4-[(1R,5S)-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]butanoic acid

C27H31N5O4 — CID 147870781

IUPAC4-[(1R,5S)-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]butanoic acid
SMILESC[C@H](O)c1nccn1[C@H](CN)c1cc(-c2ccc(C#CC3[C@H]4CN(CCCC(=O)O)C[C@@H]34)cc2)on1
InChIInChI=1S/C27H31N5O4/c1-17(33)27-29-10-12-32(27)24(14-28)23-13-25(36-30-23)19-7-4-18(5-8-19)6-9-20-21-15-31(16-22(20)21)11-2-3-26(34)35/h4-5,7-8,10,12-13,17,20-22,24,33H,2-3,11,14-16,28H2,1H3,(H,34,35)/t17-,20?,21-,22+,24+/m0/s1
InChIKeyHYOKYVZEQGFFBB-FVPMSFMYSA-N
MW489.58 g/mol
LogP2.53
Rot. Bonds9

About 4-[(1R,5S)-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]butanoic acid

4-[(1R,5S)-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]butanoic acid (PubChem CID 147870781) has the molecular formula C27H31N5O4 and a molecular weight of 489.58 g/mol. Its IUPAC name is 4-[(1R,5S)-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]butanoic acid.

Molecular Properties

Compound Name4-[(1R,5S)-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]butanoic acid
PubChem CID147870781
Molecular FormulaC27H31N5O4
Molecular Weight489.58 g/mol
Exact Mass489.24
IUPAC Name4-[(1R,5S)-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]butanoic acid
SMILESC[C@H](O)c1nccn1[C@H](CN)c1cc(-c2ccc(C#CC3[C@H]4CN(CCCC(=O)O)C[C@@H]34)cc2)on1
InChIInChI=1S/C27H31N5O4/c1-17(33)27-29-10-12-32(27)24(14-28)23-13-25(36-30-23)19-7-4-18(5-8-19)6-9-20-21-15-31(16-22(20)21)11-2-3-26(34)35/h4-5,7-8,10,12-13,17,20-22,24,33H,2-3,11,14-16,28H2,1H3,(H,34,35)/t17-,20?,21-,22+,24+/m0/s1
InChIKeyHYOKYVZEQGFFBB-FVPMSFMYSA-N
XLogP2.53
TPSA130.64 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500489.58
LogP ≤ 52.53
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-[(1R,5S)-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]butanoic acid?
The IUPAC name of 4-[(1R,5S)-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]butanoic acid (CID 147870781) is 4-[(1R,5S)-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]butanoic acid.
What is the SMILES notation for 4-[(1R,5S)-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]butanoic acid?
The canonical SMILES for 4-[(1R,5S)-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]butanoic acid is C[C@H](O)c1nccn1[C@H](CN)c1cc(-c2ccc(C#CC3[C@H]4CN(CCCC(=O)O)C[C@@H]34)cc2)on1.
What is the InChIKey of 4-[(1R,5S)-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]butanoic acid?
The InChIKey is HYOKYVZEQGFFBB-FVPMSFMYSA-N. The full InChI is InChI=1S/C27H31N5O4/c1-17(33)27-29-10-12-32(27)24(14-28)23-13-25(36-30-23)19-7-4-18(5-8-19)6-9-20-21-15-31(16-22(20)21)11-2-3-26(34)35/h4-5,7-8,10,12-13,17,20-22,24,33H,2-3,11,14-16,28H2,1H3,(H,34,35)/t17-,20?,21-,22+,24+/m0/s1.
What are the key properties of 4-[(1R,5S)-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]butanoic acid?
4-[(1R,5S)-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]butanoic acid has a molecular weight of 489.58 g/mol, XLogP of 2.53, 9 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(1R,5S)-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]butanoic acid is sourced from PubChem (CID 147870781), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).