1-[5-[[4-[5-[3-amino-6-[4-(oxan-4-ylsulfonyl)phenyl]pyrazin-2-yl]-1,2-oxazol-3-yl]phenyl]methylamino]oxolan-2-yl]-5-[4-(oxan-4-ylsulfonyl)phenyl]-3-[3-[4-[(oxolan-3-ylamino)methyl]phenyl]-1,2-oxazol-5-yl]pyrazin-1-ium-2-amine

C58H61N10O10S2+ — CID 91389519

IUPAC1-[5-[[4-[5-[3-amino-6-[4-(oxan-4-ylsulfonyl)phenyl]pyrazin-2-yl]-1,2-oxazol-3-yl]phenyl]methylamino]oxolan-2-yl]-5-[4-(oxan-4-ylsulfonyl)phenyl]-3-[3-[4-[(oxolan-3-ylamino)methyl]phenyl]-1,2-oxazol-5-yl]pyrazin-1-ium-2-amine
SMILESNc1ncc(-c2ccc(S(=O)(=O)C3CCOCC3)cc2)nc1-c1cc(-c2ccc(CNC3CCC([n+]4cc(-c5ccc(S(=O)(=O)C6CCOCC6)cc5)nc(-c5cc(-c6ccc(CNC7CCOC7)cc6)no5)c4N)O3)cc2)no1
InChIInChI=1S/C58H60N10O10S2/c59-57-55(64-49(33-63-57)40-9-13-43(14-10-40)79(69,70)45-20-25-73-26-21-45)51-29-47(66-77-51)38-7-3-37(4-8-38)32-62-53-17-18-54(76-53)68-34-50(41-11-15-44(16-12-41)80(71,72)46-22-27-74-28-23-46)65-56(58(68)60)52-30-48(67-78-52)39-5-1-36(2-6-39)31-61-42-19-24-75-35-42/h1-16,29-30,33-34,42,45-46,53-54,60-62H,17-28,31-32,35H2,(H2,59,63,66)/p+1
InChIKeyZHHRTBHAPBSGOU-UHFFFAOYSA-O
MW1122.32 g/mol
LogP7.51
Rot. Bonds17

About 1-[5-[[4-[5-[3-amino-6-[4-(oxan-4-ylsulfonyl)phenyl]pyrazin-2-yl]-1,2-oxazol-3-yl]phenyl]methylamino]oxolan-2-yl]-5-[4-(oxan-4-ylsulfonyl)phenyl]-3-[3-[4-[(oxolan-3-ylamino)methyl]phenyl]-1,2-oxazol-5-yl]pyrazin-1-ium-2-amine

1-[5-[[4-[5-[3-amino-6-[4-(oxan-4-ylsulfonyl)phenyl]pyrazin-2-yl]-1,2-oxazol-3-yl]phenyl]methylamino]oxolan-2-yl]-5-[4-(oxan-4-ylsulfonyl)phenyl]-3-[3-[4-[(oxolan-3-ylamino)methyl]phenyl]-1,2-oxazol-5-yl]pyrazin-1-ium-2-amine (PubChem CID 91389519) has the molecular formula C58H61N10O10S2+ and a molecular weight of 1122.32 g/mol. Its IUPAC name is 1-[5-[[4-[5-[3-amino-6-[4-(oxan-4-ylsulfonyl)phenyl]pyrazin-2-yl]-1,2-oxazol-3-yl]phenyl]methylamino]oxolan-2-yl]-5-[4-(oxan-4-ylsulfonyl)phenyl]-3-[3-[4-[(oxolan-3-ylamino)methyl]phenyl]-1,2-oxazol-5-yl]pyrazin-1-ium-2-amine.

