dipotassium;(1S)-1-[1-[[5-[4-[2-[(1R,5S)-3-azabicyclo[3.1.0]hexan-6-yl]ethynyl]phenyl]-1,2-oxazol-3-yl]methyl]imidazol-2-yl]ethanol;butyl 3-[(1S,5R)-6-[2-[4-[3-[[2-[(1S)-1-hydroxyethyl]imidazol-1-yl]methyl]-1,2-oxazol-5-yl]phenyl]ethynyl]-3-azabicyclo[3.1.0]hexan-3-yl]propanoate;butyl prop-2-enoate;hydride;oxido formate

C59H70K2N8O11 — CID 163662466

About dipotassium;(1S)-1-[1-[[5-[4-[2-[(1R,5S)-3-azabicyclo[3.1.0]hexan-6-yl]ethynyl]phenyl]-1,2-oxazol-3-yl]methyl]imidazol-2-yl]ethanol;butyl 3-[(1S,5R)-6-[2-[4-[3-[[2-[(1S)-1-hydroxyethyl]imidazol-1-yl]methyl]-1,2-oxazol-5-yl]phenyl]ethynyl]-3-azabicyclo[3.1.0]hexan-3-yl]propanoate;butyl prop-2-enoate;hydride;oxido formate

dipotassium;(1S)-1-[1-[[5-[4-[2-[(1R,5S)-3-azabicyclo[3.1.0]hexan-6-yl]ethynyl]phenyl]-1,2-oxazol-3-yl]methyl]imidazol-2-yl]ethanol;butyl 3-[(1S,5R)-6-[2-[4-[3-[[2-[(1S)-1-hydroxyethyl]imidazol-1-yl]methyl]-1,2-oxazol-5-yl]phenyl]ethynyl]-3-azabicyclo[3.1.0]hexan-3-yl]propanoate;butyl prop-2-enoate;hydride;oxido formate (PubChem CID 163662466) has the molecular formula C59H70K2N8O11 and a molecular weight of 1145.45 g/mol. Its IUPAC name is dipotassium;(1S)-1-[1-[[5-[4-[2-[(1R,5S)-3-azabicyclo[3.1.0]hexan-6-yl]ethynyl]phenyl]-1,2-oxazol-3-yl]methyl]imidazol-2-yl]ethanol;butyl 3-[(1S,5R)-6-[2-[4-[3-[[2-[(1S)-1-hydroxyethyl]imidazol-1-yl]methyl]-1,2-oxazol-5-yl]phenyl]ethynyl]-3-azabicyclo[3.1.0]hexan-3-yl]propanoate;butyl prop-2-enoate;hydride;oxido formate.

Molecular Properties

• Compound Name: dipotassium;(1S)-1-[1-[[5-[4-[2-[(1R,5S)-3-azabicyclo[3.1.0]hexan-6-yl]ethynyl]phenyl]-1,2-oxazol-3-yl]methyl]imidazol-2-yl]ethanol;butyl 3-[(1S,5R)-6-[2-[4-[3-[[2-[(1S)-1-hydroxyethyl]imidazol-1-yl]methyl]-1,2-oxazol-5-yl]phenyl]ethynyl]-3-azabicyclo[3.1.0]hexan-3-yl]propanoate;butyl prop-2-enoate;hydride;oxido formate
• PubChem CID: 163662466
• Molecular Formula: C59H70K2N8O11
• Molecular Weight: 1145.45 g/mol
• Exact Mass: 1144.44
• IUPAC Name: dipotassium;(1S)-1-[1-[[5-[4-[2-[(1R,5S)-3-azabicyclo[3.1.0]hexan-6-yl]ethynyl]phenyl]-1,2-oxazol-3-yl]methyl]imidazol-2-yl]ethanol;butyl 3-[(1S,5R)-6-[2-[4-[3-[[2-[(1S)-1-hydroxyethyl]imidazol-1-yl]methyl]-1,2-oxazol-5-yl]phenyl]ethynyl]-3-azabicyclo[3.1.0]hexan-3-yl]propanoate;butyl prop-2-enoate;hydride;oxido formate
• SMILES: C=CC(=O)OCCCC.CCCCOC(=O)CCN1C[C@@H]2C(C#Cc3ccc(-c4cc(Cn5ccnc5[C@H](C)O)no4)cc3)[C@@H]2C1.C[C@H](O)c1nccn1Cc1cc(-c2ccc(C#CC3[C@H]4CNC[C@@H]34)cc2)on1.O=CO[O-].[H-].[K+].[K+]
• InChI: InChI=1S/C29H34N4O4.C22H22N4O2.C7H12O2.CH2O3.2K.H/c1-3-4-15-36-28(35)11-13-32-18-25-24(26(25)19-32)10-7-21-5-8-22(9-6-21)27-16-23(31-37-27)17-33-14-12-30-29(33)20(2)34;1-14(27)22-24-8-9-26(22)13-17-10-21(28-25-17)16-5-2-15(3-6-16)4-7-18-19-11-23-12-20(18)19;1-3-5-6-9-7(8)4-2;2-1-4-3;;;/h5-6,8-9,12,14,16,20,24-26,34H,3-4,11,13,15,17-19H2,1-2H3;2-3,5-6,8-10,14,18-20,23,27H,11-13H2,1H3;4H,2-3,5-6H2,1H3;1,3H;;;/q;;;;2*+1;-1/p-1/t20-,24?,25-,26+;14-,18?,19-,20+;;;;;/m00...../s1
• InChIKey: ICJGVDOQIYCEMW-SKJHENNLSA-M
• XLogP: 0.43
• TPSA: 245.39 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 19
• Rotatable Bonds: 19
• Heavy Atoms: 80
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1145.45
LogP ≤ 5	0.43
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	19

