tert-butyl N-[2-[[3,6-bis(cyclohexylamino)-5-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethylcarbamoyl]pyrazine-2-carbonyl]amino]ethyl]carbamate

C32H54N8O6 — CID 59146546

IUPACtert-butyl N-[2-[[3,6-bis(cyclohexylamino)-5-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethylcarbamoyl]pyrazine-2-carbonyl]amino]ethyl]carbamate
SMILESCC(C)(C)OC(=O)NCCNC(=O)c1nc(NC2CCCCC2)c(C(=O)NCCNC(=O)OC(C)(C)C)nc1NC1CCCCC1
InChIInChI=1S/C32H54N8O6/c1-31(2,3)45-29(43)35-19-17-33-27(41)23-25(37-21-13-9-7-10-14-21)40-24(26(39-23)38-22-15-11-8-12-16-22)28(42)34-18-20-36-30(44)46-32(4,5)6/h21-22H,7-20H2,1-6H3,(H,33,41)(H,34,42)(H,35,43)(H,36,44)(H,38,39)(H,37,40)
InChIKeyVOBAAMGAWIVSAH-UHFFFAOYSA-N
MW646.83 g/mol
LogP4.47
Rot. Bonds12

About tert-butyl N-[2-[[3,6-bis(cyclohexylamino)-5-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethylcarbamoyl]pyrazine-2-carbonyl]amino]ethyl]carbamate

tert-butyl N-[2-[[3,6-bis(cyclohexylamino)-5-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethylcarbamoyl]pyrazine-2-carbonyl]amino]ethyl]carbamate (PubChem CID 59146546) has the molecular formula C32H54N8O6 and a molecular weight of 646.83 g/mol. Its IUPAC name is tert-butyl N-[2-[[3,6-bis(cyclohexylamino)-5-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethylcarbamoyl]pyrazine-2-carbonyl]amino]ethyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[2-[[3,6-bis(cyclohexylamino)-5-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethylcarbamoyl]pyrazine-2-carbonyl]amino]ethyl]carbamate
PubChem CID59146546
Molecular FormulaC32H54N8O6
Molecular Weight646.83 g/mol
Exact Mass646.42
IUPAC Nametert-butyl N-[2-[[3,6-bis(cyclohexylamino)-5-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethylcarbamoyl]pyrazine-2-carbonyl]amino]ethyl]carbamate
SMILESCC(C)(C)OC(=O)NCCNC(=O)c1nc(NC2CCCCC2)c(C(=O)NCCNC(=O)OC(C)(C)C)nc1NC1CCCCC1
InChIInChI=1S/C32H54N8O6/c1-31(2,3)45-29(43)35-19-17-33-27(41)23-25(37-21-13-9-7-10-14-21)40-24(26(39-23)38-22-15-11-8-12-16-22)28(42)34-18-20-36-30(44)46-32(4,5)6/h21-22H,7-20H2,1-6H3,(H,33,41)(H,34,42)(H,35,43)(H,36,44)(H,38,39)(H,37,40)
InChIKeyVOBAAMGAWIVSAH-UHFFFAOYSA-N
XLogP4.47
TPSA184.70 Ų
H-Bond Donors6
H-Bond Acceptors10
Rotatable Bonds12
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500646.83
LogP ≤ 54.47
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze tert-butyl N-[2-[[3,6-bis(cyclohexylamino)-5-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethylcarbamoyl]pyrazine-2-carbonyl]amino]ethyl]carbamate with MolForge

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Related Compounds

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tert-butyl N-[(3S)-3-cyclohexyl-3-hydroxypropyl]carbamate
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tert-butyl N-[2-[[2-(trifluoromethyl)cyclohexyl]amino]ethyl]carbamate
CID 115607086
N-cyclohexylcyclohexanamine;4-[(2-methylpropan-2-yl)oxycarbonylamino]butanoic acid
CID 131863507
tert-butyl N-[4-(cyclobutylamino)butyl]carbamate
CID 130986034
tert-butyl N-[2-[(4-cyclopentylpyrimidin-2-yl)amino]ethyl]carbamate
CID 103278680
tert-butyl N-[[3-(cycloheptylamino)phenyl]methyl]carbamate
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tert-butyl N-[2-[[3,6-diamino-5-(propylcarbamoyl)pyrazine-2-carbonyl]amino]ethyl]carbamate
CID 70923387
tert-butyl N-[2-(cycloheptylamino)propyl]carbamate
CID 103387396

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[2-[[3,6-bis(cyclohexylamino)-5-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethylcarbamoyl]pyrazine-2-carbonyl]amino]ethyl]carbamate?
The IUPAC name of tert-butyl N-[2-[[3,6-bis(cyclohexylamino)-5-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethylcarbamoyl]pyrazine-2-carbonyl]amino]ethyl]carbamate (CID 59146546) is tert-butyl N-[2-[[3,6-bis(cyclohexylamino)-5-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethylcarbamoyl]pyrazine-2-carbonyl]amino]ethyl]carbamate.
What is the SMILES notation for tert-butyl N-[2-[[3,6-bis(cyclohexylamino)-5-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethylcarbamoyl]pyrazine-2-carbonyl]amino]ethyl]carbamate?
The canonical SMILES for tert-butyl N-[2-[[3,6-bis(cyclohexylamino)-5-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethylcarbamoyl]pyrazine-2-carbonyl]amino]ethyl]carbamate is CC(C)(C)OC(=O)NCCNC(=O)c1nc(NC2CCCCC2)c(C(=O)NCCNC(=O)OC(C)(C)C)nc1NC1CCCCC1.
What is the InChIKey of tert-butyl N-[2-[[3,6-bis(cyclohexylamino)-5-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethylcarbamoyl]pyrazine-2-carbonyl]amino]ethyl]carbamate?
The InChIKey is VOBAAMGAWIVSAH-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H54N8O6/c1-31(2,3)45-29(43)35-19-17-33-27(41)23-25(37-21-13-9-7-10-14-21)40-24(26(39-23)38-22-15-11-8-12-16-22)28(42)34-18-20-36-30(44)46-32(4,5)6/h21-22H,7-20H2,1-6H3,(H,33,41)(H,34,42)(H,35,43)(H,36,44)(H,38,39)(H,37,40).
What are the key properties of tert-butyl N-[2-[[3,6-bis(cyclohexylamino)-5-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethylcarbamoyl]pyrazine-2-carbonyl]amino]ethyl]carbamate?
tert-butyl N-[2-[[3,6-bis(cyclohexylamino)-5-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethylcarbamoyl]pyrazine-2-carbonyl]amino]ethyl]carbamate has a molecular weight of 646.83 g/mol, XLogP of 4.47, 12 rotatable bonds, 6 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[2-[[3,6-bis(cyclohexylamino)-5-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethylcarbamoyl]pyrazine-2-carbonyl]amino]ethyl]carbamate is sourced from PubChem (CID 59146546), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).