1-[(8S)-8-(cyclohexylmethyl)-2-phenyl-6,8-dihydro-5H-imidazo[1,2-a]pyrazin-7-yl]-3-[[3-[(8S)-8-(cyclohexylmethyl)-2-phenyl-6,8-dihydro-5H-imidazo[1,2-a]pyrazin-7-yl]-3-oxopropyl]disulfanyl]propan-1-one

C44H56N6O2S2 — CID 15950177

IUPAC1-[(8S)-8-(cyclohexylmethyl)-2-phenyl-6,8-dihydro-5H-imidazo[1,2-a]pyrazin-7-yl]-3-[[3-[(8S)-8-(cyclohexylmethyl)-2-phenyl-6,8-dihydro-5H-imidazo[1,2-a]pyrazin-7-yl]-3-oxopropyl]disulfanyl]propan-1-one
SMILESO=C(CCSSCCC(=O)N1CCn2cc(-c3ccccc3)nc2[C@@H]1CC1CCCCC1)N1CCn2cc(-c3ccccc3)nc2[C@@H]1CC1CCCCC1
InChIInChI=1S/C44H56N6O2S2/c51-41(49-25-23-47-31-37(35-17-9-3-10-18-35)45-43(47)39(49)29-33-13-5-1-6-14-33)21-27-53-54-28-22-42(52)50-26-24-48-32-38(36-19-11-4-12-20-36)46-44(48)40(50)30-34-15-7-2-8-16-34/h3-4,9-12,17-20,31-34,39-40H,1-2,5-8,13-16,21-30H2/t39-,40-/m0/s1
InChIKeyJEDQHIFGYAFEMI-ZAQUEYBZSA-N
MW765.11 g/mol
LogP9.98
Rot. Bonds13

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

1-[(8S)-8-(cyclohexylmethyl)-2-phenyl-6,8-dihydro-5H-imidazo[1,2-a]pyrazin-7-yl]-3-[[3-[(8S)-8-(cyclohexylmethyl)-2-phenyl-6,8-dihydro-5H-imidazo[1,2-a]pyrazin-7-yl]-3-oxopropyl]disulfanyl]propan-1-one (PubChem CID 15950177) has the molecular formula C44H56N6O2S2 and a molecular weight of 765.11 g/mol. Its IUPAC name is 1-[(8S)-8-(cyclohexylmethyl)-2-phenyl-6,8-dihydro-5H-imidazo[1,2-a]pyrazin-7-yl]-3-[[3-[(8S)-8-(cyclohexylmethyl)-2-phenyl-6,8-dihydro-5H-imidazo[1,2-a]pyrazin-7-yl]-3-oxopropyl]disulfanyl]propan-1-one.

Molecular Properties

Compound Name1-[(8S)-8-(cyclohexylmethyl)-2-phenyl-6,8-dihydro-5H-imidazo[1,2-a]pyrazin-7-yl]-3-[[3-[(8S)-8-(cyclohexylmethyl)-2-phenyl-6,8-dihydro-5H-imidazo[1,2-a]pyrazin-7-yl]-3-oxopropyl]disulfanyl]propan-1-one
PubChem CID15950177
Molecular FormulaC44H56N6O2S2
Molecular Weight765.11 g/mol
Exact Mass764.39
IUPAC Name1-[(8S)-8-(cyclohexylmethyl)-2-phenyl-6,8-dihydro-5H-imidazo[1,2-a]pyrazin-7-yl]-3-[[3-[(8S)-8-(cyclohexylmethyl)-2-phenyl-6,8-dihydro-5H-imidazo[1,2-a]pyrazin-7-yl]-3-oxopropyl]disulfanyl]propan-1-one
SMILESO=C(CCSSCCC(=O)N1CCn2cc(-c3ccccc3)nc2[C@@H]1CC1CCCCC1)N1CCn2cc(-c3ccccc3)nc2[C@@H]1CC1CCCCC1
InChIInChI=1S/C44H56N6O2S2/c51-41(49-25-23-47-31-37(35-17-9-3-10-18-35)45-43(47)39(49)29-33-13-5-1-6-14-33)21-27-53-54-28-22-42(52)50-26-24-48-32-38(36-19-11-4-12-20-36)46-44(48)40(50)30-34-15-7-2-8-16-34/h3-4,9-12,17-20,31-34,39-40H,1-2,5-8,13-16,21-30H2/t39-,40-/m0/s1
InChIKeyJEDQHIFGYAFEMI-ZAQUEYBZSA-N
XLogP9.98
TPSA76.26 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds13
Heavy Atoms54
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500765.11
LogP ≤ 59.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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

