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

C49H70FN3O5 — CID 58844151

IUPACN-[[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
SMILESCC[C@@H](C)[C@@H](C)[C@H](C)[C@@H](C)CNC(=O)CCCCCCCCCCC(=O)NCc1ccc(N2C(=O)[C@H](CC[C@H](O)c3ccc(F)cc3)[C@H]2c2ccc(OC)cc2)cc1
InChIInChI=1S/C49H70FN3O5/c1-7-34(2)36(4)37(5)35(3)32-51-46(55)16-14-12-10-8-9-11-13-15-17-47(56)52-33-38-18-26-42(27-19-38)53-48(40-22-28-43(58-6)29-23-40)44(49(53)57)30-31-45(54)39-20-24-41(50)25-21-39/h18-29,34-37,44-45,48,54H,7-17,30-33H2,1-6H3,(H,51,55)(H,52,56)/t34-,35+,36-,37-,44-,45+,48-/m1/s1
InChIKeyLBEWTWCLGLLLFC-IBAZRVQBSA-N
MW800.11 g/mol
LogP10.64
Rot. Bonds26

About 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

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 (PubChem CID 58844151) has the molecular formula C49H70FN3O5 and a molecular weight of 800.11 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound NameN-[[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
PubChem CID58844151
Molecular FormulaC49H70FN3O5
Molecular Weight800.11 g/mol
Exact Mass799.53
IUPAC NameN-[[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
SMILESCC[C@@H](C)[C@@H](C)[C@H](C)[C@@H](C)CNC(=O)CCCCCCCCCCC(=O)NCc1ccc(N2C(=O)[C@H](CC[C@H](O)c3ccc(F)cc3)[C@H]2c2ccc(OC)cc2)cc1
InChIInChI=1S/C49H70FN3O5/c1-7-34(2)36(4)37(5)35(3)32-51-46(55)16-14-12-10-8-9-11-13-15-17-47(56)52-33-38-18-26-42(27-19-38)53-48(40-22-28-43(58-6)29-23-40)44(49(53)57)30-31-45(54)39-20-24-41(50)25-21-39/h18-29,34-37,44-45,48,54H,7-17,30-33H2,1-6H3,(H,51,55)(H,52,56)/t34-,35+,36-,37-,44-,45+,48-/m1/s1
InChIKeyLBEWTWCLGLLLFC-IBAZRVQBSA-N
XLogP10.64
TPSA107.97 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds26
Heavy Atoms58
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500800.11
LogP ≤ 510.64
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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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]-N'-[(2S,3S,4R)-2,3,4,6-tetrahydroxyhexyl]dodecanediamide
CID 71228893
N-[[4-[(2S,3R)-3-[(3S)-3-(4-fluorophenyl)-3-hydroxypropyl]-2-(4-methoxyphenyl)-4-oxoazetidin-1-yl]phenyl]methyl]propanamide
CID 58948197
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
(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
(3R,4S)-1-(4-fluorophenyl)-3-[(3S)-3-(4-fluorophenyl)-3-hydroxypropyl]-4-(4-propan-2-yloxyphenyl)azetidin-2-one
CID 176855825
1-[4-[[4-(bromomethyl)phenyl]methoxy]phenyl]-3-[3-(4-fluorophenyl)-3-hydroxypropyl]-4-(4-methoxyphenyl)azetidin-2-one
CID 21083167
(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-[4-[1-(4-fluorophenyl)-3-[3-(4-fluorophenyl)-3-hydroxypropyl]-4-oxoazetidin-2-yl]phenoxy]-N-(2-hydroxyethyl)acetamide
CID 10481439
(3R,4S)-1-(4-fluorophenyl)-3-[(3S)-3-(4-fluorophenyl)-3-hydroxypropyl]-4-[4-[(2-methylpropan-2-yl)oxy]phenyl]azetidin-2-one
CID 11655665
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
[4-[(2R)-1-(4-fluorophenyl)-3-[3-(4-fluorophenyl)-3-hydroxypropyl]-4-oxoazetidin-2-yl]phenyl]boronic acid
CID 134999208

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CC[C@@H](C)[C@@H](C)[C@H](C)[C@@H](C)CNC(=O)CCCCCCCCCCC(=O)NCc1ccc(N2C(=O)[C@H](CC[C@H](O)c3ccc(F)cc3)[C@H]2c2ccc(OC)cc2)cc1.
What is the InChIKey of 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?
The InChIKey is LBEWTWCLGLLLFC-IBAZRVQBSA-N. The full InChI is InChI=1S/C49H70FN3O5/c1-7-34(2)36(4)37(5)35(3)32-51-46(55)16-14-12-10-8-9-11-13-15-17-47(56)52-33-38-18-26-42(27-19-38)53-48(40-22-28-43(58-6)29-23-40)44(49(53)57)30-31-45(54)39-20-24-41(50)25-21-39/h18-29,34-37,44-45,48,54H,7-17,30-33H2,1-6H3,(H,51,55)(H,52,56)/t34-,35+,36-,37-,44-,45+,48-/m1/s1.
What are the key properties of 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?
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 has a molecular weight of 800.11 g/mol, XLogP of 10.64, 26 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 58844151), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).