(2R)-2-[(R)-2-azabicyclo[3.1.0]hexan-1-yl(ethenoxy)methyl]-N-[(2S)-1-(2-oxa-3-azabicyclo[2.2.2]oct-5-en-3-yl)-1-oxo-3-phenylpropan-2-yl]but-3-enamide

C27H33N3O4 — CID 163926458

IUPAC(2R)-2-[(R)-2-azabicyclo[3.1.0]hexan-1-yl(ethenoxy)methyl]-N-[(2S)-1-(2-oxa-3-azabicyclo[2.2.2]oct-5-en-3-yl)-1-oxo-3-phenylpropan-2-yl]but-3-enamide
SMILESC=CO[C@H]([C@@H](C=C)C(=O)N[C@@H](Cc1ccccc1)C(=O)N1OC2C=CC1CC2)C12CC1CCN2
InChIInChI=1S/C27H33N3O4/c1-3-22(24(33-4-2)27-17-19(27)14-15-28-27)25(31)29-23(16-18-8-6-5-7-9-18)26(32)30-20-10-12-21(34-30)13-11-20/h3-10,12,19-24,28H,1-2,11,13-17H2,(H,29,31)/t19?,20?,21?,22-,23+,24-,27?/m1/s1
InChIKeyREXCJTFRGFQENY-QISDHEAYSA-N
MW463.58 g/mol
LogP2.66
Rot. Bonds10

About (2R)-2-[(R)-2-azabicyclo[3.1.0]hexan-1-yl(ethenoxy)methyl]-N-[(2S)-1-(2-oxa-3-azabicyclo[2.2.2]oct-5-en-3-yl)-1-oxo-3-phenylpropan-2-yl]but-3-enamide

(2R)-2-[(R)-2-azabicyclo[3.1.0]hexan-1-yl(ethenoxy)methyl]-N-[(2S)-1-(2-oxa-3-azabicyclo[2.2.2]oct-5-en-3-yl)-1-oxo-3-phenylpropan-2-yl]but-3-enamide (PubChem CID 163926458) has the molecular formula C27H33N3O4 and a molecular weight of 463.58 g/mol. Its IUPAC name is (2R)-2-[(R)-2-azabicyclo[3.1.0]hexan-1-yl(ethenoxy)methyl]-N-[(2S)-1-(2-oxa-3-azabicyclo[2.2.2]oct-5-en-3-yl)-1-oxo-3-phenylpropan-2-yl]but-3-enamide.

Molecular Properties

Compound Name(2R)-2-[(R)-2-azabicyclo[3.1.0]hexan-1-yl(ethenoxy)methyl]-N-[(2S)-1-(2-oxa-3-azabicyclo[2.2.2]oct-5-en-3-yl)-1-oxo-3-phenylpropan-2-yl]but-3-enamide
PubChem CID163926458
Molecular FormulaC27H33N3O4
Molecular Weight463.58 g/mol
Exact Mass463.25
IUPAC Name(2R)-2-[(R)-2-azabicyclo[3.1.0]hexan-1-yl(ethenoxy)methyl]-N-[(2S)-1-(2-oxa-3-azabicyclo[2.2.2]oct-5-en-3-yl)-1-oxo-3-phenylpropan-2-yl]but-3-enamide
SMILESC=CO[C@H]([C@@H](C=C)C(=O)N[C@@H](Cc1ccccc1)C(=O)N1OC2C=CC1CC2)C12CC1CCN2
InChIInChI=1S/C27H33N3O4/c1-3-22(24(33-4-2)27-17-19(27)14-15-28-27)25(31)29-23(16-18-8-6-5-7-9-18)26(32)30-20-10-12-21(34-30)13-11-20/h3-10,12,19-24,28H,1-2,11,13-17H2,(H,29,31)/t19?,20?,21?,22-,23+,24-,27?/m1/s1
InChIKeyREXCJTFRGFQENY-QISDHEAYSA-N
XLogP2.66
TPSA79.90 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500463.58
LogP ≤ 52.66
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze (2R)-2-[(R)-2-azabicyclo[3.1.0]hexan-1-yl(ethenoxy)methyl]-N-[(2S)-1-(2-oxa-3-azabicyclo[2.2.2]oct-5-en-3-yl)-1-oxo-3-phenylpropan-2-yl]but-3-enamide with MolForge

