(2R)-N'-[[4-[(2S,3R)-3-[(3S)-3-(4-fluorophenyl)-3-hydroxypropyl]-2-(4-methoxyphenyl)-4-oxoazetidin-1-yl]phenyl]methyl]-2-hydroxy-N-[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]butanediamide

C36H44FN3O11 — CID 53476030

IUPAC(2R)-N'-[[4-[(2S,3R)-3-[(3S)-3-(4-fluorophenyl)-3-hydroxypropyl]-2-(4-methoxyphenyl)-4-oxoazetidin-1-yl]phenyl]methyl]-2-hydroxy-N-[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]butanediamide
SMILESCOc1ccc([C@@H]2[C@@H](CC[C@H](O)c3ccc(F)cc3)C(=O)N2c2ccc(CNC(=O)C[C@@H](O)C(=O)NC[C@H](O)[C@@H](O)[C@H](O)[C@H](O)CO)cc2)cc1
InChIInChI=1S/C36H44FN3O11/c1-51-25-12-6-22(7-13-25)32-26(14-15-27(42)21-4-8-23(37)9-5-21)36(50)40(32)24-10-2-20(3-11-24)17-38-31(46)16-28(43)35(49)39-18-29(44)33(47)34(48)30(45)19-41/h2-13,26-30,32-34,41-45,47-48H,14-19H2,1H3,(H,38,46)(H,39,49)/t26-,27+,28-,29+,30-,32-,33-,34-/m1/s1
InChIKeyFYHCMUIOKYARQP-WTOGSYHYSA-N
MW713.76 g/mol
LogP-0.03
Rot. Bonds18

About (2R)-N'-[[4-[(2S,3R)-3-[(3S)-3-(4-fluorophenyl)-3-hydroxypropyl]-2-(4-methoxyphenyl)-4-oxoazetidin-1-yl]phenyl]methyl]-2-hydroxy-N-[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]butanediamide

(2R)-N'-[[4-[(2S,3R)-3-[(3S)-3-(4-fluorophenyl)-3-hydroxypropyl]-2-(4-methoxyphenyl)-4-oxoazetidin-1-yl]phenyl]methyl]-2-hydroxy-N-[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]butanediamide (PubChem CID 53476030) has the molecular formula C36H44FN3O11 and a molecular weight of 713.76 g/mol. Its IUPAC name is (2R)-N'-[[4-[(2S,3R)-3-[(3S)-3-(4-fluorophenyl)-3-hydroxypropyl]-2-(4-methoxyphenyl)-4-oxoazetidin-1-yl]phenyl]methyl]-2-hydroxy-N-[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]butanediamide.

Molecular Properties

Compound Name(2R)-N'-[[4-[(2S,3R)-3-[(3S)-3-(4-fluorophenyl)-3-hydroxypropyl]-2-(4-methoxyphenyl)-4-oxoazetidin-1-yl]phenyl]methyl]-2-hydroxy-N-[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]butanediamide
PubChem CID53476030
Molecular FormulaC36H44FN3O11
Molecular Weight713.76 g/mol
Exact Mass713.30
IUPAC Name(2R)-N'-[[4-[(2S,3R)-3-[(3S)-3-(4-fluorophenyl)-3-hydroxypropyl]-2-(4-methoxyphenyl)-4-oxoazetidin-1-yl]phenyl]methyl]-2-hydroxy-N-[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]butanediamide
SMILESCOc1ccc([C@@H]2[C@@H](CC[C@H](O)c3ccc(F)cc3)C(=O)N2c2ccc(CNC(=O)C[C@@H](O)C(=O)NC[C@H](O)[C@@H](O)[C@H](O)[C@H](O)CO)cc2)cc1
InChIInChI=1S/C36H44FN3O11/c1-51-25-12-6-22(7-13-25)32-26(14-15-27(42)21-4-8-23(37)9-5-21)36(50)40(32)24-10-2-20(3-11-24)17-38-31(46)16-28(43)35(49)39-18-29(44)33(47)34(48)30(45)19-41/h2-13,26-30,32-34,41-45,47-48H,14-19H2,1H3,(H,38,46)(H,39,49)/t26-,27+,28-,29+,30-,32-,33-,34-/m1/s1
InChIKeyFYHCMUIOKYARQP-WTOGSYHYSA-N
XLogP-0.03
TPSA229.35 Ų
H-Bond Donors9
H-Bond Acceptors11
Rotatable Bonds18
Heavy Atoms51
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500713.76
LogP ≤ 5-0.03
H-Bond Donors ≤ 59
H-Bond Acceptors ≤ 1011

