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

C44H62N8O4S2 — CID 11506076

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

(2R)-2-amino-3-[[(2R)-2-amino-3-[(8S)-8-hexyl-2-(2-methoxyphenyl)-6,8-dihydro-5H-imidazo[1,2-a]pyrazin-7-yl]-3-oxopropyl]disulfanyl]-1-[(8S)-8-hexyl-2-(2-methoxyphenyl)-6,8-dihydro-5H-imidazo[1,2-a]pyrazin-7-yl]propan-1-one (PubChem CID 11506076) has the molecular formula C44H62N8O4S2 and a molecular weight of 831.17 g/mol. Its IUPAC name is (2R)-2-amino-3-[[(2R)-2-amino-3-[(8S)-8-hexyl-2-(2-methoxyphenyl)-6,8-dihydro-5H-imidazo[1,2-a]pyrazin-7-yl]-3-oxopropyl]disulfanyl]-1-[(8S)-8-hexyl-2-(2-methoxyphenyl)-6,8-dihydro-5H-imidazo[1,2-a]pyrazin-7-yl]propan-1-one.

Molecular Properties

• Compound Name: (2R)-2-amino-3-[[(2R)-2-amino-3-[(8S)-8-hexyl-2-(2-methoxyphenyl)-6,8-dihydro-5H-imidazo[1,2-a]pyrazin-7-yl]-3-oxopropyl]disulfanyl]-1-[(8S)-8-hexyl-2-(2-methoxyphenyl)-6,8-dihydro-5H-imidazo[1,2-a]pyrazin-7-yl]propan-1-one
• PubChem CID: 11506076
• Molecular Formula: C44H62N8O4S2
• Molecular Weight: 831.17 g/mol
• Exact Mass: 830.43
• IUPAC Name: (2R)-2-amino-3-[[(2R)-2-amino-3-[(8S)-8-hexyl-2-(2-methoxyphenyl)-6,8-dihydro-5H-imidazo[1,2-a]pyrazin-7-yl]-3-oxopropyl]disulfanyl]-1-[(8S)-8-hexyl-2-(2-methoxyphenyl)-6,8-dihydro-5H-imidazo[1,2-a]pyrazin-7-yl]propan-1-one
• SMILES: CCCCCC[C@H]1c2nc(-c3ccccc3OC)cn2CCN1C(=O)[C@@H](N)CSSC[C@H](N)C(=O)N1CCn2cc(-c3ccccc3OC)nc2[C@@H]1CCCCCC
• InChI: InChI=1S/C44H62N8O4S2/c1-5-7-9-11-19-37-41-47-35(31-17-13-15-21-39(31)55-3)27-49(41)23-25-51(37)43(53)33(45)29-57-58-30-34(46)44(54)52-26-24-50-28-36(32-18-14-16-22-40(32)56-4)48-42(50)38(52)20-12-10-8-6-2/h13-18,21-22,27-28,33-34,37-38H,5-12,19-20,23-26,29-30,45-46H2,1-4H3/t33-,34-,37-,38-/m0/s1
• InChIKey: NBCPIKGFVLEWHR-JOJDORDVSA-N
• XLogP: 7.87
• TPSA: 146.76 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 12
• Rotatable Bonds: 21
• Heavy Atoms: 58
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	831.17
LogP ≤ 5	7.87
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 (2R)-2-amino-3-[[(2R)-2-amino-3-[(8S)-8-hexyl-2-(2-methoxyphenyl)-6,8-dihydro-5H-imidazo[1,2-a]pyrazin-7-yl]-3-oxopropyl]disulfanyl]-1-[(8S)-8-hexyl-2-(2-methoxyphenyl)-6,8-dihydro-5H-imidazo[1,2-a]pyrazin-7-yl]propan-1-one?

The IUPAC name of (2R)-2-amino-3-[[(2R)-2-amino-3-[(8S)-8-hexyl-2-(2-methoxyphenyl)-6,8-dihydro-5H-imidazo[1,2-a]pyrazin-7-yl]-3-oxopropyl]disulfanyl]-1-[(8S)-8-hexyl-2-(2-methoxyphenyl)-6,8-dihydro-5H-imidazo[1,2-a]pyrazin-7-yl]propan-1-one (CID 11506076) is (2R)-2-amino-3-[[(2R)-2-amino-3-[(8S)-8-hexyl-2-(2-methoxyphenyl)-6,8-dihydro-5H-imidazo[1,2-a]pyrazin-7-yl]-3-oxopropyl]disulfanyl]-1-[(8S)-8-hexyl-2-(2-methoxyphenyl)-6,8-dihydro-5H-imidazo[1,2-a]pyrazin-7-yl]propan-1-one.

What is the SMILES notation for (2R)-2-amino-3-[[(2R)-2-amino-3-[(8S)-8-hexyl-2-(2-methoxyphenyl)-6,8-dihydro-5H-imidazo[1,2-a]pyrazin-7-yl]-3-oxopropyl]disulfanyl]-1-[(8S)-8-hexyl-2-(2-methoxyphenyl)-6,8-dihydro-5H-imidazo[1,2-a]pyrazin-7-yl]propan-1-one?

The canonical SMILES for (2R)-2-amino-3-[[(2R)-2-amino-3-[(8S)-8-hexyl-2-(2-methoxyphenyl)-6,8-dihydro-5H-imidazo[1,2-a]pyrazin-7-yl]-3-oxopropyl]disulfanyl]-1-[(8S)-8-hexyl-2-(2-methoxyphenyl)-6,8-dihydro-5H-imidazo[1,2-a]pyrazin-7-yl]propan-1-one is CCCCCC[C@H]1c2nc(-c3ccccc3OC)cn2CCN1C(=O)[C@@H](N)CSSC[C@H](N)C(=O)N1CCn2cc(-c3ccccc3OC)nc2[C@@H]1CCCCCC.

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

The InChIKey is NBCPIKGFVLEWHR-JOJDORDVSA-N. The full InChI is InChI=1S/C44H62N8O4S2/c1-5-7-9-11-19-37-41-47-35(31-17-13-15-21-39(31)55-3)27-49(41)23-25-51(37)43(53)33(45)29-57-58-30-34(46)44(54)52-26-24-50-28-36(32-18-14-16-22-40(32)56-4)48-42(50)38(52)20-12-10-8-6-2/h13-18,21-22,27-28,33-34,37-38H,5-12,19-20,23-26,29-30,45-46H2,1-4H3/t33-,34-,37-,38-/m0/s1.

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

(2R)-2-amino-3-[[(2R)-2-amino-3-[(8S)-8-hexyl-2-(2-methoxyphenyl)-6,8-dihydro-5H-imidazo[1,2-a]pyrazin-7-yl]-3-oxopropyl]disulfanyl]-1-[(8S)-8-hexyl-2-(2-methoxyphenyl)-6,8-dihydro-5H-imidazo[1,2-a]pyrazin-7-yl]propan-1-one has a molecular weight of 831.17 g/mol, XLogP of 7.87, 21 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for (2R)-2-amino-3-[[(2R)-2-amino-3-[(8S)-8-hexyl-2-(2-methoxyphenyl)-6,8-dihydro-5H-imidazo[1,2-a]pyrazin-7-yl]-3-oxopropyl]disulfanyl]-1-[(8S)-8-hexyl-2-(2-methoxyphenyl)-6,8-dihydro-5H-imidazo[1,2-a]pyrazin-7-yl]propan-1-one is sourced from PubChem (CID 11506076), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).