(2S)-2-[(3S,4R)-2-oxo-3-[(4S)-2-oxo-4-phenyl-1,3-oxazolidin-3-yl]-4-[(E)-2-phenylethenyl]azetidin-1-yl]-N'-(2-pyridin-2-ylethyl)-N-[[3-(trifluoromethyl)phenyl]methyl]pentanediamide

C40H38F3N5O5 — CID 56601517

IUPAC(2S)-2-[(3S,4R)-2-oxo-3-[(4S)-2-oxo-4-phenyl-1,3-oxazolidin-3-yl]-4-[(E)-2-phenylethenyl]azetidin-1-yl]-N'-(2-pyridin-2-ylethyl)-N-[[3-(trifluoromethyl)phenyl]methyl]pentanediamide
SMILESO=C(CC[C@@H](C(=O)NCc1cccc(C(F)(F)F)c1)N1C(=O)[C@@H](N2C(=O)OC[C@@H]2c2ccccc2)[C@H]1/C=C/c1ccccc1)NCCc1ccccn1
InChIInChI=1S/C40H38F3N5O5/c41-40(42,43)30-15-9-12-28(24-30)25-46-37(50)33(19-20-35(49)45-23-21-31-16-7-8-22-44-31)47-32(18-17-27-10-3-1-4-11-27)36(38(47)51)48-34(26-53-39(48)52)29-13-5-2-6-14-29/h1-18,22,24,32-34,36H,19-21,23,25-26H2,(H,45,49)(H,46,50)/b18-17+/t32-,33+,34-,36+/m1/s1
InChIKeyVWMFLDNQPYPEMC-SUOHFUSSSA-N
MW725.77 g/mol
LogP5.71
Rot. Bonds14

About (2S)-2-[(3S,4R)-2-oxo-3-[(4S)-2-oxo-4-phenyl-1,3-oxazolidin-3-yl]-4-[(E)-2-phenylethenyl]azetidin-1-yl]-N'-(2-pyridin-2-ylethyl)-N-[[3-(trifluoromethyl)phenyl]methyl]pentanediamide

(2S)-2-[(3S,4R)-2-oxo-3-[(4S)-2-oxo-4-phenyl-1,3-oxazolidin-3-yl]-4-[(E)-2-phenylethenyl]azetidin-1-yl]-N'-(2-pyridin-2-ylethyl)-N-[[3-(trifluoromethyl)phenyl]methyl]pentanediamide (PubChem CID 56601517) has the molecular formula C40H38F3N5O5 and a molecular weight of 725.77 g/mol. Its IUPAC name is (2S)-2-[(3S,4R)-2-oxo-3-[(4S)-2-oxo-4-phenyl-1,3-oxazolidin-3-yl]-4-[(E)-2-phenylethenyl]azetidin-1-yl]-N'-(2-pyridin-2-ylethyl)-N-[[3-(trifluoromethyl)phenyl]methyl]pentanediamide.

Molecular Properties

Compound Name(2S)-2-[(3S,4R)-2-oxo-3-[(4S)-2-oxo-4-phenyl-1,3-oxazolidin-3-yl]-4-[(E)-2-phenylethenyl]azetidin-1-yl]-N'-(2-pyridin-2-ylethyl)-N-[[3-(trifluoromethyl)phenyl]methyl]pentanediamide
PubChem CID56601517
Molecular FormulaC40H38F3N5O5
Molecular Weight725.77 g/mol
Exact Mass725.28
IUPAC Name(2S)-2-[(3S,4R)-2-oxo-3-[(4S)-2-oxo-4-phenyl-1,3-oxazolidin-3-yl]-4-[(E)-2-phenylethenyl]azetidin-1-yl]-N'-(2-pyridin-2-ylethyl)-N-[[3-(trifluoromethyl)phenyl]methyl]pentanediamide
SMILESO=C(CC[C@@H](C(=O)NCc1cccc(C(F)(F)F)c1)N1C(=O)[C@@H](N2C(=O)OC[C@@H]2c2ccccc2)[C@H]1/C=C/c1ccccc1)NCCc1ccccn1
InChIInChI=1S/C40H38F3N5O5/c41-40(42,43)30-15-9-12-28(24-30)25-46-37(50)33(19-20-35(49)45-23-21-31-16-7-8-22-44-31)47-32(18-17-27-10-3-1-4-11-27)36(38(47)51)48-34(26-53-39(48)52)29-13-5-2-6-14-29/h1-18,22,24,32-34,36H,19-21,23,25-26H2,(H,45,49)(H,46,50)/b18-17+/t32-,33+,34-,36+/m1/s1
InChIKeyVWMFLDNQPYPEMC-SUOHFUSSSA-N
XLogP5.71
TPSA120.94 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds14
Heavy Atoms53
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500725.77
LogP ≤ 55.71
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze (2S)-2-[(3S,4R)-2-oxo-3-[(4S)-2-oxo-4-phenyl-1,3-oxazolidin-3-yl]-4-[(E)-2-phenylethenyl]azetidin-1-yl]-N'-(2-pyridin-2-ylethyl)-N-[[3-(trifluoromethyl)phenyl]methyl]pentanediamide with MolForge

