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

C52H62N8O4S2 — CID 10312866

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

2-amino-3-[[2-amino-3-[8-butan-2-yl-2-(2-phenylmethoxyphenyl)-6,8-dihydro-5H-imidazo[1,2-a]pyrazin-7-yl]-3-oxopropyl]disulfanyl]-1-[8-butan-2-yl-2-(2-phenylmethoxyphenyl)-6,8-dihydro-5H-imidazo[1,2-a]pyrazin-7-yl]propan-1-one (PubChem CID 10312866) has the molecular formula C52H62N8O4S2 and a molecular weight of 927.25 g/mol. Its IUPAC name is 2-amino-3-[[2-amino-3-[8-butan-2-yl-2-(2-phenylmethoxyphenyl)-6,8-dihydro-5H-imidazo[1,2-a]pyrazin-7-yl]-3-oxopropyl]disulfanyl]-1-[8-butan-2-yl-2-(2-phenylmethoxyphenyl)-6,8-dihydro-5H-imidazo[1,2-a]pyrazin-7-yl]propan-1-one.

Molecular Properties

• Compound Name: 2-amino-3-[[2-amino-3-[8-butan-2-yl-2-(2-phenylmethoxyphenyl)-6,8-dihydro-5H-imidazo[1,2-a]pyrazin-7-yl]-3-oxopropyl]disulfanyl]-1-[8-butan-2-yl-2-(2-phenylmethoxyphenyl)-6,8-dihydro-5H-imidazo[1,2-a]pyrazin-7-yl]propan-1-one
• PubChem CID: 10312866
• Molecular Formula: C52H62N8O4S2
• Molecular Weight: 927.25 g/mol
• Exact Mass: 926.43
• IUPAC Name: 2-amino-3-[[2-amino-3-[8-butan-2-yl-2-(2-phenylmethoxyphenyl)-6,8-dihydro-5H-imidazo[1,2-a]pyrazin-7-yl]-3-oxopropyl]disulfanyl]-1-[8-butan-2-yl-2-(2-phenylmethoxyphenyl)-6,8-dihydro-5H-imidazo[1,2-a]pyrazin-7-yl]propan-1-one
• SMILES: CCC(C)C1c2nc(-c3ccccc3OCc3ccccc3)cn2CCN1C(=O)C(N)CSSCC(N)C(=O)N1CCn2cc(-c3ccccc3OCc3ccccc3)nc2C1C(C)CC
• InChI: InChI=1S/C52H62N8O4S2/c1-5-35(3)47-49-55-43(39-21-13-15-23-45(39)63-31-37-17-9-7-10-18-37)29-57(49)25-27-59(47)51(61)41(53)33-65-66-34-42(54)52(62)60-28-26-58-30-44(56-50(58)48(60)36(4)6-2)40-22-14-16-24-46(40)64-32-38-19-11-8-12-20-38/h7-24,29-30,35-36,41-42,47-48H,5-6,25-28,31-34,53-54H2,1-4H3
• InChIKey: ORRPXZWSTXNSOU-UHFFFAOYSA-N
• XLogP: 9.17
• TPSA: 146.76 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 12
• Rotatable Bonds: 19
• Heavy Atoms: 66
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	927.25
LogP ≤ 5	9.17
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-amino-3-[[2-amino-3-[8-butan-2-yl-2-(2-phenylmethoxyphenyl)-6,8-dihydro-5H-imidazo[1,2-a]pyrazin-7-yl]-3-oxopropyl]disulfanyl]-1-[8-butan-2-yl-2-(2-phenylmethoxyphenyl)-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-butan-2-yl-2-(2-phenylmethoxyphenyl)-6,8-dihydro-5H-imidazo[1,2-a]pyrazin-7-yl]-3-oxopropyl]disulfanyl]-1-[8-butan-2-yl-2-(2-phenylmethoxyphenyl)-6,8-dihydro-5H-imidazo[1,2-a]pyrazin-7-yl]propan-1-one (CID 10312866) is 2-amino-3-[[2-amino-3-[8-butan-2-yl-2-(2-phenylmethoxyphenyl)-6,8-dihydro-5H-imidazo[1,2-a]pyrazin-7-yl]-3-oxopropyl]disulfanyl]-1-[8-butan-2-yl-2-(2-phenylmethoxyphenyl)-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-butan-2-yl-2-(2-phenylmethoxyphenyl)-6,8-dihydro-5H-imidazo[1,2-a]pyrazin-7-yl]-3-oxopropyl]disulfanyl]-1-[8-butan-2-yl-2-(2-phenylmethoxyphenyl)-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-butan-2-yl-2-(2-phenylmethoxyphenyl)-6,8-dihydro-5H-imidazo[1,2-a]pyrazin-7-yl]-3-oxopropyl]disulfanyl]-1-[8-butan-2-yl-2-(2-phenylmethoxyphenyl)-6,8-dihydro-5H-imidazo[1,2-a]pyrazin-7-yl]propan-1-one is CCC(C)C1c2nc(-c3ccccc3OCc3ccccc3)cn2CCN1C(=O)C(N)CSSCC(N)C(=O)N1CCn2cc(-c3ccccc3OCc3ccccc3)nc2C1C(C)CC.

