXUWFJFHSA-N
XLogP3.09
TPSA108.80 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500490.65
LogP ≤ 53.09
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze tert-butyl (3R)-4-(cyclohexylcarbamoyl)-3-[(3-imidazol-1-yl-3-methylbutyl)carbamoyl]piperazine-1-carboxylate with MolForge

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Related Compounds

(2R)-1-N-cyclohexyl-2-N-(3-imidazol-1-ylpropyl)-4-(2,2,2-trifluoroacetyl)piperazine-1,2-dicarboxamide
CID 59110144
tert-butyl 4-[(2S)-6-bromo-13-chloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-yl]-3-[(3-imidazol-1-yl-3-methylbutyl)carbamoyl]piperazine-1-carboxylate
CID 71167961
tert-butyl (3R)-4-(6-bromo-13-chloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-yl)-3-[(3-imidazol-1-yl-3-methylbutyl)carbamoyl]piperazine-1-carboxylate
CID 71176342
tert-butyl (3S)-3-(imidazole-1-carbonylamino)piperidine-1-carboxylate
CID 57462892
ditert-butyl (2R)-2-(methoxymethylcarbamoyl)piperazine-1,4-dicarboxylate
CID 90099640
tert-butyl 3-[(1-methylimidazol-2-yl)amino]pyrrolidine-1-carboxylate
CID 177305921
tert-butyl 3-(3-methylbutylcarbamoyl)piperidine-1-carboxylate
CID 43176192
tert-butyl 3-(pyridin-4-ylmethylcarbamoyl)piperidine-1-carboxylate
CID 51253317
tert-butyl 3-[(4-methyl-3-pyridinyl)amino]piperidine-1-carboxylate
CID 63329515
tert-butyl (3S)-3-(pyrimidin-2-ylamino)pyrrolidine-1-carboxylate
CID 71301820
tert-butyl 4-(cyclopentylmethylcarbamoyl)piperazine-1-carboxylate
CID 108902696
tert-butyl 3-(pentylcarbamoyl)piperidine-1-carboxylate
CID 43176190

Frequently Asked Questions

What is the IUPAC name of tert-butyl (3R)-4-(cyclohexylcarbamoyl)-3-[(3-imidazol-1-yl-3-methylbutyl)carbamoyl]piperazine-1-carboxylate?
The IUPAC name of tert-butyl (3R)-4-(cyclohexylcarbamoyl)-3-[(3-imidazol-1-yl-3-methylbutyl)carbamoyl]piperazine-1-carboxylate (CID 154532059) is tert-butyl (3R)-4-(cyclohexylcarbamoyl)-3-[(3-imidazol-1-yl-3-methylbutyl)carbamoyl]piperazine-1-carboxylate.
What is the SMILES notation for tert-butyl (3R)-4-(cyclohexylcarbamoyl)-3-[(3-imidazol-1-yl-3-methylbutyl)carbamoyl]piperazine-1-carboxylate?
The canonical SMILES for tert-butyl (3R)-4-(cyclohexylcarbamoyl)-3-[(3-imidazol-1-yl-3-methylbutyl)carbamoyl]piperazine-1-carboxylate is CC(C)(C)OC(=O)N1CCN(C(=O)NC2CCCCC2)[C@@H](C(=O)NCCC(C)(C)n2ccnc2)C1.
What is the InChIKey of tert-butyl (3R)-4-(cyclohexylcarbamoyl)-3-[(3-imidazol-1-yl-3-methylbutyl)carbamoyl]piperazine-1-carboxylate?
The InChIKey is OKHNJCXEGXNIQU-HXUWFJFHSA-N. The full InChI is InChI=1S/C25H42N6O4/c1-24(2,3)35-23(34)29-15-16-31(22(33)28-19-9-7-6-8-10-19)20(17-29)21(32)27-12-11-25(4,5)30-14-13-26-18-30/h13-14,18-20H,6-12,15-17H2,1-5H3,(H,27,32)(H,28,33)/t20-/m1/s1.
What are the key properties of tert-butyl (3R)-4-(cyclohexylcarbamoyl)-3-[(3-imidazol-1-yl-3-methylbutyl)carbamoyl]piperazine-1-carboxylate?
tert-butyl (3R)-4-(cyclohexylcarbamoyl)-3-[(3-imidazol-1-yl-3-methylbutyl)carbamoyl]piperazine-1-carboxylate has a molecular weight of 490.65 g/mol, XLogP of 3.09, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (3R)-4-(cyclohexylcarbamoyl)-3-[(3-imidazol-1-yl-3-methylbutyl)carbamoyl]piperazine-1-carboxylate is sourced from PubChem (CID 154532059), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).