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Launch Full Analysis

Related Compounds

(2S)-2-[(3S,4R)-2-oxo-3-[(4S)-2-oxo-4-phenyl-1,3-oxazolidin-3-yl]-4-[(E)-2-phenylethenyl]azetidin-1-yl]-4-(2-phenylethylsulfanyl)-N-[[3-(trifluoromethyl)phenyl]methyl]butanamide
CID 135756367
(2S)-5-oxo-2-[(3S,4R)-2-oxo-3-[(4S)-2-oxo-4-phenyl-1,3-oxazolidin-3-yl]-4-[(E)-2-phenylethenyl]azetidin-1-yl]-N-[[3-(trifluoromethyl)phenyl]methyl]pentanamide
CID 126703271
(3R)-4-oxo-3-[2-oxo-3-[(4S)-2-oxo-4-phenyl-1,3-oxazolidin-3-yl]-4-(2-phenylethenyl)azetidin-1-yl]-4-[[3-(trifluoromethyl)phenyl]methylamino]butanoic acid
CID 175060066
(2S)-2-[(3S)-2-oxo-3-(2-oxo-4-phenyl-1,3-oxazolidin-3-yl)-4-[(E)-2-phenylethenyl]azetidin-1-yl]-N-[[3-(trifluoromethyl)phenyl]methyl]propanamide
CID 138474911
tert-butyl (3S)-4-oxo-3-[(3R,4R)-2-oxo-3-[(4R)-2-oxo-4-phenyl-1,3-oxazolidin-3-yl]-4-[(E)-2-phenylethenyl]azetidin-1-yl]-4-[[3-(trifluoromethyl)phenyl]methylamino]butanoate
CID 24895682
(2S)-4-oxo-2-[(3S,4R)-2-oxo-3-[(4R)-2-oxo-4-phenyl-1,3-oxazolidin-3-yl]-4-[(E)-2-phenylethenyl]azetidin-1-yl]-4-(4-piperidin-1-ylpiperidin-1-yl)-N-[[3-(trifluoromethyl)phenyl]methyl]butanamide
CID 24751237
2-[2-[2-(2-methoxyphenyl)ethenyl]-4-oxo-3-[(4S)-2-oxo-4-phenyl-1,3-oxazolidin-3-yl]azetidin-1-yl]-4-oxo-4-(4-piperidin-1-ylpiperidin-1-yl)-N-[[3-(trifluoromethyl)phenyl]methyl]butanamide
CID 67530558
2-methyl-3-oxo-2-[(3S,4R)-2-oxo-3-[(4S)-2-oxo-4-phenyl-1,3-oxazolidin-3-yl]-4-[(E)-2-phenylethenyl]azetidin-1-yl]-3-(4-piperidin-1-ylpiperidin-1-yl)-N-[[3-(trifluoromethyl)phenyl]methyl]propanamide
CID 58715330
4-oxo-2-[2-oxo-3-[(4S)-2-oxo-4-phenyl-1,3-oxazolidin-3-yl]-4-(2-phenylethenyl)azetidin-1-yl]-4-(4-piperidin-1-ylpiperidin-1-yl)-N-[(1S)-1-[3-(trifluoromethyl)phenyl]ethyl]butanamide
CID 67530336
(2S)-N'-(1-benzylpiperidin-4-yl)-2-[2-oxo-3-[(4S)-2-oxo-4-phenyl-1,3-oxazolidin-3-yl]-4-(2-phenylethyl)azetidin-1-yl]-N-[[3-(trifluoromethyl)phenyl]methyl]butanediamide
CID 174224238
(2S)-N'-(1-benzylpiperidin-4-yl)-2-[(3S,4R)-2-oxo-3-[(4S)-2-oxo-4-phenyl-1,3-oxazolidin-3-yl]-4-(2-phenylethyl)azetidin-1-yl]-N-[[3-(trifluoromethyl)phenyl]methyl]butanediamide
CID 67530419
tert-butyl (4S)-5-oxo-4-[2-oxo-3-(2-oxo-4-phenyl-1,3-oxazolidin-3-yl)-4-[(E)-2-phenylethenyl]azetidin-1-yl]pentanoate
CID 138474890

