(2,5-dihydroxypyrrol-1-yl) (2S)-2-[(4-azido-2,3,5,6-tetrafluorobenzoyl)amino]-3-(4-hydroxyphenyl)propanoate

C20H13F4N5O6 — CID 135988458

IUPAC(2,5-dihydroxypyrrol-1-yl) (2S)-2-[(4-azido-2,3,5,6-tetrafluorobenzoyl)amino]-3-(4-hydroxyphenyl)propanoate
SMILES[N-]=[N+]=Nc1c(F)c(F)c(C(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)On2c(O)ccc2O)c(F)c1F
InChIInChI=1S/C20H13F4N5O6/c21-14-13(15(22)17(24)18(16(14)23)27-28-25)19(33)26-10(7-8-1-3-9(30)4-2-8)20(34)35-29-11(31)5-6-12(29)32/h1-6,10,30-32H,7H2,(H,26,33)/t10-/m0/s1
InChIKeyLVKYKUCPTBTAPD-JTQLQIEISA-N
MW495.35 g/mol
LogP3.10
Rot. Bonds7

About (2,5-dihydroxypyrrol-1-yl) (2S)-2-[(4-azido-2,3,5,6-tetrafluorobenzoyl)amino]-3-(4-hydroxyphenyl)propanoate

(2,5-dihydroxypyrrol-1-yl) (2S)-2-[(4-azido-2,3,5,6-tetrafluorobenzoyl)amino]-3-(4-hydroxyphenyl)propanoate (PubChem CID 135988458) has the molecular formula C20H13F4N5O6 and a molecular weight of 495.35 g/mol. Its IUPAC name is (2,5-dihydroxypyrrol-1-yl) (2S)-2-[(4-azido-2,3,5,6-tetrafluorobenzoyl)amino]-3-(4-hydroxyphenyl)propanoate.

Molecular Properties

Compound Name(2,5-dihydroxypyrrol-1-yl) (2S)-2-[(4-azido-2,3,5,6-tetrafluorobenzoyl)amino]-3-(4-hydroxyphenyl)propanoate
PubChem CID135988458
Molecular FormulaC20H13F4N5O6
Molecular Weight495.35 g/mol
Exact Mass495.08
IUPAC Name(2,5-dihydroxypyrrol-1-yl) (2S)-2-[(4-azido-2,3,5,6-tetrafluorobenzoyl)amino]-3-(4-hydroxyphenyl)propanoate
SMILES[N-]=[N+]=Nc1c(F)c(F)c(C(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)On2c(O)ccc2O)c(F)c1F
InChIInChI=1S/C20H13F4N5O6/c21-14-13(15(22)17(24)18(16(14)23)27-28-25)19(33)26-10(7-8-1-3-9(30)4-2-8)20(34)35-29-11(31)5-6-12(29)32/h1-6,10,30-32H,7H2,(H,26,33)/t10-/m0/s1
InChIKeyLVKYKUCPTBTAPD-JTQLQIEISA-N
XLogP3.10
TPSA169.78 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500495.35
LogP ≤ 53.10
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'Azido_group', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_3', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2,5-dihydroxypyrrol-1-yl) (2S)-2-[(4-azido-2,3,5,6-tetrafluorobenzoyl)amino]-3-(4-hydroxyphenyl)propanoate?
The IUPAC name of (2,5-dihydroxypyrrol-1-yl) (2S)-2-[(4-azido-2,3,5,6-tetrafluorobenzoyl)amino]-3-(4-hydroxyphenyl)propanoate (CID 135988458) is (2,5-dihydroxypyrrol-1-yl) (2S)-2-[(4-azido-2,3,5,6-tetrafluorobenzoyl)amino]-3-(4-hydroxyphenyl)propanoate.
What is the SMILES notation for (2,5-dihydroxypyrrol-1-yl) (2S)-2-[(4-azido-2,3,5,6-tetrafluorobenzoyl)amino]-3-(4-hydroxyphenyl)propanoate?
The canonical SMILES for (2,5-dihydroxypyrrol-1-yl) (2S)-2-[(4-azido-2,3,5,6-tetrafluorobenzoyl)amino]-3-(4-hydroxyphenyl)propanoate is [N-]=[N+]=Nc1c(F)c(F)c(C(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)On2c(O)ccc2O)c(F)c1F.
What is the InChIKey of (2,5-dihydroxypyrrol-1-yl) (2S)-2-[(4-azido-2,3,5,6-tetrafluorobenzoyl)amino]-3-(4-hydroxyphenyl)propanoate?
The InChIKey is LVKYKUCPTBTAPD-JTQLQIEISA-N. The full InChI is InChI=1S/C20H13F4N5O6/c21-14-13(15(22)17(24)18(16(14)23)27-28-25)19(33)26-10(7-8-1-3-9(30)4-2-8)20(34)35-29-11(31)5-6-12(29)32/h1-6,10,30-32H,7H2,(H,26,33)/t10-/m0/s1.
What are the key properties of (2,5-dihydroxypyrrol-1-yl) (2S)-2-[(4-azido-2,3,5,6-tetrafluorobenzoyl)amino]-3-(4-hydroxyphenyl)propanoate?
(2,5-dihydroxypyrrol-1-yl) (2S)-2-[(4-azido-2,3,5,6-tetrafluorobenzoyl)amino]-3-(4-hydroxyphenyl)propanoate has a molecular weight of 495.35 g/mol, XLogP of 3.10, 7 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2,5-dihydroxypyrrol-1-yl) (2S)-2-[(4-azido-2,3,5,6-tetrafluorobenzoyl)amino]-3-(4-hydroxyphenyl)propanoate is sourced from PubChem (CID 135988458), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).