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Related Compounds

(2S)-2-tert-butyl-2-[(1R,2R)-1-methoxy-2-methyl-3-[[(2S)-1-(2-oxa-3-azabicyclo[2.2.2]oct-5-en-3-yl)-1-oxo-3-phenylpropan-2-yl]amino]-3-oxopropyl]pyrrolidine-1-carboxylic acid
CID 90116838
tert-butyl (2S)-2-[1-methoxy-2-methyl-3-[[1-(2-oxa-3-azabicyclo[2.2.2]oct-5-en-3-yl)-1-oxo-3-phenylpropan-2-yl]amino]-3-oxopropyl]pyrrolidine-1-carboxylate
CID 138691866
N-[1-(cyclohexylamino)-1-oxo-3-phenylpropan-2-yl]-2-(1-hydroxyethyl)but-3-enamide
CID 123189621
methyl (2S)-1-[(2S)-3-phenyl-2-(prop-2-enoxycarbonylamino)propanoyl]pyrrolidine-2-carboxylate
CID 15484642
ethyl (2S)-2-[2-(1-hydroxyethyl)but-3-enoylamino]-3-phenylpropanoate
CID 135018453
benzyl (2R)-1-[(2S)-2-[[(2S)-2-[[9-oxo-9-[[(2S)-1-oxo-1-[[(2S)-1-oxo-3-phenyl-1-[(2R)-2-phenylmethoxycarbonylpyrrolidin-1-yl]propan-2-yl]amino]-3-phenylpropan-2-yl]amino]nonanoyl]amino]-3-phenylpropanoyl]amino]-3-phenylpropanoyl]pyrrolidine-2-carboxylate
CID 53473369
benzyl (2R)-1-[(2S)-2-[[(2R)-2-amino-3-phenylpropanoyl]amino]-3-phenylpropanoyl]pyrrolidine-2-carboxylate
CID 58726225
(2S)-2-amino-N-[(2S)-1-[(2R)-2-formylpyrrolidin-1-yl]-1-oxo-3-phenylpropan-2-yl]-3-phenylpropanamide
CID 90969126
benzyl (2R)-1-[(2S)-2-[[(2S)-2-amino-3-phenylpropanoyl]amino]-3-phenylpropanoyl]pyrrolidine-2-carboxylate;hydrochloride
CID 162304517
benzyl N-[(2S)-1-[(1S,4R)-2-oxa-3-azabicyclo[2.2.1]hept-5-en-3-yl]-1-oxopropan-2-yl]carbamate
CID 10040580
ethenyl (2S)-2-benzamido-3-phenylpropanoate
CID 90679313
(2S)-1-[(2S)-2-[[(2S)-2-[[(2S)-2-aminopropanoyl]amino]-3-methylbutanoyl]amino]-3-phenylpropanoyl]pyrrolidine-2-carboxylic acid
CID 102296394

Frequently Asked Questions

What is the IUPAC name of (2R)-2-[(R)-2-azabicyclo[3.1.0]hexan-1-yl(ethenoxy)methyl]-N-[(2S)-1-(2-oxa-3-azabicyclo[2.2.2]oct-5-en-3-yl)-1-oxo-3-phenylpropan-2-yl]but-3-enamide?
The IUPAC name of (2R)-2-[(R)-2-azabicyclo[3.1.0]hexan-1-yl(ethenoxy)methyl]-N-[(2S)-1-(2-oxa-3-azabicyclo[2.2.2]oct-5-en-3-yl)-1-oxo-3-phenylpropan-2-yl]but-3-enamide (CID 163926458) is (2R)-2-[(R)-2-azabicyclo[3.1.0]hexan-1-yl(ethenoxy)methyl]-N-[(2S)-1-(2-oxa-3-azabicyclo[2.2.2]oct-5-en-3-yl)-1-oxo-3-phenylpropan-2-yl]but-3-enamide.
What is the SMILES notation for (2R)-2-[(R)-2-azabicyclo[3.1.0]hexan-1-yl(ethenoxy)methyl]-N-[(2S)-1-(2-oxa-3-azabicyclo[2.2.2]oct-5-en-3-yl)-1-oxo-3-phenylpropan-2-yl]but-3-enamide?
The canonical SMILES for (2R)-2-[(R)-2-azabicyclo[3.1.0]hexan-1-yl(ethenoxy)methyl]-N-[(2S)-1-(2-oxa-3-azabicyclo[2.2.2]oct-5-en-3-yl)-1-oxo-3-phenylpropan-2-yl]but-3-enamide is C=CO[C@H]([C@@H](C=C)C(=O)N[C@@H](Cc1ccccc1)C(=O)N1OC2C=CC1CC2)C12CC1CCN2.
What is the InChIKey of (2R)-2-[(R)-2-azabicyclo[3.1.0]hexan-1-yl(ethenoxy)methyl]-N-[(2S)-1-(2-oxa-3-azabicyclo[2.2.2]oct-5-en-3-yl)-1-oxo-3-phenylpropan-2-yl]but-3-enamide?
The InChIKey is REXCJTFRGFQENY-QISDHEAYSA-N. The full InChI is InChI=1S/C27H33N3O4/c1-3-22(24(33-4-2)27-17-19(27)14-15-28-27)25(31)29-23(16-18-8-6-5-7-9-18)26(32)30-20-10-12-21(34-30)13-11-20/h3-10,12,19-24,28H,1-2,11,13-17H2,(H,29,31)/t19?,20?,21?,22-,23+,24-,27?/m1/s1.
What are the key properties of (2R)-2-[(R)-2-azabicyclo[3.1.0]hexan-1-yl(ethenoxy)methyl]-N-[(2S)-1-(2-oxa-3-azabicyclo[2.2.2]oct-5-en-3-yl)-1-oxo-3-phenylpropan-2-yl]but-3-enamide?
(2R)-2-[(R)-2-azabicyclo[3.1.0]hexan-1-yl(ethenoxy)methyl]-N-[(2S)-1-(2-oxa-3-azabicyclo[2.2.2]oct-5-en-3-yl)-1-oxo-3-phenylpropan-2-yl]but-3-enamide has a molecular weight of 463.58 g/mol, XLogP of 2.66, 10 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-[(R)-2-azabicyclo[3.1.0]hexan-1-yl(ethenoxy)methyl]-N-[(2S)-1-(2-oxa-3-azabicyclo[2.2.2]oct-5-en-3-yl)-1-oxo-3-phenylpropan-2-yl]but-3-enamide is sourced from PubChem (CID 163926458), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).