(2S)-1-[(1S,5R)-6-[2-[4-[3-[(1R)-2-amino-1-[2-[(1S)-1-hydroxyethyl]imidazol-1-yl]ethyl]-1,2-oxazol-5-yl]phenyl]ethynyl]-3-azabicyclo[3.1.0]hexan-3-yl]propan-2-ol

C26H31N5O3 — CID 162425512

IUPAC(2S)-1-[(1S,5R)-6-[2-[4-[3-[(1R)-2-amino-1-[2-[(1S)-1-hydroxyethyl]imidazol-1-yl]ethyl]-1,2-oxazol-5-yl]phenyl]ethynyl]-3-azabicyclo[3.1.0]hexan-3-yl]propan-2-ol
SMILESC[C@H](O)CN1C[C@@H]2C(C#Cc3ccc(-c4cc([C@@H](CN)n5ccnc5[C@H](C)O)no4)cc3)[C@@H]2C1
InChIInChI=1S/C26H31N5O3/c1-16(32)13-30-14-21-20(22(21)15-30)8-5-18-3-6-19(7-4-18)25-11-23(29-34-25)24(12-27)31-10-9-28-26(31)17(2)33/h3-4,6-7,9-11,16-17,20-22,24,32-33H,12-15,27H2,1-2H3/t16-,17-,20?,21-,22+,24+/m0/s1
InChIKeyUAIKPGUUJLWHLP-RYOKVXPHSA-N
MW461.57 g/mol
LogP2.05
Rot. Bonds7

About (2S)-1-[(1S,5R)-6-[2-[4-[3-[(1R)-2-amino-1-[2-[(1S)-1-hydroxyethyl]imidazol-1-yl]ethyl]-1,2-oxazol-5-yl]phenyl]ethynyl]-3-azabicyclo[3.1.0]hexan-3-yl]propan-2-ol

(2S)-1-[(1S,5R)-6-[2-[4-[3-[(1R)-2-amino-1-[2-[(1S)-1-hydroxyethyl]imidazol-1-yl]ethyl]-1,2-oxazol-5-yl]phenyl]ethynyl]-3-azabicyclo[3.1.0]hexan-3-yl]propan-2-ol (PubChem CID 162425512) has the molecular formula C26H31N5O3 and a molecular weight of 461.57 g/mol. Its IUPAC name is (2S)-1-[(1S,5R)-6-[2-[4-[3-[(1R)-2-amino-1-[2-[(1S)-1-hydroxyethyl]imidazol-1-yl]ethyl]-1,2-oxazol-5-yl]phenyl]ethynyl]-3-azabicyclo[3.1.0]hexan-3-yl]propan-2-ol.