What is the InChIKey of 2-amino-3-[[2-amino-3-[8-butan-2-yl-2-(2-phenylmethoxyphenyl)-6,8-dihydro-5H-imidazo[1,2-a]pyrazin-7-yl]-3-oxopropyl]disulfanyl]-1-[8-butan-2-yl-2-(2-phenylmethoxyphenyl)-6,8-dihydro-5H-imidazo[1,2-a]pyrazin-7-yl]propan-1-one?

The InChIKey is ORRPXZWSTXNSOU-UHFFFAOYSA-N. The full InChI is InChI=1S/C52H62N8O4S2/c1-5-35(3)47-49-55-43(39-21-13-15-23-45(39)63-31-37-17-9-7-10-18-37)29-57(49)25-27-59(47)51(61)41(53)33-65-66-34-42(54)52(62)60-28-26-58-30-44(56-50(58)48(60)36(4)6-2)40-22-14-16-24-46(40)64-32-38-19-11-8-12-20-38/h7-24,29-30,35-36,41-42,47-48H,5-6,25-28,31-34,53-54H2,1-4H3.

What are the key properties of 2-amino-3-[[2-amino-3-[8-butan-2-yl-2-(2-phenylmethoxyphenyl)-6,8-dihydro-5H-imidazo[1,2-a]pyrazin-7-yl]-3-oxopropyl]disulfanyl]-1-[8-butan-2-yl-2-(2-phenylmethoxyphenyl)-6,8-dihydro-5H-imidazo[1,2-a]pyrazin-7-yl]propan-1-one?

2-amino-3-[[2-amino-3-[8-butan-2-yl-2-(2-phenylmethoxyphenyl)-6,8-dihydro-5H-imidazo[1,2-a]pyrazin-7-yl]-3-oxopropyl]disulfanyl]-1-[8-butan-2-yl-2-(2-phenylmethoxyphenyl)-6,8-dihydro-5H-imidazo[1,2-a]pyrazin-7-yl]propan-1-one has a molecular weight of 927.25 g/mol, XLogP of 9.17, 19 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 2-amino-3-[[2-amino-3-[8-butan-2-yl-2-(2-phenylmethoxyphenyl)-6,8-dihydro-5H-imidazo[1,2-a]pyrazin-7-yl]-3-oxopropyl]disulfanyl]-1-[8-butan-2-yl-2-(2-phenylmethoxyphenyl)-6,8-dihydro-5H-imidazo[1,2-a]pyrazin-7-yl]propan-1-one is sourced from PubChem (CID 10312866), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).