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'peroxide', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of dipotassium;(1S)-1-[1-[[5-[4-[2-[(1R,5S)-3-azabicyclo[3.1.0]hexan-6-yl]ethynyl]phenyl]-1,2-oxazol-3-yl]methyl]imidazol-2-yl]ethanol;butyl 3-[(1S,5R)-6-[2-[4-[3-[[2-[(1S)-1-hydroxyethyl]imidazol-1-yl]methyl]-1,2-oxazol-5-yl]phenyl]ethynyl]-3-azabicyclo[3.1.0]hexan-3-yl]propanoate;butyl prop-2-enoate;hydride;oxido formate?

The IUPAC name of dipotassium;(1S)-1-[1-[[5-[4-[2-[(1R,5S)-3-azabicyclo[3.1.0]hexan-6-yl]ethynyl]phenyl]-1,2-oxazol-3-yl]methyl]imidazol-2-yl]ethanol;butyl 3-[(1S,5R)-6-[2-[4-[3-[[2-[(1S)-1-hydroxyethyl]imidazol-1-yl]methyl]-1,2-oxazol-5-yl]phenyl]ethynyl]-3-azabicyclo[3.1.0]hexan-3-yl]propanoate;butyl prop-2-enoate;hydride;oxido formate (CID 163662466) is dipotassium;(1S)-1-[1-[[5-[4-[2-[(1R,5S)-3-azabicyclo[3.1.0]hexan-6-yl]ethynyl]phenyl]-1,2-oxazol-3-yl]methyl]imidazol-2-yl]ethanol;butyl 3-[(1S,5R)-6-[2-[4-[3-[[2-[(1S)-1-hydroxyethyl]imidazol-1-yl]methyl]-1,2-oxazol-5-yl]phenyl]ethynyl]-3-azabicyclo[3.1.0]hexan-3-yl]propanoate;butyl prop-2-enoate;hydride;oxido formate.

What is the SMILES notation for dipotassium;(1S)-1-[1-[[5-[4-[2-[(1R,5S)-3-azabicyclo[3.1.0]hexan-6-yl]ethynyl]phenyl]-1,2-oxazol-3-yl]methyl]imidazol-2-yl]ethanol;butyl 3-[(1S,5R)-6-[2-[4-[3-[[2-[(1S)-1-hydroxyethyl]imidazol-1-yl]methyl]-1,2-oxazol-5-yl]phenyl]ethynyl]-3-azabicyclo[3.1.0]hexan-3-yl]propanoate;butyl prop-2-enoate;hydride;oxido formate?