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[(3S,4R)-2-oxo-3-[(4S)-2-oxo-4-phenyl-1,3-oxazolidin-3-yl]-4-[(E)-2-phenylethenyl]azetidin-1-yl]-N'-(2-pyridin-2-ylethyl)-N-[[3-(trifluoromethyl)phenyl]methyl]pentanediamide?
The IUPAC name of (2S)-2-[(3S,4R)-2-oxo-3-[(4S)-2-oxo-4-phenyl-1,3-oxazolidin-3-yl]-4-[(E)-2-phenylethenyl]azetidin-1-yl]-N'-(2-pyridin-2-ylethyl)-N-[[3-(trifluoromethyl)phenyl]methyl]pentanediamide (CID 56601517) is (2S)-2-[(3S,4R)-2-oxo-3-[(4S)-2-oxo-4-phenyl-1,3-oxazolidin-3-yl]-4-[(E)-2-phenylethenyl]azetidin-1-yl]-N'-(2-pyridin-2-ylethyl)-N-[[3-(trifluoromethyl)phenyl]methyl]pentanediamide.
What is the SMILES notation for (2S)-2-[(3S,4R)-2-oxo-3-[(4S)-2-oxo-4-phenyl-1,3-oxazolidin-3-yl]-4-[(E)-2-phenylethenyl]azetidin-1-yl]-N'-(2-pyridin-2-ylethyl)-N-[[3-(trifluoromethyl)phenyl]methyl]pentanediamide?
The canonical SMILES for (2S)-2-[(3S,4R)-2-oxo-3-[(4S)-2-oxo-4-phenyl-1,3-oxazolidin-3-yl]-4-[(E)-2-phenylethenyl]azetidin-1-yl]-N'-(2-pyridin-2-ylethyl)-N-[[3-(trifluoromethyl)phenyl]methyl]pentanediamide is O=C(CC[C@@H](C(=O)NCc1cccc(C(F)(F)F)c1)N1C(=O)[C@@H](N2C(=O)OC[C@@H]2c2ccccc2)[C@H]1/C=C/c1ccccc1)NCCc1ccccn1.
What is the InChIKey of (2S)-2-[(3S,4R)-2-oxo-3-[(4S)-2-oxo-4-phenyl-1,3-oxazolidin-3-yl]-4-[(E)-2-phenylethenyl]azetidin-1-yl]-N'-(2-pyridin-2-ylethyl)-N-[[3-(trifluoromethyl)phenyl]methyl]pentanediamide?
The InChIKey is VWMFLDNQPYPEMC-SUOHFUSSSA-N. The full InChI is InChI=1S/C40H38F3N5O5/c41-40(42,43)30-15-9-12-28(24-30)25-46-37(50)33(19-20-35(49)45-23-21-31-16-7-8-22-44-31)47-32(18-17-27-10-3-1-4-11-27)36(38(47)51)48-34(26-53-39(48)52)29-13-5-2-6-14-29/h1-18,22,24,32-34,36H,19-21,23,25-26H2,(H,45,49)(H,46,50)/b18-17+/t32-,33+,34-,36+/m1/s1.
What are the key properties of (2S)-2-[(3S,4R)-2-oxo-3-[(4S)-2-oxo-4-phenyl-1,3-oxazolidin-3-yl]-4-[(E)-2-phenylethenyl]azetidin-1-yl]-N'-(2-pyridin-2-ylethyl)-N-[[3-(trifluoromethyl)phenyl]methyl]pentanediamide?
(2S)-2-[(3S,4R)-2-oxo-3-[(4S)-2-oxo-4-phenyl-1,3-oxazolidin-3-yl]-4-[(E)-2-phenylethenyl]azetidin-1-yl]-N'-(2-pyridin-2-ylethyl)-N-[[3-(trifluoromethyl)phenyl]methyl]pentanediamide has a molecular weight of 725.77 g/mol, XLogP of 5.71, 14 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[(3S,4R)-2-oxo-3-[(4S)-2-oxo-4-phenyl-1,3-oxazolidin-3-yl]-4-[(E)-2-phenylethenyl]azetidin-1-yl]-N'-(2-pyridin-2-ylethyl)-N-[[3-(trifluoromethyl)phenyl]methyl]pentanediamide is sourced from PubChem (CID 56601517), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).