2-amino-3-[[2-amino-3-(8-butyl-2-cyclohexyl-6,8-dihydro-5H-imidazo[1,2-a]pyrazin-7-yl)-3-oxopropyl]disulfanyl]-1-(8-butyl-2-cyclohexyl-6,8-dihydro-5H-imidazo[1,2-a]pyrazin-7-yl)propan-1-one

C38H62N8O2S2 — CID 10197212

IUPAC2-amino-3-[[2-amino-3-(8-butyl-2-cyclohexyl-6,8-dihydro-5H-imidazo[1,2-a]pyrazin-7-yl)-3-oxopropyl]disulfanyl]-1-(8-butyl-2-cyclohexyl-6,8-dihydro-5H-imidazo[1,2-a]pyrazin-7-yl)propan-1-one
SMILESCCCCC1c2nc(C3CCCCC3)cn2CCN1C(=O)C(N)CSSCC(N)C(=O)N1CCn2cc(C3CCCCC3)nc2C1CCCC
InChIInChI=1S/C38H62N8O2S2/c1-3-5-17-33-35-41-31(27-13-9-7-10-14-27)23-43(35)19-21-45(33)37(47)29(39)25-49-50-26-30(40)38(48)46-22-20-44-24-32(28-15-11-8-12-16-28)42-36(44)34(46)18-6-4-2/h23-24,27-30,33-34H,3-22,25-26,39-40H2,1-2H3
InChIKeyJAYPGPOTFLGJDU-UHFFFAOYSA-N
MW727.10 g/mol
LogP7.06
Rot. Bonds15

About 2-amino-3-[[2-amino-3-(8-butyl-2-cyclohexyl-6,8-dihydro-5H-imidazo[1,2-a]pyrazin-7-yl)-3-oxopropyl]disulfanyl]-1-(8-butyl-2-cyclohexyl-6,8-dihydro-5H-imidazo[1,2-a]pyrazin-7-yl)propan-1-one

2-amino-3-[[2-amino-3-(8-butyl-2-cyclohexyl-6,8-dihydro-5H-imidazo[1,2-a]pyrazin-7-yl)-3-oxopropyl]disulfanyl]-1-(8-butyl-2-cyclohexyl-6,8-dihydro-5H-imidazo[1,2-a]pyrazin-7-yl)propan-1-one (PubChem CID 10197212) has the molecular formula C38H62N8O2S2 and a molecular weight of 727.10 g/mol. Its IUPAC name is 2-amino-3-[[2-amino-3-(8-butyl-2-cyclohexyl-6,8-dihydro-5H-imidazo[1,2-a]pyrazin-7-yl)-3-oxopropyl]disulfanyl]-1-(8-butyl-2-cyclohexyl-6,8-dihydro-5H-imidazo[1,2-a]pyrazin-7-yl)propan-1-one.