The canonical SMILES for dipotassium;(1S)-1-[1-[[5-[4-[2-[(1R,5S)-3-azabicyclo[3.1.0]hexan-6-yl]ethynyl]phenyl]-1,2-oxazol-3-yl]methyl]imidazol-2-yl]ethanol;butyl 3-[(1S,5R)-6-[2-[4-[3-[[2-[(1S)-1-hydroxyethyl]imidazol-1-yl]methyl]-1,2-oxazol-5-yl]phenyl]ethynyl]-3-azabicyclo[3.1.0]hexan-3-yl]propanoate;butyl prop-2-enoate;hydride;oxido formate is C=CC(=O)OCCCC.CCCCOC(=O)CCN1C[C@@H]2C(C#Cc3ccc(-c4cc(Cn5ccnc5[C@H](C)O)no4)cc3)[C@@H]2C1.C[C@H](O)c1nccn1Cc1cc(-c2ccc(C#CC3[C@H]4CNC[C@@H]34)cc2)on1.O=CO[O-].[H-].[K+].[K+].

What is the InChIKey of dipotassium;(1S)-1-[1-[[5-[4-[2-[(1R,5S)-3-azabicyclo[3.1.0]hexan-6-yl]ethynyl]phenyl]-1,2-oxazol-3-yl]methyl]imidazol-2-yl]ethanol;butyl 3-[(1S,5R)-6-[2-[4-[3-[[2-[(1S)-1-hydroxyethyl]imidazol-1-yl]methyl]-1,2-oxazol-5-yl]phenyl]ethynyl]-3-azabicyclo[3.1.0]hexan-3-yl]propanoate;butyl prop-2-enoate;hydride;oxido formate?

The InChIKey is ICJGVDOQIYCEMW-SKJHENNLSA-M. The full InChI is InChI=1S/C29H34N4O4.C22H22N4O2.C7H12O2.CH2O3.2K.H/c1-3-4-15-36-28(35)11-13-32-18-25-24(26(25)19-32)10-7-21-5-8-22(9-6-21)27-16-23(31-37-27)17-33-14-12-30-29(33)20(2)34;1-14(27)22-24-8-9-26(22)13-17-10-21(28-25-17)16-5-2-15(3-6-16)4-7-18-19-11-23-12-20(18)19;1-3-5-6-9-7(8)4-2;2-1-4-3;;;/h5-6,8-9,12,14,16,20,24-26,34H,3-4,11,13,15,17-19H2,1-2H3;2-3,5-6,8-10,14,18-20,23,27H,11-13H2,1H3;4H,2-3,5-6H2,1H3;1,3H;;;/q;;;;2*+1;-1/p-1/t20-,24?,25-,26+;14-,18?,19-,20+;;;;;/m00...../s1.

What are the key properties of dipotassium;(1S)-1-[1-[[5-[4-[2-[(1R,5S)-3-azabicyclo[3.1.0]hexan-6-yl]ethynyl]phenyl]-1,2-oxazol-3-yl]methyl]imidazol-2-yl]ethanol;butyl 3-[(1S,5R)-6-[2-[4-[3-[[2-[(1S)-1-hydroxyethyl]imidazol-1-yl]methyl]-1,2-oxazol-5-yl]phenyl]ethynyl]-3-azabicyclo[3.1.0]hexan-3-yl]propanoate;butyl prop-2-enoate;hydride;oxido formate?

dipotassium;(1S)-1-[1-[[5-[4-[2-[(1R,5S)-3-azabicyclo[3.1.0]hexan-6-yl]ethynyl]phenyl]-1,2-oxazol-3-yl]methyl]imidazol-2-yl]ethanol;butyl 3-[(1S,5R)-6-[2-[4-[3-[[2-[(1S)-1-hydroxyethyl]imidazol-1-yl]methyl]-1,2-oxazol-5-yl]phenyl]ethynyl]-3-azabicyclo[3.1.0]hexan-3-yl]propanoate;butyl prop-2-enoate;hydride;oxido formate has a molecular weight of 1145.45 g/mol, XLogP of 0.43, 19 rotatable bonds, 3 hydrogen bond donors, and 19 hydrogen bond acceptors.

Where does this data come from?

All data for dipotassium;(1S)-1-[1-[[5-[4-[2-[(1R,5S)-3-azabicyclo[3.1.0]hexan-6-yl]ethynyl]phenyl]-1,2-oxazol-3-yl]methyl]imidazol-2-yl]ethanol;butyl 3-[(1S,5R)-6-[2-[4-[3-[[2-[(1S)-1-hydroxyethyl]imidazol-1-yl]methyl]-1,2-oxazol-5-yl]phenyl]ethynyl]-3-azabicyclo[3.1.0]hexan-3-yl]propanoate;butyl prop-2-enoate;hydride;oxido formate is sourced from PubChem (CID 163662466), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).