tert-butyl N-[1-[8-(2-methylbutyl)-2-phenyl-6,8-dihydro-5H-imidazo[1,2-a]pyrazin-7-yl]-3-(methyldisulfanyl)-1-oxopropan-2-yl]carbamate;tert-butyl N-[2-oxo-2-(2-phenyl-6,8-dihydro-5H-imidazo[1,2-a]pyrazin-7-yl)ethyl]carbamate;ethane;methylcyclohexane;propane

C57H90N8O6S2 — CID 142980299

IUPACtert-butyl N-[1-[8-(2-methylbutyl)-2-phenyl-6,8-dihydro-5H-imidazo[1,2-a]pyrazin-7-yl]-3-(methyldisulfanyl)-1-oxopropan-2-yl]carbamate;tert-butyl N-[2-oxo-2-(2-phenyl-6,8-dihydro-5H-imidazo[1,2-a]pyrazin-7-yl)ethyl]carbamate;ethane;methylcyclohexane;propane
SMILESCC.CC(C)(C)OC(=O)NCC(=O)N1CCn2cc(-c3ccccc3)nc2C1.CC1CCCCC1.CCC.CCC(C)CC1c2nc(-c3ccccc3)cn2CCN1C(=O)C(CSSC)NC(=O)OC(C)(C)C
InChIInChI=1S/C26H38N4O3S2.C19H24N4O3.C7H14.C3H8.C2H6/c1-7-18(2)15-22-23-27-20(19-11-9-8-10-12-19)16-29(23)13-14-30(22)24(31)21(17-35-34-6)28-25(32)33-26(3,4)5;1-19(2,3)26-18(25)20-11-17(24)23-10-9-22-12-15(21-16(22)13-23)14-7-5-4-6-8-14;1-7-5-3-2-4-6-7;1-3-2;1-2/h8-12,16,18,21-22H,7,13-15,17H2,1-6H3,(H,28,32);4-8,12H,9-11,13H2,1-3H3,(H,20,25);7H,2-6H2,1H3;3H2,1-2H3;1-2H3
InChIKeyRKYPSUMBIZXQAC-UHFFFAOYSA-N
MW1047.53 g/mol
LogP13.22
Rot. Bonds12

About tert-butyl N-[1-[8-(2-methylbutyl)-2-phenyl-6,8-dihydro-5H-imidazo[1,2-a]pyrazin-7-yl]-3-(methyldisulfanyl)-1-oxopropan-2-yl]carbamate;tert-butyl N-[2-oxo-2-(2-phenyl-6,8-dihydro-5H-imidazo[1,2-a]pyrazin-7-yl)ethyl]carbamate;ethane;methylcyclohexane;propane

tert-butyl N-[1-[8-(2-methylbutyl)-2-phenyl-6,8-dihydro-5H-imidazo[1,2-a]pyrazin-7-yl]-3-(methyldisulfanyl)-1-oxopropan-2-yl]carbamate;tert-butyl N-[2-oxo-2-(2-phenyl-6,8-dihydro-5H-imidazo[1,2-a]pyrazin-7-yl)ethyl]carbamate;ethane;methylcyclohexane;propane (PubChem CID 142980299) has the molecular formula C57H90N8O6S2 and a molecular weight of 1047.53 g/mol. Its IUPAC name is tert-butyl N-[1-[8-(2-methylbutyl)-2-phenyl-6,8-dihydro-5H-imidazo[1,2-a]pyrazin-7-yl]-3-(methyldisulfanyl)-1-oxopropan-2-yl]carbamate;tert-butyl N-[2-oxo-2-(2-phenyl-6,8-dihydro-5H-imidazo[1,2-a]pyrazin-7-yl)ethyl]carbamate;ethane;methylcyclohexane;propane.