Molecular Properties

Compound Name1-[5-[[4-[5-[3-amino-6-[4-(oxan-4-ylsulfonyl)phenyl]pyrazin-2-yl]-1,2-oxazol-3-yl]phenyl]methylamino]oxolan-2-yl]-5-[4-(oxan-4-ylsulfonyl)phenyl]-3-[3-[4-[(oxolan-3-ylamino)methyl]phenyl]-1,2-oxazol-5-yl]pyrazin-1-ium-2-amine
PubChem CID91389519
Molecular FormulaC58H61N10O10S2+
Molecular Weight1122.32 g/mol
Exact Mass1121.40
IUPAC Name1-[5-[[4-[5-[3-amino-6-[4-(oxan-4-ylsulfonyl)phenyl]pyrazin-2-yl]-1,2-oxazol-3-yl]phenyl]methylamino]oxolan-2-yl]-5-[4-(oxan-4-ylsulfonyl)phenyl]-3-[3-[4-[(oxolan-3-ylamino)methyl]phenyl]-1,2-oxazol-5-yl]pyrazin-1-ium-2-amine
SMILESNc1ncc(-c2ccc(S(=O)(=O)C3CCOCC3)cc2)nc1-c1cc(-c2ccc(CNC3CCC([n+]4cc(-c5ccc(S(=O)(=O)C6CCOCC6)cc5)nc(-c5cc(-c6ccc(CNC7CCOC7)cc6)no5)c4N)O3)cc2)no1
InChIInChI=1S/C58H60N10O10S2/c59-57-55(64-49(33-63-57)40-9-13-43(14-10-40)79(69,70)45-20-25-73-26-21-45)51-29-47(66-77-51)38-7-3-37(4-8-38)32-62-53-17-18-54(76-53)68-34-50(41-11-15-44(16-12-41)80(71,72)46-22-27-74-28-23-46)65-56(58(68)60)52-30-48(67-78-52)39-5-1-36(2-6-39)31-61-42-19-24-75-35-42/h1-16,29-30,33-34,42,45-46,53-54,60-62H,17-28,31-32,35H2,(H2,59,63,66)/p+1
InChIKeyZHHRTBHAPBSGOU-UHFFFAOYSA-O
XLogP7.51
TPSA275.91 Ų
H-Bond Donors4
H-Bond Acceptors19
Rotatable Bonds17
Heavy Atoms80
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001122.32
LogP ≤ 57.51
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1019

