N-[(2S,3S)-1-(3,5-difluorophenyl)-4-[(3-ethylphenyl)methylamino]-3-hydroxybutan-2-yl]-3-(2-oxo-1,3-benzoxazol-3-yl)propanamide

C29H31F2N3O4 — CID 68608258

IUPACN-[(2S,3S)-1-(3,5-difluorophenyl)-4-[(3-ethylphenyl)methylamino]-3-hydroxybutan-2-yl]-3-(2-oxo-1,3-benzoxazol-3-yl)propanamide
SMILESCCc1cccc(CNC[C@H](O)[C@H](Cc2cc(F)cc(F)c2)NC(=O)CCn2c(=O)oc3ccccc32)c1
InChIInChI=1S/C29H31F2N3O4/c1-2-19-6-5-7-20(12-19)17-32-18-26(35)24(15-21-13-22(30)16-23(31)14-21)33-28(36)10-11-34-25-8-3-4-9-27(25)38-29(34)37/h3-9,12-14,16,24,26,32,35H,2,10-11,15,17-18H2,1H3,(H,33,36)/t24-,26-/m0/s1
InChIKeyADKKQVLUFTYVRJ-AHWVRZQESA-N
MW523.58 g/mol
LogP3.70
Rot. Bonds12

About N-[(2S,3S)-1-(3,5-difluorophenyl)-4-[(3-ethylphenyl)methylamino]-3-hydroxybutan-2-yl]-3-(2-oxo-1,3-benzoxazol-3-yl)propanamide

N-[(2S,3S)-1-(3,5-difluorophenyl)-4-[(3-ethylphenyl)methylamino]-3-hydroxybutan-2-yl]-3-(2-oxo-1,3-benzoxazol-3-yl)propanamide (PubChem CID 68608258) has the molecular formula C29H31F2N3O4 and a molecular weight of 523.58 g/mol. Its IUPAC name is N-[(2S,3S)-1-(3,5-difluorophenyl)-4-[(3-ethylphenyl)methylamino]-3-hydroxybutan-2-yl]-3-(2-oxo-1,3-benzoxazol-3-yl)propanamide.

Molecular Properties

Compound NameN-[(2S,3S)-1-(3,5-difluorophenyl)-4-[(3-ethylphenyl)methylamino]-3-hydroxybutan-2-yl]-3-(2-oxo-1,3-benzoxazol-3-yl)propanamide
PubChem CID68608258
Molecular FormulaC29H31F2N3O4
Molecular Weight523.58 g/mol
Exact Mass523.23
IUPAC NameN-[(2S,3S)-1-(3,5-difluorophenyl)-4-[(3-ethylphenyl)methylamino]-3-hydroxybutan-2-yl]-3-(2-oxo-1,3-benzoxazol-3-yl)propanamide
SMILESCCc1cccc(CNC[C@H](O)[C@H](Cc2cc(F)cc(F)c2)NC(=O)CCn2c(=O)oc3ccccc32)c1
InChIInChI=1S/C29H31F2N3O4/c1-2-19-6-5-7-20(12-19)17-32-18-26(35)24(15-21-13-22(30)16-23(31)14-21)33-28(36)10-11-34-25-8-3-4-9-27(25)38-29(34)37/h3-9,12-14,16,24,26,32,35H,2,10-11,15,17-18H2,1H3,(H,33,36)/t24-,26-/m0/s1
InChIKeyADKKQVLUFTYVRJ-AHWVRZQESA-N
XLogP3.70
TPSA96.50 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500523.58
LogP ≤ 53.70
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Related Compounds