Analyze (2R)-N'-[[4-[(2S,3R)-3-[(3S)-3-(4-fluorophenyl)-3-hydroxypropyl]-2-(4-methoxyphenyl)-4-oxoazetidin-1-yl]phenyl]methyl]-2-hydroxy-N-[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]butanediamide with MolForge

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Related Compounds

N-[[4-[(2S,3R)-3-[(3S)-3-(4-fluorophenyl)-3-hydroxypropyl]-2-(4-methoxyphenyl)-4-oxoazetidin-1-yl]phenyl]methyl]-N'-[(3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]dodecanediamide
CID 163675750
N-[[4-[(2S,3R)-3-[(3S)-3-(4-fluorophenyl)-3-hydroxypropyl]-2-(4-methoxyphenyl)-4-oxoazetidin-1-yl]phenyl]methyl]propanamide
CID 58948197
N-[[4-[(2S,3R)-3-[(3S)-3-(4-fluorophenyl)-3-hydroxypropyl]-2-(4-methoxyphenyl)-4-oxoazetidin-1-yl]phenyl]methyl]-N'-[(2S,3S,4R)-2,3,4,6-tetrahydroxyhexyl]dodecanediamide
CID 71228893
2-[2-[2-[2-[[4-[3-[3-(4-fluorophenyl)-3-hydroxypropyl]-2-(4-methoxyphenyl)-4-oxoazetidin-1-yl]phenyl]methylamino]-2-oxoethoxy]ethoxy]ethoxy]acetic acid
CID 21083134
N-[[4-[(2S,3R)-3-[(3S)-3-(4-fluorophenyl)-3-hydroxypropyl]-2-(4-methoxyphenyl)-4-oxoazetidin-1-yl]phenyl]methyl]-N'-[(2R,3S,4R,5R)-2,3,4,5-tetramethylheptyl]dodecanediamide
CID 58844151
1-[4-[[4-(bromomethyl)phenyl]methoxy]phenyl]-3-[3-(4-fluorophenyl)-3-hydroxypropyl]-4-(4-methoxyphenyl)azetidin-2-one
CID 21083167
2-[4-[1-(4-fluorophenyl)-3-[3-(4-fluorophenyl)-3-hydroxypropyl]-4-oxoazetidin-2-yl]phenoxy]-N-(2-hydroxyethyl)acetamide
CID 10481439
2-[2-[2-[2-[[4-[1-(4-fluorophenyl)-3-[3-(4-fluorophenyl)-3-hydroxypropyl]-4-oxoazetidin-2-yl]phenyl]methylamino]-2-oxoethoxy]ethoxy]ethoxy]-N-[2-[2-(4,5,6,7,7-pentahydroxy-2-oxoheptoxy)ethoxy]ethyl]acetamide
CID 59843766
(3R,4S)-1-(4-fluorophenyl)-3-[(3S)-3-(4-fluorophenyl)-3-hydroxypropyl]-4-(4-propan-2-yloxyphenyl)azetidin-2-one
CID 176855825
1-(4-fluorophenyl)-3-[3-(4-fluorophenyl)-3-hydroxypropyl]-4-[4-[[4-[4-[(2,3,4,5-tetrahydroxyheptylamino)methyl]phenyl]phenyl]methoxy]phenyl]azetidin-2-one
CID 58801013
(3S,4S)-3-[(3R)-3-hydroxy-3-phenylpropyl]-1,4-bis(4-methoxyphenyl)azetidin-2-one;(3S,4R)-3-[(3S)-3-hydroxy-3-phenylpropyl]-1,4-bis(4-methoxyphenyl)azetidin-2-one;(4S)-3-[(3S)-3-hydroxy-3-phenylpropyl]-1,4-bis(4-methoxyphenyl)azetidin-2-one;(4S)-3-[(3R)-3-hydroxy-3-phenylpropyl]-1,4-bis(4-methoxyphenyl)azetidin-2-one
CID 159825691
(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