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Analyze 1-[5-[[4-[5-[3-amino-6-[4-(oxan-4-ylsulfonyl)phenyl]pyrazin-2-yl]-1,2-oxazol-3-yl]phenyl]methylamino]oxolan-2-yl]-5-[4-(oxan-4-ylsulfonyl)phenyl]-3-[3-[4-[(oxolan-3-ylamino)methyl]phenyl]-1,2-oxazol-5-yl]pyrazin-1-ium-2-amine with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-[5-[[4-[5-[3-amino-6-[4-(oxan-4-ylsulfonyl)phenyl]pyrazin-2-yl]-1,2-oxazol-3-yl]phenyl]methylamino]oxolan-2-yl]-5-[4-(oxan-4-ylsulfonyl)phenyl]-3-[3-[4-[(oxolan-3-ylamino)methyl]phenyl]-1,2-oxazol-5-yl]pyrazin-1-ium-2-amine?
The IUPAC name of 1-[5-[[4-[5-[3-amino-6-[4-(oxan-4-ylsulfonyl)phenyl]pyrazin-2-yl]-1,2-oxazol-3-yl]phenyl]methylamino]oxolan-2-yl]-5-[4-(oxan-4-ylsulfonyl)phenyl]-3-[3-[4-[(oxolan-3-ylamino)methyl]phenyl]-1,2-oxazol-5-yl]pyrazin-1-ium-2-amine (CID 91389519) is 1-[5-[[4-[5-[3-amino-6-[4-(oxan-4-ylsulfonyl)phenyl]pyrazin-2-yl]-1,2-oxazol-3-yl]phenyl]methylamino]oxolan-2-yl]-5-[4-(oxan-4-ylsulfonyl)phenyl]-3-[3-[4-[(oxolan-3-ylamino)methyl]phenyl]-1,2-oxazol-5-yl]pyrazin-1-ium-2-amine.
What is the SMILES notation for 1-[5-[[4-[5-[3-amino-6-[4-(oxan-4-ylsulfonyl)phenyl]pyrazin-2-yl]-1,2-oxazol-3-yl]phenyl]methylamino]oxolan-2-yl]-5-[4-(oxan-4-ylsulfonyl)phenyl]-3-[3-[4-[(oxolan-3-ylamino)methyl]phenyl]-1,2-oxazol-5-yl]pyrazin-1-ium-2-amine?
The canonical SMILES for 1-[5-[[4-[5-[3-amino-6-[4-(oxan-4-ylsulfonyl)phenyl]pyrazin-2-yl]-1,2-oxazol-3-yl]phenyl]methylamino]oxolan-2-yl]-5-[4-(oxan-4-ylsulfonyl)phenyl]-3-[3-[4-[(oxolan-3-ylamino)methyl]phenyl]-1,2-oxazol-5-yl]pyrazin-1-ium-2-amine is Nc1ncc(-c2ccc(S(=O)(=O)C3CCOCC3)cc2)nc1-c1cc(-c2ccc(CNC3CCC([n+]4cc(-c5ccc(S(=O)(=O)C6CCOCC6)cc5)nc(-c5cc(-c6ccc(CNC7CCOC7)cc6)no5)c4N)O3)cc2)no1.
What is the InChIKey of 1-[5-[[4-[5-[3-amino-6-[4-(oxan-4-ylsulfonyl)phenyl]pyrazin-2-yl]-1,2-oxazol-3-yl]phenyl]methylamino]oxolan-2-yl]-5-[4-(oxan-4-ylsulfonyl)phenyl]-3-[3-[4-[(oxolan-3-ylamino)methyl]phenyl]-1,2-oxazol-5-yl]pyrazin-1-ium-2-amine?
The InChIKey is ZHHRTBHAPBSGOU-UHFFFAOYSA-O. The full InChI is InChI=1S/C58H60N10O10S2/c59-57-55(64-49(33-63-57)40-9-13-43(14-10-40)79(69,70)45-20-25-73-26-21-45)51-29-47(66-77-51)38-7-3-37(4-8-38)32-62-53-17-18-54(76-53)68-34-50(41-11-15-44(16-12-41)80(71,72)46-22-27-74-28-23-46)65-56(58(68)60)52-30-48(67-78-52)39-5-1-36(2-6-39)31-61-42-19-24-75-35-42/h1-16,29-30,33-34,42,45-46,53-54,60-62H,17-28,31-32,35H2,(H2,59,63,66)/p+1.
What are the key properties of 1-[5-[[4-[5-[3-amino-6-[4-(oxan-4-ylsulfonyl)phenyl]pyrazin-2-yl]-1,2-oxazol-3-yl]phenyl]methylamino]oxolan-2-yl]-5-[4-(oxan-4-ylsulfonyl)phenyl]-3-[3-[4-[(oxolan-3-ylamino)methyl]phenyl]-1,2-oxazol-5-yl]pyrazin-1-ium-2-amine?
1-[5-[[4-[5-[3-amino-6-[4-(oxan-4-ylsulfonyl)phenyl]pyrazin-2-yl]-1,2-oxazol-3-yl]phenyl]methylamino]oxolan-2-yl]-5-[4-(oxan-4-ylsulfonyl)phenyl]-3-[3-[4-[(oxolan-3-ylamino)methyl]phenyl]-1,2-oxazol-5-yl]pyrazin-1-ium-2-amine has a molecular weight of 1122.32 g/mol, XLogP of 7.51, 17 rotatable bonds, 4 hydrogen bond donors, and 19 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-[[4-[5-[3-amino-6-[4-(oxan-4-ylsulfonyl)phenyl]pyrazin-2-yl]-1,2-oxazol-3-yl]phenyl]methylamino]oxolan-2-yl]-5-[4-(oxan-4-ylsulfonyl)phenyl]-3-[3-[4-[(oxolan-3-ylamino)methyl]phenyl]-1,2-oxazol-5-yl]pyrazin-1-ium-2-amine is sourced from PubChem (CID 91389519), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).