N-[(2R,3R)-1-(3,5-difluorophenyl)-4-[(3-ethylphenyl)methylamino]-3-hydroxybutan-2-yl]-3-(2-oxo-1,3-benzoxazol-3-yl)propanamide
CID 10174728
4-dibenzofuran-2-yl-N-[(2S,3S)-1-(3,5-difluorophenyl)-4-[(3-ethylphenyl)methylamino]-3-hydroxybutan-2-yl]-4-oxobutanamide
CID 68663198
N-[1-(3,5-difluorophenyl)-4-[(3-ethylphenyl)methylamino]-3-hydroxybutan-2-yl]-1-benzofuran-2-carboxamide
CID 76545026
N-[(2S,3S)-1-(3,5-difluorophenyl)-4-[(3-ethylphenyl)methylamino]-3-hydroxybutan-2-yl]-2-(1,3-dioxoisoindol-2-yl)acetamide
CID 69025655
N-[(2S,3S)-1-(3,5-difluorophenyl)-4-[(3-ethylphenyl)methylamino]-3-hydroxybutan-2-yl]-1-benzofuran-2-carboxamide
CID 57451498
3-(benzenesulfonyl)-N-[(2S,3S)-1-(3,5-difluorophenyl)-4-[(3-ethylphenyl)methylamino]-3-hydroxybutan-2-yl]propanamide
CID 57487450
N-[(2S,3S)-1-(3,5-difluorophenyl)-4-[(3-ethylphenyl)methylamino]-3-hydroxybutan-2-yl]-5-(1,2,4-triazol-1-yl)pentanamide
CID 68611478
N'-[(2S,3R)-1-(3,5-difluorophenyl)-4-[(3-ethylphenyl)methylamino]-3-hydroxybutan-2-yl]-N-[3-(trifluoromethyl)phenyl]butanediamide
CID 68610204
N-[(2S,3S)-1-(3,5-difluorophenyl)-4-[(3-ethylphenyl)methylamino]-3-hydroxybutan-2-yl]-2-(2,3-dioxo-4-pentylpiperazin-1-yl)acetamide
CID 69025610
2-(1-butyl-2-oxo-4-pyridinyl)-N-[(2S,3S)-1-(3,5-difluorophenyl)-4-[(3-ethylphenyl)methylamino]-3-hydroxybutan-2-yl]acetamide
CID 57487540
N-[(2R,3S)-1-(3,5-difluorophenyl)-4-[(3-ethylphenyl)methylamino]-3-hydroxybutan-2-yl]-3,5-dimethylbenzamide
CID 159245492
N-[1-(3,5-difluorophenyl)-4-[(3-ethylphenyl)methylamino]-3-hydroxybutan-2-yl]-2-(4-ethoxyphenyl)acetamide
CID 21086530

Frequently Asked Questions

What is the IUPAC name of N-[(2S,3S)-1-(3,5-difluorophenyl)-4-[(3-ethylphenyl)methylamino]-3-hydroxybutan-2-yl]-3-(2-oxo-1,3-benzoxazol-3-yl)propanamide?
The IUPAC name of N-[(2S,3S)-1-(3,5-difluorophenyl)-4-[(3-ethylphenyl)methylamino]-3-hydroxybutan-2-yl]-3-(2-oxo-1,3-benzoxazol-3-yl)propanamide (CID 68608258) is N-[(2S,3S)-1-(3,5-difluorophenyl)-4-[(3-ethylphenyl)methylamino]-3-hydroxybutan-2-yl]-3-(2-oxo-1,3-benzoxazol-3-yl)propanamide.
What is the SMILES notation for N-[(2S,3S)-1-(3,5-difluorophenyl)-4-[(3-ethylphenyl)methylamino]-3-hydroxybutan-2-yl]-3-(2-oxo-1,3-benzoxazol-3-yl)propanamide?
The canonical SMILES for N-[(2S,3S)-1-(3,5-difluorophenyl)-4-[(3-ethylphenyl)methylamino]-3-hydroxybutan-2-yl]-3-(2-oxo-1,3-benzoxazol-3-yl)propanamide is CCc1cccc(CNC[C@H](O)[C@H](Cc2cc(F)cc(F)c2)NC(=O)CCn2c(=O)oc3ccccc32)c1.
What is the InChIKey of N-[(2S,3S)-1-(3,5-difluorophenyl)-4-[(3-ethylphenyl)methylamino]-3-hydroxybutan-2-yl]-3-(2-oxo-1,3-benzoxazol-3-yl)propanamide?
The InChIKey is ADKKQVLUFTYVRJ-AHWVRZQESA-N. The full InChI is InChI=1S/C29H31F2N3O4/c1-2-19-6-5-7-20(12-19)17-32-18-26(35)24(15-21-13-22(30)16-23(31)14-21)33-28(36)10-11-34-25-8-3-4-9-27(25)38-29(34)37/h3-9,12-14,16,24,26,32,35H,2,10-11,15,17-18H2,1H3,(H,33,36)/t24-,26-/m0/s1.
What are the key properties of N-[(2S,3S)-1-(3,5-difluorophenyl)-4-[(3-ethylphenyl)methylamino]-3-hydroxybutan-2-yl]-3-(2-oxo-1,3-benzoxazol-3-yl)propanamide?
N-[(2S,3S)-1-(3,5-difluorophenyl)-4-[(3-ethylphenyl)methylamino]-3-hydroxybutan-2-yl]-3-(2-oxo-1,3-benzoxazol-3-yl)propanamide has a molecular weight of 523.58 g/mol, XLogP of 3.70, 12 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2S,3S)-1-(3,5-difluorophenyl)-4-[(3-ethylphenyl)methylamino]-3-hydroxybutan-2-yl]-3-(2-oxo-1,3-benzoxazol-3-yl)propanamide is sourced from PubChem (CID 68608258), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).