Molecular Properties

Compound Nametert-butyl N-[1-[8-(2-methylbutyl)-2-phenyl-6,8-dihydro-5H-imidazo[1,2-a]pyrazin-7-yl]-3-(methyldisulfanyl)-1-oxopropan-2-yl]carbamate;tert-butyl N-[2-oxo-2-(2-phenyl-6,8-dihydro-5H-imidazo[1,2-a]pyrazin-7-yl)ethyl]carbamate;ethane;methylcyclohexane;propane
PubChem CID142980299
Molecular FormulaC57H90N8O6S2
Molecular Weight1047.53 g/mol
Exact Mass1046.64
IUPAC Nametert-butyl N-[1-[8-(2-methylbutyl)-2-phenyl-6,8-dihydro-5H-imidazo[1,2-a]pyrazin-7-yl]-3-(methyldisulfanyl)-1-oxopropan-2-yl]carbamate;tert-butyl N-[2-oxo-2-(2-phenyl-6,8-dihydro-5H-imidazo[1,2-a]pyrazin-7-yl)ethyl]carbamate;ethane;methylcyclohexane;propane
SMILESCC.CC(C)(C)OC(=O)NCC(=O)N1CCn2cc(-c3ccccc3)nc2C1.CC1CCCCC1.CCC.CCC(C)CC1c2nc(-c3ccccc3)cn2CCN1C(=O)C(CSSC)NC(=O)OC(C)(C)C
InChIInChI=1S/C26H38N4O3S2.C19H24N4O3.C7H14.C3H8.C2H6/c1-7-18(2)15-22-23-27-20(19-11-9-8-10-12-19)16-29(23)13-14-30(22)24(31)21(17-35-34-6)28-25(32)33-26(3,4)5;1-19(2,3)26-18(25)20-11-17(24)23-10-9-22-12-15(21-16(22)13-23)14-7-5-4-6-8-14;1-7-5-3-2-4-6-7;1-3-2;1-2/h8-12,16,18,21-22H,7,13-15,17H2,1-6H3,(H,28,32);4-8,12H,9-11,13H2,1-3H3,(H,20,25);7H,2-6H2,1H3;3H2,1-2H3;1-2H3
InChIKeyRKYPSUMBIZXQAC-UHFFFAOYSA-N
XLogP13.22
TPSA152.92 Ų
H-Bond Donors2
H-Bond Acceptors12
Rotatable Bonds12
Heavy Atoms73
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001047.53
LogP ≤ 513.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

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

Analyze tert-butyl N-[1-[8-(2-methylbutyl)-2-phenyl-6,8-dihydro-5H-imidazo[1,2-a]pyrazin-7-yl]-3-(methyldisulfanyl)-1-oxopropan-2-yl]carbamate;tert-butyl N-[2-oxo-2-(2-phenyl-6,8-dihydro-5H-imidazo[1,2-a]pyrazin-7-yl)ethyl]carbamate;ethane;methylcyclohexane;propane with MolForge

