(2S,3S,4S,5R,6S)-6-[4-[(2S,3R)-1-[4-[3-[3-[(5Z)-5-[(1-difluoroboranyl-3,5-dimethylpyrrol-2-yl)methylidene]pyrrol-2-yl]propanoylamino]prop-1-ynyl]phenyl]-3-[(3S)-3-(4-fluorophenyl)-3-hydroxypropyl]-4-oxoazetidin-2-yl]phenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid

C47H46BF3N4O10 — CID 10328356

IUPAC(2S,3S,4S,5R,6S)-6-[4-[(2S,3R)-1-[4-[3-[3-[(5Z)-5-[(1-difluoroboranyl-3,5-dimethylpyrrol-2-yl)methylidene]pyrrol-2-yl]propanoylamino]prop-1-ynyl]phenyl]-3-[(3S)-3-(4-fluorophenyl)-3-hydroxypropyl]-4-oxoazetidin-2-yl]phenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid
SMILESCc1cc(C)n(B(F)F)c1/C=C1/C=CC(CCC(=O)NCC#Cc2ccc(N3C(=O)[C@H](CC[C@H](O)c4ccc(F)cc4)[C@H]3c3ccc(O[C@@H]4O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]4O)cc3)cc2)=N1
InChIInChI=1S/C47H46BF3N4O10/c1-26-24-27(2)55(48(50)51)37(26)25-33-14-13-32(53-33)15-22-39(57)52-23-3-4-28-5-16-34(17-6-28)54-40(36(45(54)61)20-21-38(56)29-7-11-31(49)12-8-29)30-9-18-35(19-10-30)64-47-43(60)41(58)42(59)44(65-47)46(62)63/h5-14,16-19,24-25,36,38,40-44,47,56,58-60H,15,20-23H2,1-2H3,(H,52,57)(H,62,63)/b33-25-/t36-,38+,40-,41+,42+,43-,44+,47-/m1/s1
InChIKeyBLYPKFHQPIGDES-HBKIBYGASA-N
MW894.71 g/mol
LogP4.80
Rot. Bonds15

About (2S,3S,4S,5R,6S)-6-[4-[(2S,3R)-1-[4-[3-[3-[(5Z)-5-[(1-difluoroboranyl-3,5-dimethylpyrrol-2-yl)methylidene]pyrrol-2-yl]propanoylamino]prop-1-ynyl]phenyl]-3-[(3S)-3-(4-fluorophenyl)-3-hydroxypropyl]-4-oxoazetidin-2-yl]phenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid

(2S,3S,4S,5R,6S)-6-[4-[(2S,3R)-1-[4-[3-[3-[(5Z)-5-[(1-difluoroboranyl-3,5-dimethylpyrrol-2-yl)methylidene]pyrrol-2-yl]propanoylamino]prop-1-ynyl]phenyl]-3-[(3S)-3-(4-fluorophenyl)-3-hydroxypropyl]-4-oxoazetidin-2-yl]phenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid (PubChem CID 10328356) has the molecular formula C47H46BF3N4O10 and a molecular weight of 894.71 g/mol. Its IUPAC name is (2S,3S,4S,5R,6S)-6-[4-[(2S,3R)-1-[4-[3-[3-[(5Z)-5-[(1-difluoroboranyl-3,5-dimethylpyrrol-2-yl)methylidene]pyrrol-2-yl]propanoylamino]prop-1-ynyl]phenyl]-3-[(3S)-3-(4-fluorophenyl)-3-hydroxypropyl]-4-oxoazetidin-2-yl]phenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid.