Molecular Properties

Compound Name2-amino-3-[[2-amino-3-(8-butyl-2-cyclohexyl-6,8-dihydro-5H-imidazo[1,2-a]pyrazin-7-yl)-3-oxopropyl]disulfanyl]-1-(8-butyl-2-cyclohexyl-6,8-dihydro-5H-imidazo[1,2-a]pyrazin-7-yl)propan-1-one
PubChem CID10197212
Molecular FormulaC38H62N8O2S2
Molecular Weight727.10 g/mol
Exact Mass726.44
IUPAC Name2-amino-3-[[2-amino-3-(8-butyl-2-cyclohexyl-6,8-dihydro-5H-imidazo[1,2-a]pyrazin-7-yl)-3-oxopropyl]disulfanyl]-1-(8-butyl-2-cyclohexyl-6,8-dihydro-5H-imidazo[1,2-a]pyrazin-7-yl)propan-1-one
SMILESCCCCC1c2nc(C3CCCCC3)cn2CCN1C(=O)C(N)CSSCC(N)C(=O)N1CCn2cc(C3CCCCC3)nc2C1CCCC
InChIInChI=1S/C38H62N8O2S2/c1-3-5-17-33-35-41-31(27-13-9-7-10-14-27)23-43(35)19-21-45(33)37(47)29(39)25-49-50-26-30(40)38(48)46-22-20-44-24-32(28-15-11-8-12-16-28)42-36(44)34(46)18-6-4-2/h23-24,27-30,33-34H,3-22,25-26,39-40H2,1-2H3
InChIKeyJAYPGPOTFLGJDU-UHFFFAOYSA-N
XLogP7.06
TPSA128.30 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds15
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500727.10
LogP ≤ 57.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze 2-amino-3-[[2-amino-3-(8-butyl-2-cyclohexyl-6,8-dihydro-5H-imidazo[1,2-a]pyrazin-7-yl)-3-oxopropyl]disulfanyl]-1-(8-butyl-2-cyclohexyl-6,8-dihydro-5H-imidazo[1,2-a]pyrazin-7-yl)propan-1-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-amino-3-[[2-amino-3-(8-butyl-2-cyclohexyl-6,8-dihydro-5H-imidazo[1,2-a]pyrazin-7-yl)-3-oxopropyl]disulfanyl]-1-(8-butyl-2-cyclohexyl-6,8-dihydro-5H-imidazo[1,2-a]pyrazin-7-yl)propan-1-one?
The IUPAC name of 2-amino-3-[[2-amino-3-(8-butyl-2-cyclohexyl-6,8-dihydro-5H-imidazo[1,2-a]pyrazin-7-yl)-3-oxopropyl]disulfanyl]-1-(8-butyl-2-cyclohexyl-6,8-dihydro-5H-imidazo[1,2-a]pyrazin-7-yl)propan-1-one (CID 10197212) is 2-amino-3-[[2-amino-3-(8-butyl-2-cyclohexyl-6,8-dihydro-5H-imidazo[1,2-a]pyrazin-7-yl)-3-oxopropyl]disulfanyl]-1-(8-butyl-2-cyclohexyl-6,8-dihydro-5H-imidazo[1,2-a]pyrazin-7-yl)propan-1-one.
What is the SMILES notation for 2-amino-3-[[2-amino-3-(8-butyl-2-cyclohexyl-6,8-dihydro-5H-imidazo[1,2-a]pyrazin-7-yl)-3-oxopropyl]disulfanyl]-1-(8-butyl-2-cyclohexyl-6,8-dihydro-5H-imidazo[1,2-a]pyrazin-7-yl)propan-1-one?
The canonical SMILES for 2-amino-3-[[2-amino-3-(8-butyl-2-cyclohexyl-6,8-dihydro-5H-imidazo[1,2-a]pyrazin-7-yl)-3-oxopropyl]disulfanyl]-1-(8-butyl-2-cyclohexyl-6,8-dihydro-5H-imidazo[1,2-a]pyrazin-7-yl)propan-1-one is CCCCC1c2nc(C3CCCCC3)cn2CCN1C(=O)C(N)CSSCC(N)C(=O)N1CCn2cc(C3CCCCC3)nc2C1CCCC.
What is the InChIKey of 2-amino-3-[[2-amino-3-(8-butyl-2-cyclohexyl-6,8-dihydro-5H-imidazo[1,2-a]pyrazin-7-yl)-3-oxopropyl]disulfanyl]-1-(8-butyl-2-cyclohexyl-6,8-dihydro-5H-imidazo[1,2-a]pyrazin-7-yl)propan-1-one?
The InChIKey is JAYPGPOTFLGJDU-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H62N8O2S2/c1-3-5-17-33-35-41-31(27-13-9-7-10-14-27)23-43(35)19-21-45(33)37(47)29(39)25-49-50-26-30(40)38(48)46-22-20-44-24-32(28-15-11-8-12-16-28)42-36(44)34(46)18-6-4-2/h23-24,27-30,33-34H,3-22,25-26,39-40H2,1-2H3.
What are the key properties of 2-amino-3-[[2-amino-3-(8-butyl-2-cyclohexyl-6,8-dihydro-5H-imidazo[1,2-a]pyrazin-7-yl)-3-oxopropyl]disulfanyl]-1-(8-butyl-2-cyclohexyl-6,8-dihydro-5H-imidazo[1,2-a]pyrazin-7-yl)propan-1-one?
2-amino-3-[[2-amino-3-(8-butyl-2-cyclohexyl-6,8-dihydro-5H-imidazo[1,2-a]pyrazin-7-yl)-3-oxopropyl]disulfanyl]-1-(8-butyl-2-cyclohexyl-6,8-dihydro-5H-imidazo[1,2-a]pyrazin-7-yl)propan-1-one has a molecular weight of 727.10 g/mol, XLogP of 7.06, 15 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-3-[[2-amino-3-(8-butyl-2-cyclohexyl-6,8-dihydro-5H-imidazo[1,2-a]pyrazin-7-yl)-3-oxopropyl]disulfanyl]-1-(8-butyl-2-cyclohexyl-6,8-dihydro-5H-imidazo[1,2-a]pyrazin-7-yl)propan-1-one is sourced from PubChem (CID 10197212), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).