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[1-[8-(2-methylbutyl)-2-phenyl-6,8-dihydro-5H-imidazo[1,2-a]pyrazin-7-yl]-3-(methyldisulfanyl)-1-oxopropan-2-yl]carbamate;tert-butyl N-[2-oxo-2-(2-phenyl-6,8-dihydro-5H-imidazo[1,2-a]pyrazin-7-yl)ethyl]carbamate;ethane;methylcyclohexane;propane?
The IUPAC name of tert-butyl N-[1-[8-(2-methylbutyl)-2-phenyl-6,8-dihydro-5H-imidazo[1,2-a]pyrazin-7-yl]-3-(methyldisulfanyl)-1-oxopropan-2-yl]carbamate;tert-butyl N-[2-oxo-2-(2-phenyl-6,8-dihydro-5H-imidazo[1,2-a]pyrazin-7-yl)ethyl]carbamate;ethane;methylcyclohexane;propane (CID 142980299) is tert-butyl N-[1-[8-(2-methylbutyl)-2-phenyl-6,8-dihydro-5H-imidazo[1,2-a]pyrazin-7-yl]-3-(methyldisulfanyl)-1-oxopropan-2-yl]carbamate;tert-butyl N-[2-oxo-2-(2-phenyl-6,8-dihydro-5H-imidazo[1,2-a]pyrazin-7-yl)ethyl]carbamate;ethane;methylcyclohexane;propane.
What is the SMILES notation for tert-butyl N-[1-[8-(2-methylbutyl)-2-phenyl-6,8-dihydro-5H-imidazo[1,2-a]pyrazin-7-yl]-3-(methyldisulfanyl)-1-oxopropan-2-yl]carbamate;tert-butyl N-[2-oxo-2-(2-phenyl-6,8-dihydro-5H-imidazo[1,2-a]pyrazin-7-yl)ethyl]carbamate;ethane;methylcyclohexane;propane?
The canonical SMILES for tert-butyl N-[1-[8-(2-methylbutyl)-2-phenyl-6,8-dihydro-5H-imidazo[1,2-a]pyrazin-7-yl]-3-(methyldisulfanyl)-1-oxopropan-2-yl]carbamate;tert-butyl N-[2-oxo-2-(2-phenyl-6,8-dihydro-5H-imidazo[1,2-a]pyrazin-7-yl)ethyl]carbamate;ethane;methylcyclohexane;propane is CC.CC(C)(C)OC(=O)NCC(=O)N1CCn2cc(-c3ccccc3)nc2C1.CC1CCCCC1.CCC.CCC(C)CC1c2nc(-c3ccccc3)cn2CCN1C(=O)C(CSSC)NC(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl N-[1-[8-(2-methylbutyl)-2-phenyl-6,8-dihydro-5H-imidazo[1,2-a]pyrazin-7-yl]-3-(methyldisulfanyl)-1-oxopropan-2-yl]carbamate;tert-butyl N-[2-oxo-2-(2-phenyl-6,8-dihydro-5H-imidazo[1,2-a]pyrazin-7-yl)ethyl]carbamate;ethane;methylcyclohexane;propane?
The InChIKey is RKYPSUMBIZXQAC-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H38N4O3S2.C19H24N4O3.C7H14.C3H8.C2H6/c1-7-18(2)15-22-23-27-20(19-11-9-8-10-12-19)16-29(23)13-14-30(22)24(31)21(17-35-34-6)28-25(32)33-26(3,4)5;1-19(2,3)26-18(25)20-11-17(24)23-10-9-22-12-15(21-16(22)13-23)14-7-5-4-6-8-14;1-7-5-3-2-4-6-7;1-3-2;1-2/h8-12,16,18,21-22H,7,13-15,17H2,1-6H3,(H,28,32);4-8,12H,9-11,13H2,1-3H3,(H,20,25);7H,2-6H2,1H3;3H2,1-2H3;1-2H3.
What are the key properties of tert-butyl N-[1-[8-(2-methylbutyl)-2-phenyl-6,8-dihydro-5H-imidazo[1,2-a]pyrazin-7-yl]-3-(methyldisulfanyl)-1-oxopropan-2-yl]carbamate;tert-butyl N-[2-oxo-2-(2-phenyl-6,8-dihydro-5H-imidazo[1,2-a]pyrazin-7-yl)ethyl]carbamate;ethane;methylcyclohexane;propane?
tert-butyl N-[1-[8-(2-methylbutyl)-2-phenyl-6,8-dihydro-5H-imidazo[1,2-a]pyrazin-7-yl]-3-(methyldisulfanyl)-1-oxopropan-2-yl]carbamate;tert-butyl N-[2-oxo-2-(2-phenyl-6,8-dihydro-5H-imidazo[1,2-a]pyrazin-7-yl)ethyl]carbamate;ethane;methylcyclohexane;propane has a molecular weight of 1047.53 g/mol, XLogP of 13.22, 12 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[1-[8-(2-methylbutyl)-2-phenyl-6,8-dihydro-5H-imidazo[1,2-a]pyrazin-7-yl]-3-(methyldisulfanyl)-1-oxopropan-2-yl]carbamate;tert-butyl N-[2-oxo-2-(2-phenyl-6,8-dihydro-5H-imidazo[1,2-a]pyrazin-7-yl)ethyl]carbamate;ethane;methylcyclohexane;propane is sourced from PubChem (CID 142980299), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).