(2,5-dihydroxypyrrol-1-yl) N-[[4-[(2S,3R)-3-[(3S)-3-(4-fluorophenyl)-3-hydroxypropyl]-2-(2-hydroxy-4-methoxyphenyl)-4-oxoazetidin-1-yl]phenyl]methyl]carbamate

C31H30FN3O8 — CID 91046310

About (2,5-dihydroxypyrrol-1-yl) N-[[4-[(2S,3R)-3-[(3S)-3-(4-fluorophenyl)-3-hydroxypropyl]-2-(2-hydroxy-4-methoxyphenyl)-4-oxoazetidin-1-yl]phenyl]methyl]carbamate

(2,5-dihydroxypyrrol-1-yl) N-[[4-[(2S,3R)-3-[(3S)-3-(4-fluorophenyl)-3-hydroxypropyl]-2-(2-hydroxy-4-methoxyphenyl)-4-oxoazetidin-1-yl]phenyl]methyl]carbamate (PubChem CID 91046310) has the molecular formula C31H30FN3O8 and a molecular weight of 591.59 g/mol. Its IUPAC name is (2,5-dihydroxypyrrol-1-yl) N-[[4-[(2S,3R)-3-[(3S)-3-(4-fluorophenyl)-3-hydroxypropyl]-2-(2-hydroxy-4-methoxyphenyl)-4-oxoazetidin-1-yl]phenyl]methyl]carbamate.

Molecular Properties

• Compound Name: (2,5-dihydroxypyrrol-1-yl) N-[[4-[(2S,3R)-3-[(3S)-3-(4-fluorophenyl)-3-hydroxypropyl]-2-(2-hydroxy-4-methoxyphenyl)-4-oxoazetidin-1-yl]phenyl]methyl]carbamate
• PubChem CID: 91046310
• Molecular Formula: C31H30FN3O8
• Molecular Weight: 591.59 g/mol
• Exact Mass: 591.20
• IUPAC Name: (2,5-dihydroxypyrrol-1-yl) N-[[4-[(2S,3R)-3-[(3S)-3-(4-fluorophenyl)-3-hydroxypropyl]-2-(2-hydroxy-4-methoxyphenyl)-4-oxoazetidin-1-yl]phenyl]methyl]carbamate
• SMILES: COc1ccc([C@@H]2[C@@H](CC[C@H](O)c3ccc(F)cc3)C(=O)N2c2ccc(CNC(=O)On3c(O)ccc3O)cc2)c(O)c1
• InChI: InChI=1S/C31H30FN3O8/c1-42-22-10-11-23(26(37)16-22)29-24(12-13-25(36)19-4-6-20(32)7-5-19)30(40)34(29)21-8-2-18(3-9-21)17-33-31(41)43-35-27(38)14-15-28(35)39/h2-11,14-16,24-25,29,36-39H,12-13,17H2,1H3,(H,33,41)/t24-,25+,29-/m1/s1
• InChIKey: FGYCDKSCXPBEKC-BEYSDYMESA-N
• XLogP: 4.31
• TPSA: 153.72 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 9
• Rotatable Bonds: 10
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	591.59
LogP ≤ 5	4.31
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2,5-dihydroxypyrrol-1-yl) N-[[4-[(2S,3R)-3-[(3S)-3-(4-fluorophenyl)-3-hydroxypropyl]-2-(2-hydroxy-4-methoxyphenyl)-4-oxoazetidin-1-yl]phenyl]methyl]carbamate?

The IUPAC name of (2,5-dihydroxypyrrol-1-yl) N-[[4-[(2S,3R)-3-[(3S)-3-(4-fluorophenyl)-3-hydroxypropyl]-2-(2-hydroxy-4-methoxyphenyl)-4-oxoazetidin-1-yl]phenyl]methyl]carbamate (CID 91046310) is (2,5-dihydroxypyrrol-1-yl) N-[[4-[(2S,3R)-3-[(3S)-3-(4-fluorophenyl)-3-hydroxypropyl]-2-(2-hydroxy-4-methoxyphenyl)-4-oxoazetidin-1-yl]phenyl]methyl]carbamate.

What is the SMILES notation for (2,5-dihydroxypyrrol-1-yl) N-[[4-[(2S,3R)-3-[(3S)-3-(4-fluorophenyl)-3-hydroxypropyl]-2-(2-hydroxy-4-methoxyphenyl)-4-oxoazetidin-1-yl]phenyl]methyl]carbamate?

The canonical SMILES for (2,5-dihydroxypyrrol-1-yl) N-[[4-[(2S,3R)-3-[(3S)-3-(4-fluorophenyl)-3-hydroxypropyl]-2-(2-hydroxy-4-methoxyphenyl)-4-oxoazetidin-1-yl]phenyl]methyl]carbamate is COc1ccc([C@@H]2[C@@H](CC[C@H](O)c3ccc(F)cc3)C(=O)N2c2ccc(CNC(=O)On3c(O)ccc3O)cc2)c(O)c1.

What is the InChIKey of (2,5-dihydroxypyrrol-1-yl) N-[[4-[(2S,3R)-3-[(3S)-3-(4-fluorophenyl)-3-hydroxypropyl]-2-(2-hydroxy-4-methoxyphenyl)-4-oxoazetidin-1-yl]phenyl]methyl]carbamate?

The InChIKey is FGYCDKSCXPBEKC-BEYSDYMESA-N. The full InChI is InChI=1S/C31H30FN3O8/c1-42-22-10-11-23(26(37)16-22)29-24(12-13-25(36)19-4-6-20(32)7-5-19)30(40)34(29)21-8-2-18(3-9-21)17-33-31(41)43-35-27(38)14-15-28(35)39/h2-11,14-16,24-25,29,36-39H,12-13,17H2,1H3,(H,33,41)/t24-,25+,29-/m1/s1.

What are the key properties of (2,5-dihydroxypyrrol-1-yl) N-[[4-[(2S,3R)-3-[(3S)-3-(4-fluorophenyl)-3-hydroxypropyl]-2-(2-hydroxy-4-methoxyphenyl)-4-oxoazetidin-1-yl]phenyl]methyl]carbamate?

(2,5-dihydroxypyrrol-1-yl) N-[[4-[(2S,3R)-3-[(3S)-3-(4-fluorophenyl)-3-hydroxypropyl]-2-(2-hydroxy-4-methoxyphenyl)-4-oxoazetidin-1-yl]phenyl]methyl]carbamate has a molecular weight of 591.59 g/mol, XLogP of 4.31, 10 rotatable bonds, 5 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (2,5-dihydroxypyrrol-1-yl) N-[[4-[(2S,3R)-3-[(3S)-3-(4-fluorophenyl)-3-hydroxypropyl]-2-(2-hydroxy-4-methoxyphenyl)-4-oxoazetidin-1-yl]phenyl]methyl]carbamate is sourced from PubChem (CID 91046310), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).