5-(2-azidoethoxymethyl)-2-[2-[[4-(4-fluorophenoxy)benzoyl]amino]acetyl]-2-azabicyclo[3.1.0]hexane-3-carboxylic acid

C24H24FN5O6 — CID 175937745

IUPAC5-(2-azidoethoxymethyl)-2-[2-[[4-(4-fluorophenoxy)benzoyl]amino]acetyl]-2-azabicyclo[3.1.0]hexane-3-carboxylic acid
SMILES[N-]=[N+]=NCCOCC12CC(C(=O)O)N(C(=O)CNC(=O)c3ccc(Oc4ccc(F)cc4)cc3)C1C2
InChIInChI=1S/C24H24FN5O6/c25-16-3-7-18(8-4-16)36-17-5-1-15(2-6-17)22(32)27-13-21(31)30-19(23(33)34)11-24(12-20(24)30)14-35-10-9-28-29-26/h1-8,19-20H,9-14H2,(H,27,32)(H,33,34)
InChIKeyPKKDQZVQXMAXEN-UHFFFAOYSA-N
MW497.48 g/mol
LogP3.12
Rot. Bonds11

About 5-(2-azidoethoxymethyl)-2-[2-[[4-(4-fluorophenoxy)benzoyl]amino]acetyl]-2-azabicyclo[3.1.0]hexane-3-carboxylic acid

5-(2-azidoethoxymethyl)-2-[2-[[4-(4-fluorophenoxy)benzoyl]amino]acetyl]-2-azabicyclo[3.1.0]hexane-3-carboxylic acid (PubChem CID 175937745) has the molecular formula C24H24FN5O6 and a molecular weight of 497.48 g/mol. Its IUPAC name is 5-(2-azidoethoxymethyl)-2-[2-[[4-(4-fluorophenoxy)benzoyl]amino]acetyl]-2-azabicyclo[3.1.0]hexane-3-carboxylic acid.

Molecular Properties

Compound Name5-(2-azidoethoxymethyl)-2-[2-[[4-(4-fluorophenoxy)benzoyl]amino]acetyl]-2-azabicyclo[3.1.0]hexane-3-carboxylic acid
PubChem CID175937745
Molecular FormulaC24H24FN5O6
Molecular Weight497.48 g/mol
Exact Mass497.17
IUPAC Name5-(2-azidoethoxymethyl)-2-[2-[[4-(4-fluorophenoxy)benzoyl]amino]acetyl]-2-azabicyclo[3.1.0]hexane-3-carboxylic acid
SMILES[N-]=[N+]=NCCOCC12CC(C(=O)O)N(C(=O)CNC(=O)c3ccc(Oc4ccc(F)cc4)cc3)C1C2
InChIInChI=1S/C24H24FN5O6/c25-16-3-7-18(8-4-16)36-17-5-1-15(2-6-17)22(32)27-13-21(31)30-19(23(33)34)11-24(12-20(24)30)14-35-10-9-28-29-26/h1-8,19-20H,9-14H2,(H,27,32)(H,33,34)
InChIKeyPKKDQZVQXMAXEN-UHFFFAOYSA-N
XLogP3.12
TPSA153.93 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500497.48
LogP ≤ 53.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Azido_group', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_3', 'substructure': 'N/A'}