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Frequently Asked Questions

What is the IUPAC name of 1-[(8S)-8-(cyclohexylmethyl)-2-phenyl-6,8-dihydro-5H-imidazo[1,2-a]pyrazin-7-yl]-3-[[3-[(8S)-8-(cyclohexylmethyl)-2-phenyl-6,8-dihydro-5H-imidazo[1,2-a]pyrazin-7-yl]-3-oxopropyl]disulfanyl]propan-1-one?
The IUPAC name of 1-[(8S)-8-(cyclohexylmethyl)-2-phenyl-6,8-dihydro-5H-imidazo[1,2-a]pyrazin-7-yl]-3-[[3-[(8S)-8-(cyclohexylmethyl)-2-phenyl-6,8-dihydro-5H-imidazo[1,2-a]pyrazin-7-yl]-3-oxopropyl]disulfanyl]propan-1-one (CID 15950177) is 1-[(8S)-8-(cyclohexylmethyl)-2-phenyl-6,8-dihydro-5H-imidazo[1,2-a]pyrazin-7-yl]-3-[[3-[(8S)-8-(cyclohexylmethyl)-2-phenyl-6,8-dihydro-5H-imidazo[1,2-a]pyrazin-7-yl]-3-oxopropyl]disulfanyl]propan-1-one.
What is the SMILES notation for 1-[(8S)-8-(cyclohexylmethyl)-2-phenyl-6,8-dihydro-5H-imidazo[1,2-a]pyrazin-7-yl]-3-[[3-[(8S)-8-(cyclohexylmethyl)-2-phenyl-6,8-dihydro-5H-imidazo[1,2-a]pyrazin-7-yl]-3-oxopropyl]disulfanyl]propan-1-one?
The canonical SMILES for 1-[(8S)-8-(cyclohexylmethyl)-2-phenyl-6,8-dihydro-5H-imidazo[1,2-a]pyrazin-7-yl]-3-[[3-[(8S)-8-(cyclohexylmethyl)-2-phenyl-6,8-dihydro-5H-imidazo[1,2-a]pyrazin-7-yl]-3-oxopropyl]disulfanyl]propan-1-one is O=C(CCSSCCC(=O)N1CCn2cc(-c3ccccc3)nc2[C@@H]1CC1CCCCC1)N1CCn2cc(-c3ccccc3)nc2[C@@H]1CC1CCCCC1.
What is the InChIKey of 1-[(8S)-8-(cyclohexylmethyl)-2-phenyl-6,8-dihydro-5H-imidazo[1,2-a]pyrazin-7-yl]-3-[[3-[(8S)-8-(cyclohexylmethyl)-2-phenyl-6,8-dihydro-5H-imidazo[1,2-a]pyrazin-7-yl]-3-oxopropyl]disulfanyl]propan-1-one?
The InChIKey is JEDQHIFGYAFEMI-ZAQUEYBZSA-N. The full InChI is InChI=1S/C44H56N6O2S2/c51-41(49-25-23-47-31-37(35-17-9-3-10-18-35)45-43(47)39(49)29-33-13-5-1-6-14-33)21-27-53-54-28-22-42(52)50-26-24-48-32-38(36-19-11-4-12-20-36)46-44(48)40(50)30-34-15-7-2-8-16-34/h3-4,9-12,17-20,31-34,39-40H,1-2,5-8,13-16,21-30H2/t39-,40-/m0/s1.
What are the key properties of 1-[(8S)-8-(cyclohexylmethyl)-2-phenyl-6,8-dihydro-5H-imidazo[1,2-a]pyrazin-7-yl]-3-[[3-[(8S)-8-(cyclohexylmethyl)-2-phenyl-6,8-dihydro-5H-imidazo[1,2-a]pyrazin-7-yl]-3-oxopropyl]disulfanyl]propan-1-one?
1-[(8S)-8-(cyclohexylmethyl)-2-phenyl-6,8-dihydro-5H-imidazo[1,2-a]pyrazin-7-yl]-3-[[3-[(8S)-8-(cyclohexylmethyl)-2-phenyl-6,8-dihydro-5H-imidazo[1,2-a]pyrazin-7-yl]-3-oxopropyl]disulfanyl]propan-1-one has a molecular weight of 765.11 g/mol, XLogP of 9.98, 13 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(8S)-8-(cyclohexylmethyl)-2-phenyl-6,8-dihydro-5H-imidazo[1,2-a]pyrazin-7-yl]-3-[[3-[(8S)-8-(cyclohexylmethyl)-2-phenyl-6,8-dihydro-5H-imidazo[1,2-a]pyrazin-7-yl]-3-oxopropyl]disulfanyl]propan-1-one is sourced from PubChem (CID 15950177), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).