[2-[(4-azido-2,3,5,6-tetrafluorobenzoyl)amino]-3-(4-hydroxyphenyl)propanoyl] 4-[2-[(4-azido-2,3,5,6-tetrafluorobenzoyl)amino]-3-(4-hydroxyphenyl)propanoyl]oxy-4-iminobutanoate

C36H23F8N9O9 — CID 21151167

IUPAC[2-[(4-azido-2,3,5,6-tetrafluorobenzoyl)amino]-3-(4-hydroxyphenyl)propanoyl] 4-[2-[(4-azido-2,3,5,6-tetrafluorobenzoyl)amino]-3-(4-hydroxyphenyl)propanoyl]oxy-4-iminobutanoate
SMILES[H]/N=C(\CCC(=O)OC(=O)C(Cc1ccc(O)cc1)NC(=O)c1c(F)c(F)c(N=[N+]=[N-])c(F)c1F)OC(=O)C(Cc1ccc(O)cc1)NC(=O)c1c(F)c(F)c(N=[N+]=[N-])c(F)c1F
InChIInChI=1S/C36H23F8N9O9/c37-23-21(24(38)28(42)31(27(23)41)50-52-46)33(57)48-17(11-13-1-5-15(54)6-2-13)35(59)61-19(45)9-10-20(56)62-36(60)18(12-14-3-7-16(55)8-4-14)49-34(58)22-25(39)29(43)32(51-53-47)30(44)26(22)40/h1-8,17-18,45,54-55H,9-12H2,(H,48,57)(H,49,58)/b45-19+
InChIKeyYVRSWBHHNPOYFG-BIXZQIBGSA-N
MW877.62 g/mol
LogP6.85
Rot. Bonds15

About [2-[(4-azido-2,3,5,6-tetrafluorobenzoyl)amino]-3-(4-hydroxyphenyl)propanoyl] 4-[2-[(4-azido-2,3,5,6-tetrafluorobenzoyl)amino]-3-(4-hydroxyphenyl)propanoyl]oxy-4-iminobutanoate

[2-[(4-azido-2,3,5,6-tetrafluorobenzoyl)amino]-3-(4-hydroxyphenyl)propanoyl] 4-[2-[(4-azido-2,3,5,6-tetrafluorobenzoyl)amino]-3-(4-hydroxyphenyl)propanoyl]oxy-4-iminobutanoate (PubChem CID 21151167) has the molecular formula C36H23F8N9O9 and a molecular weight of 877.62 g/mol. Its IUPAC name is [2-[(4-azido-2,3,5,6-tetrafluorobenzoyl)amino]-3-(4-hydroxyphenyl)propanoyl] 4-[2-[(4-azido-2,3,5,6-tetrafluorobenzoyl)amino]-3-(4-hydroxyphenyl)propanoyl]oxy-4-iminobutanoate.

Molecular Properties

Compound Name[2-[(4-azido-2,3,5,6-tetrafluorobenzoyl)amino]-3-(4-hydroxyphenyl)propanoyl] 4-[2-[(4-azido-2,3,5,6-tetrafluorobenzoyl)amino]-3-(4-hydroxyphenyl)propanoyl]oxy-4-iminobutanoate
PubChem CID21151167
Molecular FormulaC36H23F8N9O9
Molecular Weight877.62 g/mol
Exact Mass877.15
IUPAC Name[2-[(4-azido-2,3,5,6-tetrafluorobenzoyl)amino]-3-(4-hydroxyphenyl)propanoyl] 4-[2-[(4-azido-2,3,5,6-tetrafluorobenzoyl)amino]-3-(4-hydroxyphenyl)propanoyl]oxy-4-iminobutanoate
SMILES[H]/N=C(\CCC(=O)OC(=O)C(Cc1ccc(O)cc1)NC(=O)c1c(F)c(F)c(N=[N+]=[N-])c(F)c1F)OC(=O)C(Cc1ccc(O)cc1)NC(=O)c1c(F)c(F)c(N=[N+]=[N-])c(F)c1F
InChIInChI=1S/C36H23F8N9O9/c37-23-21(24(38)28(42)31(27(23)41)50-52-46)33(57)48-17(11-13-1-5-15(54)6-2-13)35(59)61-19(45)9-10-20(56)62-36(60)18(12-14-3-7-16(55)8-4-14)49-34(58)22-25(39)29(43)32(51-53-47)30(44)26(22)40/h1-8,17-18,45,54-55H,9-12H2,(H,48,57)(H,49,58)/b45-19+
InChIKeyYVRSWBHHNPOYFG-BIXZQIBGSA-N
XLogP6.85
TPSA289.70 Ų
H-Bond Donors5
H-Bond Acceptors12
Rotatable Bonds15
Heavy Atoms62
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500877.62
LogP ≤ 56.85
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'Azido_group', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

Analyze [2-[(4-azido-2,3,5,6-tetrafluorobenzoyl)amino]-3-(4-hydroxyphenyl)propanoyl] 4-[2-[(4-azido-2,3,5,6-tetrafluorobenzoyl)amino]-3-(4-hydroxyphenyl)propanoyl]oxy-4-iminobutanoate with MolForge