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Related Compounds

[5-[1-[[(1S,3S,5R)-5-(2-aminoethoxymethyl)-2-[2-[[4-(4-fluorophenoxy)benzoyl]amino]acetyl]-2-azabicyclo[3.1.0]hexane-3-carbonyl]amino]ethyl]thiophene-3-carboximidoyl]carbamic acid
CID 170166700
(1S,3S,5R,6S)-2-[2-[[3-(4-fluorophenoxy)benzoyl]amino]acetyl]-5,6-dimethyl-2-azabicyclo[3.1.0]hexane-3-carboxylic acid
CID 174195435
5-(oxan-2-yloxymethyl)-2-[2-[(4-phenoxybenzoyl)amino]acetyl]-2-azabicyclo[3.1.0]hexane-3-carboxamide
CID 175926848
(1S,3S,5R)-N-[1-(5-carbamimidoylthiophen-2-yl)ethyl]-2-[2-[[4-(4-fluorophenoxy)benzoyl]amino]acetyl]-5-(methoxymethyl)-2-azabicyclo[3.1.0]hexane-3-carboxamide
CID 170164737
(1S,3S,5R)-N-[(1R)-1-(5-carbamimidoylthiophen-2-yl)ethyl]-2-[2-[[4-(4-fluorophenoxy)benzoyl]amino]acetyl]-5-(hydroxymethyl)-2-azabicyclo[3.1.0]hexane-3-carboxamide
CID 169198601
(1S,3S,5R)-N-[1-(4-carbamimidoylthiophen-2-yl)ethyl]-2-[2-[[4-(4-fluorophenoxy)benzoyl]amino]acetyl]-5-(hydroxymethyl)-2-azabicyclo[3.1.0]hexane-3-carboxamide
CID 170164757
[2-[2-[[(1S,3S,5R)-2-[2-[[4-(4-fluorophenoxy)benzoyl]amino]acetyl]-3-[[(1R)-1-[4-[N-[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]thiophen-2-yl]ethyl]carbamoyl]-2-azabicyclo[3.1.0]hexan-5-yl]methoxy]ethylamino]-2-oxoethyl]-[(2S,3S,4S,5S)-2,3,4,5-tetrahydroxyhexyl]carbamic acid
CID 170165231
(2S,4R)-4-fluoro-4-(methoxymethyl)-1-[2-[(4-phenoxybenzoyl)amino]acetyl]pyrrolidine-2-carboxylic acid
CID 163226255
methyl (1S,3S,5S)-5-methyl-2-[2-[[4-[4-(methylsulfonimidoyl)phenoxy]benzoyl]amino]acetyl]-2-azabicyclo[3.1.0]hexane-3-carboxylate
CID 163226657
N-[2-[(3S,5R)-3-formyl-5-methyl-2-azabicyclo[3.1.0]hexan-2-yl]-2-oxoethyl]-4-(4-methylphenoxy)benzamide
CID 169197709
(2S)-4-hydroxy-1-[2-[(4-phenoxybenzoyl)amino]acetyl]pyrrolidine-2-carboxylic acid
CID 175438606
(2S)-4-(difluoromethylidene)-1-[2-[(4-phenoxybenzoyl)amino]acetyl]pyrrolidine-2-carboxylic acid
CID 163226671

Frequently Asked Questions

What is the IUPAC name of 5-(2-azidoethoxymethyl)-2-[2-[[4-(4-fluorophenoxy)benzoyl]amino]acetyl]-2-azabicyclo[3.1.0]hexane-3-carboxylic acid?
The IUPAC name of 5-(2-azidoethoxymethyl)-2-[2-[[4-(4-fluorophenoxy)benzoyl]amino]acetyl]-2-azabicyclo[3.1.0]hexane-3-carboxylic acid (CID 175937745) is 5-(2-azidoethoxymethyl)-2-[2-[[4-(4-fluorophenoxy)benzoyl]amino]acetyl]-2-azabicyclo[3.1.0]hexane-3-carboxylic acid.
What is the SMILES notation for 5-(2-azidoethoxymethyl)-2-[2-[[4-(4-fluorophenoxy)benzoyl]amino]acetyl]-2-azabicyclo[3.1.0]hexane-3-carboxylic acid?
The canonical SMILES for 5-(2-azidoethoxymethyl)-2-[2-[[4-(4-fluorophenoxy)benzoyl]amino]acetyl]-2-azabicyclo[3.1.0]hexane-3-carboxylic acid is [N-]=[N+]=NCCOCC12CC(C(=O)O)N(C(=O)CNC(=O)c3ccc(Oc4ccc(F)cc4)cc3)C1C2.
What is the InChIKey of 5-(2-azidoethoxymethyl)-2-[2-[[4-(4-fluorophenoxy)benzoyl]amino]acetyl]-2-azabicyclo[3.1.0]hexane-3-carboxylic acid?
The InChIKey is PKKDQZVQXMAXEN-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H24FN5O6/c25-16-3-7-18(8-4-16)36-17-5-1-15(2-6-17)22(32)27-13-21(31)30-19(23(33)34)11-24(12-20(24)30)14-35-10-9-28-29-26/h1-8,19-20H,9-14H2,(H,27,32)(H,33,34).
What are the key properties of 5-(2-azidoethoxymethyl)-2-[2-[[4-(4-fluorophenoxy)benzoyl]amino]acetyl]-2-azabicyclo[3.1.0]hexane-3-carboxylic acid?
5-(2-azidoethoxymethyl)-2-[2-[[4-(4-fluorophenoxy)benzoyl]amino]acetyl]-2-azabicyclo[3.1.0]hexane-3-carboxylic acid has a molecular weight of 497.48 g/mol, XLogP of 3.12, 11 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(2-azidoethoxymethyl)-2-[2-[[4-(4-fluorophenoxy)benzoyl]amino]acetyl]-2-azabicyclo[3.1.0]hexane-3-carboxylic acid is sourced from PubChem (CID 175937745), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).