Molecular Properties

Compound Name(2S,3S,4S,5R,6S)-6-[4-[(2S,3R)-1-[4-[3-[3-[(5Z)-5-[(1-difluoroboranyl-3,5-dimethylpyrrol-2-yl)methylidene]pyrrol-2-yl]propanoylamino]prop-1-ynyl]phenyl]-3-[(3S)-3-(4-fluorophenyl)-3-hydroxypropyl]-4-oxoazetidin-2-yl]phenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid
PubChem CID10328356
Molecular FormulaC47H46BF3N4O10
Molecular Weight894.71 g/mol
Exact Mass894.33
IUPAC Name(2S,3S,4S,5R,6S)-6-[4-[(2S,3R)-1-[4-[3-[3-[(5Z)-5-[(1-difluoroboranyl-3,5-dimethylpyrrol-2-yl)methylidene]pyrrol-2-yl]propanoylamino]prop-1-ynyl]phenyl]-3-[(3S)-3-(4-fluorophenyl)-3-hydroxypropyl]-4-oxoazetidin-2-yl]phenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid
SMILESCc1cc(C)n(B(F)F)c1/C=C1/C=CC(CCC(=O)NCC#Cc2ccc(N3C(=O)[C@H](CC[C@H](O)c4ccc(F)cc4)[C@H]3c3ccc(O[C@@H]4O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]4O)cc3)cc2)=N1
InChIInChI=1S/C47H46BF3N4O10/c1-26-24-27(2)55(48(50)51)37(26)25-33-14-13-32(53-33)15-22-39(57)52-23-3-4-28-5-16-34(17-6-28)54-40(36(45(54)61)20-21-38(56)29-7-11-31(49)12-8-29)30-9-18-35(19-10-30)64-47-43(60)41(58)42(59)44(65-47)46(62)63/h5-14,16-19,24-25,36,38,40-44,47,56,58-60H,15,20-23H2,1-2H3,(H,52,57)(H,62,63)/b33-25-/t36-,38+,40-,41+,42+,43-,44+,47-/m1/s1
InChIKeyBLYPKFHQPIGDES-HBKIBYGASA-N
XLogP4.80
TPSA203.38 Ų
H-Bond Donors6
H-Bond Acceptors11
Rotatable Bonds15
Heavy Atoms65
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500894.71
LogP ≤ 54.80
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