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Related Compounds

2-[(4-azido-2,3,5,6-tetrafluorobenzoyl)amino]-3-(4-hydroxyphenyl)propanoic acid
CID 21151166
ethyl (2S)-2-[(2,6-difluorobenzoyl)amino]-3-(4-hydroxyphenyl)propanoate
CID 66843057
(2R)-2-[2-(4-azido-2,3,5,6-tetrafluorobenzoyl)hydrazinyl]-3-sulfanylpropanoic acid
CID 124669092
methyl (2S)-2-[[3,5-bis[[(2S)-3-(4-hydroxyphenyl)-1-methoxy-1-oxopropan-2-yl]carbamoyl]benzoyl]amino]-3-(4-hydroxyphenyl)propanoate
CID 139041889
2-[[4-[[1-carboxy-2-(4-hydroxyphenyl)ethyl]carbamoyl]benzoyl]amino]-3-(4-hydroxyphenyl)propanoic acid
CID 3417680
butyl (2S)-2-benzamido-3-(4-hydroxyphenyl)propanoate
CID 101068161
acetyl 2-(hydroxyamino)-3-(4-hydroxyphenyl)propanoate
CID 89373373
2-benzamido-3-(4-hydroxyphenyl)propanoate
CID 53456337
ethyl 3-(4-hydroxyphenyl)-2-[(2-iodoacetyl)amino]propanoate
CID 168727157
3-(4-hydroxyphenyl)-2-(3-methoxypropylcarbamoylamino)propanoic acid
CID 61194452
4-azido-2,3,5,6-tetrafluorobenzoic acid;4-(4-hydroxyphenyl)phenol;[4-(4-hydroxyphenyl)phenyl] 4-azido-2,3,5,6-tetrafluorobenzoate
CID 160587439
tert-butyl (2S)-2-benzamido-3-(4-hydroxyphenyl)propanoate
CID 139986804

Frequently Asked Questions

What is the IUPAC name of [2-[(4-azido-2,3,5,6-tetrafluorobenzoyl)amino]-3-(4-hydroxyphenyl)propanoyl] 4-[2-[(4-azido-2,3,5,6-tetrafluorobenzoyl)amino]-3-(4-hydroxyphenyl)propanoyl]oxy-4-iminobutanoate?
The IUPAC name of [2-[(4-azido-2,3,5,6-tetrafluorobenzoyl)amino]-3-(4-hydroxyphenyl)propanoyl] 4-[2-[(4-azido-2,3,5,6-tetrafluorobenzoyl)amino]-3-(4-hydroxyphenyl)propanoyl]oxy-4-iminobutanoate (CID 21151167) is [2-[(4-azido-2,3,5,6-tetrafluorobenzoyl)amino]-3-(4-hydroxyphenyl)propanoyl] 4-[2-[(4-azido-2,3,5,6-tetrafluorobenzoyl)amino]-3-(4-hydroxyphenyl)propanoyl]oxy-4-iminobutanoate.
What is the SMILES notation for [2-[(4-azido-2,3,5,6-tetrafluorobenzoyl)amino]-3-(4-hydroxyphenyl)propanoyl] 4-[2-[(4-azido-2,3,5,6-tetrafluorobenzoyl)amino]-3-(4-hydroxyphenyl)propanoyl]oxy-4-iminobutanoate?
The canonical SMILES for [2-[(4-azido-2,3,5,6-tetrafluorobenzoyl)amino]-3-(4-hydroxyphenyl)propanoyl] 4-[2-[(4-azido-2,3,5,6-tetrafluorobenzoyl)amino]-3-(4-hydroxyphenyl)propanoyl]oxy-4-iminobutanoate is [H]/N=C(\CCC(=O)OC(=O)C(Cc1ccc(O)cc1)NC(=O)c1c(F)c(F)c(N=[N+]=[N-])c(F)c1F)OC(=O)C(Cc1ccc(O)cc1)NC(=O)c1c(F)c(F)c(N=[N+]=[N-])c(F)c1F.
What is the InChIKey of [2-[(4-azido-2,3,5,6-tetrafluorobenzoyl)amino]-3-(4-hydroxyphenyl)propanoyl] 4-[2-[(4-azido-2,3,5,6-tetrafluorobenzoyl)amino]-3-(4-hydroxyphenyl)propanoyl]oxy-4-iminobutanoate?
The InChIKey is YVRSWBHHNPOYFG-BIXZQIBGSA-N. The full InChI is InChI=1S/C36H23F8N9O9/c37-23-21(24(38)28(42)31(27(23)41)50-52-46)33(57)48-17(11-13-1-5-15(54)6-2-13)35(59)61-19(45)9-10-20(56)62-36(60)18(12-14-3-7-16(55)8-4-14)49-34(58)22-25(39)29(43)32(51-53-47)30(44)26(22)40/h1-8,17-18,45,54-55H,9-12H2,(H,48,57)(H,49,58)/b45-19+.
What are the key properties of [2-[(4-azido-2,3,5,6-tetrafluorobenzoyl)amino]-3-(4-hydroxyphenyl)propanoyl] 4-[2-[(4-azido-2,3,5,6-tetrafluorobenzoyl)amino]-3-(4-hydroxyphenyl)propanoyl]oxy-4-iminobutanoate?
[2-[(4-azido-2,3,5,6-tetrafluorobenzoyl)amino]-3-(4-hydroxyphenyl)propanoyl] 4-[2-[(4-azido-2,3,5,6-tetrafluorobenzoyl)amino]-3-(4-hydroxyphenyl)propanoyl]oxy-4-iminobutanoate has a molecular weight of 877.62 g/mol, XLogP of 6.85, 15 rotatable bonds, 5 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[(4-azido-2,3,5,6-tetrafluorobenzoyl)amino]-3-(4-hydroxyphenyl)propanoyl] 4-[2-[(4-azido-2,3,5,6-tetrafluorobenzoyl)amino]-3-(4-hydroxyphenyl)propanoyl]oxy-4-iminobutanoate is sourced from PubChem (CID 21151167), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).