Molecular Properties

Compound Name(2S)-1-[(1S,5R)-6-[2-[4-[3-[(1R)-2-amino-1-[2-[(1S)-1-hydroxyethyl]imidazol-1-yl]ethyl]-1,2-oxazol-5-yl]phenyl]ethynyl]-3-azabicyclo[3.1.0]hexan-3-yl]propan-2-ol
PubChem CID162425512
Molecular FormulaC26H31N5O3
Molecular Weight461.57 g/mol
Exact Mass461.24
IUPAC Name(2S)-1-[(1S,5R)-6-[2-[4-[3-[(1R)-2-amino-1-[2-[(1S)-1-hydroxyethyl]imidazol-1-yl]ethyl]-1,2-oxazol-5-yl]phenyl]ethynyl]-3-azabicyclo[3.1.0]hexan-3-yl]propan-2-ol
SMILESC[C@H](O)CN1C[C@@H]2C(C#Cc3ccc(-c4cc([C@@H](CN)n5ccnc5[C@H](C)O)no4)cc3)[C@@H]2C1
InChIInChI=1S/C26H31N5O3/c1-16(32)13-30-14-21-20(22(21)15-30)8-5-18-3-6-19(7-4-18)25-11-23(29-34-25)24(12-27)31-10-9-28-26(31)17(2)33/h3-4,6-7,9-11,16-17,20-22,24,32-33H,12-15,27H2,1-2H3/t16-,17-,20?,21-,22+,24+/m0/s1
InChIKeyUAIKPGUUJLWHLP-RYOKVXPHSA-N
XLogP2.05
TPSA113.57 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500461.57
LogP ≤ 52.05
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze (2S)-1-[(1S,5R)-6-[2-[4-[3-[(1R)-2-amino-1-[2-[(1S)-1-hydroxyethyl]imidazol-1-yl]ethyl]-1,2-oxazol-5-yl]phenyl]ethynyl]-3-azabicyclo[3.1.0]hexan-3-yl]propan-2-ol with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2S)-1-[(1S,5R)-6-[2-[4-[3-[(1R)-2-amino-1-[2-[(1S)-1-hydroxyethyl]imidazol-1-yl]ethyl]-1,2-oxazol-5-yl]phenyl]ethynyl]-3-azabicyclo[3.1.0]hexan-3-yl]propan-2-ol?
The IUPAC name of (2S)-1-[(1S,5R)-6-[2-[4-[3-[(1R)-2-amino-1-[2-[(1S)-1-hydroxyethyl]imidazol-1-yl]ethyl]-1,2-oxazol-5-yl]phenyl]ethynyl]-3-azabicyclo[3.1.0]hexan-3-yl]propan-2-ol (CID 162425512) is (2S)-1-[(1S,5R)-6-[2-[4-[3-[(1R)-2-amino-1-[2-[(1S)-1-hydroxyethyl]imidazol-1-yl]ethyl]-1,2-oxazol-5-yl]phenyl]ethynyl]-3-azabicyclo[3.1.0]hexan-3-yl]propan-2-ol.
What is the SMILES notation for (2S)-1-[(1S,5R)-6-[2-[4-[3-[(1R)-2-amino-1-[2-[(1S)-1-hydroxyethyl]imidazol-1-yl]ethyl]-1,2-oxazol-5-yl]phenyl]ethynyl]-3-azabicyclo[3.1.0]hexan-3-yl]propan-2-ol?
The canonical SMILES for (2S)-1-[(1S,5R)-6-[2-[4-[3-[(1R)-2-amino-1-[2-[(1S)-1-hydroxyethyl]imidazol-1-yl]ethyl]-1,2-oxazol-5-yl]phenyl]ethynyl]-3-azabicyclo[3.1.0]hexan-3-yl]propan-2-ol is C[C@H](O)CN1C[C@@H]2C(C#Cc3ccc(-c4cc([C@@H](CN)n5ccnc5[C@H](C)O)no4)cc3)[C@@H]2C1.
What is the InChIKey of (2S)-1-[(1S,5R)-6-[2-[4-[3-[(1R)-2-amino-1-[2-[(1S)-1-hydroxyethyl]imidazol-1-yl]ethyl]-1,2-oxazol-5-yl]phenyl]ethynyl]-3-azabicyclo[3.1.0]hexan-3-yl]propan-2-ol?
The InChIKey is UAIKPGUUJLWHLP-RYOKVXPHSA-N. The full InChI is InChI=1S/C26H31N5O3/c1-16(32)13-30-14-21-20(22(21)15-30)8-5-18-3-6-19(7-4-18)25-11-23(29-34-25)24(12-27)31-10-9-28-26(31)17(2)33/h3-4,6-7,9-11,16-17,20-22,24,32-33H,12-15,27H2,1-2H3/t16-,17-,20?,21-,22+,24+/m0/s1.
What are the key properties of (2S)-1-[(1S,5R)-6-[2-[4-[3-[(1R)-2-amino-1-[2-[(1S)-1-hydroxyethyl]imidazol-1-yl]ethyl]-1,2-oxazol-5-yl]phenyl]ethynyl]-3-azabicyclo[3.1.0]hexan-3-yl]propan-2-ol?
(2S)-1-[(1S,5R)-6-[2-[4-[3-[(1R)-2-amino-1-[2-[(1S)-1-hydroxyethyl]imidazol-1-yl]ethyl]-1,2-oxazol-5-yl]phenyl]ethynyl]-3-azabicyclo[3.1.0]hexan-3-yl]propan-2-ol has a molecular weight of 461.57 g/mol, XLogP of 2.05, 7 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-[(1S,5R)-6-[2-[4-[3-[(1R)-2-amino-1-[2-[(1S)-1-hydroxyethyl]imidazol-1-yl]ethyl]-1,2-oxazol-5-yl]phenyl]ethynyl]-3-azabicyclo[3.1.0]hexan-3-yl]propan-2-ol is sourced from PubChem (CID 162425512), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).