Frequently Asked Questions

What is the IUPAC name of (2R)-N'-[[4-[(2S,3R)-3-[(3S)-3-(4-fluorophenyl)-3-hydroxypropyl]-2-(4-methoxyphenyl)-4-oxoazetidin-1-yl]phenyl]methyl]-2-hydroxy-N-[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]butanediamide?
The IUPAC name of (2R)-N'-[[4-[(2S,3R)-3-[(3S)-3-(4-fluorophenyl)-3-hydroxypropyl]-2-(4-methoxyphenyl)-4-oxoazetidin-1-yl]phenyl]methyl]-2-hydroxy-N-[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]butanediamide (CID 53476030) is (2R)-N'-[[4-[(2S,3R)-3-[(3S)-3-(4-fluorophenyl)-3-hydroxypropyl]-2-(4-methoxyphenyl)-4-oxoazetidin-1-yl]phenyl]methyl]-2-hydroxy-N-[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]butanediamide.
What is the SMILES notation for (2R)-N'-[[4-[(2S,3R)-3-[(3S)-3-(4-fluorophenyl)-3-hydroxypropyl]-2-(4-methoxyphenyl)-4-oxoazetidin-1-yl]phenyl]methyl]-2-hydroxy-N-[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]butanediamide?
The canonical SMILES for (2R)-N'-[[4-[(2S,3R)-3-[(3S)-3-(4-fluorophenyl)-3-hydroxypropyl]-2-(4-methoxyphenyl)-4-oxoazetidin-1-yl]phenyl]methyl]-2-hydroxy-N-[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]butanediamide is COc1ccc([C@@H]2[C@@H](CC[C@H](O)c3ccc(F)cc3)C(=O)N2c2ccc(CNC(=O)C[C@@H](O)C(=O)NC[C@H](O)[C@@H](O)[C@H](O)[C@H](O)CO)cc2)cc1.
What is the InChIKey of (2R)-N'-[[4-[(2S,3R)-3-[(3S)-3-(4-fluorophenyl)-3-hydroxypropyl]-2-(4-methoxyphenyl)-4-oxoazetidin-1-yl]phenyl]methyl]-2-hydroxy-N-[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]butanediamide?
The InChIKey is FYHCMUIOKYARQP-WTOGSYHYSA-N. The full InChI is InChI=1S/C36H44FN3O11/c1-51-25-12-6-22(7-13-25)32-26(14-15-27(42)21-4-8-23(37)9-5-21)36(50)40(32)24-10-2-20(3-11-24)17-38-31(46)16-28(43)35(49)39-18-29(44)33(47)34(48)30(45)19-41/h2-13,26-30,32-34,41-45,47-48H,14-19H2,1H3,(H,38,46)(H,39,49)/t26-,27+,28-,29+,30-,32-,33-,34-/m1/s1.
What are the key properties of (2R)-N'-[[4-[(2S,3R)-3-[(3S)-3-(4-fluorophenyl)-3-hydroxypropyl]-2-(4-methoxyphenyl)-4-oxoazetidin-1-yl]phenyl]methyl]-2-hydroxy-N-[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]butanediamide?
(2R)-N'-[[4-[(2S,3R)-3-[(3S)-3-(4-fluorophenyl)-3-hydroxypropyl]-2-(4-methoxyphenyl)-4-oxoazetidin-1-yl]phenyl]methyl]-2-hydroxy-N-[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]butanediamide has a molecular weight of 713.76 g/mol, XLogP of -0.03, 18 rotatable bonds, 9 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-N'-[[4-[(2S,3R)-3-[(3S)-3-(4-fluorophenyl)-3-hydroxypropyl]-2-(4-methoxyphenyl)-4-oxoazetidin-1-yl]phenyl]methyl]-2-hydroxy-N-[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]butanediamide is sourced from PubChem (CID 53476030), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).