Analyze (2S,3S,4S,5R,6S)-6-[4-[(2S,3R)-1-[4-[3-[3-[(5Z)-5-[(1-difluoroboranyl-3,5-dimethylpyrrol-2-yl)methylidene]pyrrol-2-yl]propanoylamino]prop-1-ynyl]phenyl]-3-[(3S)-3-(4-fluorophenyl)-3-hydroxypropyl]-4-oxoazetidin-2-yl]phenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2S,3S,4S,5R,6S)-6-[4-[(2S,3R)-1-[4-[3-[3-[(5Z)-5-[(1-difluoroboranyl-3,5-dimethylpyrrol-2-yl)methylidene]pyrrol-2-yl]propanoylamino]prop-1-ynyl]phenyl]-3-[(3S)-3-(4-fluorophenyl)-3-hydroxypropyl]-4-oxoazetidin-2-yl]phenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid?
The IUPAC name of (2S,3S,4S,5R,6S)-6-[4-[(2S,3R)-1-[4-[3-[3-[(5Z)-5-[(1-difluoroboranyl-3,5-dimethylpyrrol-2-yl)methylidene]pyrrol-2-yl]propanoylamino]prop-1-ynyl]phenyl]-3-[(3S)-3-(4-fluorophenyl)-3-hydroxypropyl]-4-oxoazetidin-2-yl]phenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid (CID 10328356) is (2S,3S,4S,5R,6S)-6-[4-[(2S,3R)-1-[4-[3-[3-[(5Z)-5-[(1-difluoroboranyl-3,5-dimethylpyrrol-2-yl)methylidene]pyrrol-2-yl]propanoylamino]prop-1-ynyl]phenyl]-3-[(3S)-3-(4-fluorophenyl)-3-hydroxypropyl]-4-oxoazetidin-2-yl]phenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid.
What is the SMILES notation for (2S,3S,4S,5R,6S)-6-[4-[(2S,3R)-1-[4-[3-[3-[(5Z)-5-[(1-difluoroboranyl-3,5-dimethylpyrrol-2-yl)methylidene]pyrrol-2-yl]propanoylamino]prop-1-ynyl]phenyl]-3-[(3S)-3-(4-fluorophenyl)-3-hydroxypropyl]-4-oxoazetidin-2-yl]phenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid?
The canonical SMILES for (2S,3S,4S,5R,6S)-6-[4-[(2S,3R)-1-[4-[3-[3-[(5Z)-5-[(1-difluoroboranyl-3,5-dimethylpyrrol-2-yl)methylidene]pyrrol-2-yl]propanoylamino]prop-1-ynyl]phenyl]-3-[(3S)-3-(4-fluorophenyl)-3-hydroxypropyl]-4-oxoazetidin-2-yl]phenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid is Cc1cc(C)n(B(F)F)c1/C=C1/C=CC(CCC(=O)NCC#Cc2ccc(N3C(=O)[C@H](CC[C@H](O)c4ccc(F)cc4)[C@H]3c3ccc(O[C@@H]4O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]4O)cc3)cc2)=N1.
What is the InChIKey of (2S,3S,4S,5R,6S)-6-[4-[(2S,3R)-1-[4-[3-[3-[(5Z)-5-[(1-difluoroboranyl-3,5-dimethylpyrrol-2-yl)methylidene]pyrrol-2-yl]propanoylamino]prop-1-ynyl]phenyl]-3-[(3S)-3-(4-fluorophenyl)-3-hydroxypropyl]-4-oxoazetidin-2-yl]phenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid?
The InChIKey is BLYPKFHQPIGDES-HBKIBYGASA-N. The full InChI is InChI=1S/C47H46BF3N4O10/c1-26-24-27(2)55(48(50)51)37(26)25-33-14-13-32(53-33)15-22-39(57)52-23-3-4-28-5-16-34(17-6-28)54-40(36(45(54)61)20-21-38(56)29-7-11-31(49)12-8-29)30-9-18-35(19-10-30)64-47-43(60)41(58)42(59)44(65-47)46(62)63/h5-14,16-19,24-25,36,38,40-44,47,56,58-60H,15,20-23H2,1-2H3,(H,52,57)(H,62,63)/b33-25-/t36-,38+,40-,41+,42+,43-,44+,47-/m1/s1.
What are the key properties of (2S,3S,4S,5R,6S)-6-[4-[(2S,3R)-1-[4-[3-[3-[(5Z)-5-[(1-difluoroboranyl-3,5-dimethylpyrrol-2-yl)methylidene]pyrrol-2-yl]propanoylamino]prop-1-ynyl]phenyl]-3-[(3S)-3-(4-fluorophenyl)-3-hydroxypropyl]-4-oxoazetidin-2-yl]phenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid?
(2S,3S,4S,5R,6S)-6-[4-[(2S,3R)-1-[4-[3-[3-[(5Z)-5-[(1-difluoroboranyl-3,5-dimethylpyrrol-2-yl)methylidene]pyrrol-2-yl]propanoylamino]prop-1-ynyl]phenyl]-3-[(3S)-3-(4-fluorophenyl)-3-hydroxypropyl]-4-oxoazetidin-2-yl]phenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid has a molecular weight of 894.71 g/mol, XLogP of 4.80, 15 rotatable bonds, 6 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3S,4S,5R,6S)-6-[4-[(2S,3R)-1-[4-[3-[3-[(5Z)-5-[(1-difluoroboranyl-3,5-dimethylpyrrol-2-yl)methylidene]pyrrol-2-yl]propanoylamino]prop-1-ynyl]phenyl]-3-[(3S)-3-(4-fluorophenyl)-3-hydroxypropyl]-4-oxoazetidin-2-yl]phenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid is sourced from PubChem (CID 10328356), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).