3-N-[(2S,3R)-1-(3,5-difluorophenyl)-3-hydroxy-4-(2-phenylpropan-2-ylamino)butan-2-yl]benzene-1,3-dicarboxamide

C27H29F2N3O3 — CID 21085221

IUPAC3-N-[(2S,3R)-1-(3,5-difluorophenyl)-3-hydroxy-4-(2-phenylpropan-2-ylamino)butan-2-yl]benzene-1,3-dicarboxamide
SMILESCC(C)(NC[C@@H](O)[C@H](Cc1cc(F)cc(F)c1)NC(=O)c1cccc(C(N)=O)c1)c1ccccc1
InChIInChI=1S/C27H29F2N3O3/c1-27(2,20-9-4-3-5-10-20)31-16-24(33)23(13-17-11-21(28)15-22(29)12-17)32-26(35)19-8-6-7-18(14-19)25(30)34/h3-12,14-15,23-24,31,33H,13,16H2,1-2H3,(H2,30,34)(H,32,35)/t23-,24+/m0/s1
InChIKeyZFARSJCIMCOGFE-BJKOFHAPSA-N
MW481.54 g/mol
LogP3.29
Rot. Bonds10

About 3-N-[(2S,3R)-1-(3,5-difluorophenyl)-3-hydroxy-4-(2-phenylpropan-2-ylamino)butan-2-yl]benzene-1,3-dicarboxamide

3-N-[(2S,3R)-1-(3,5-difluorophenyl)-3-hydroxy-4-(2-phenylpropan-2-ylamino)butan-2-yl]benzene-1,3-dicarboxamide (PubChem CID 21085221) has the molecular formula C27H29F2N3O3 and a molecular weight of 481.54 g/mol. Its IUPAC name is 3-N-[(2S,3R)-1-(3,5-difluorophenyl)-3-hydroxy-4-(2-phenylpropan-2-ylamino)butan-2-yl]benzene-1,3-dicarboxamide.

Molecular Properties

Compound Name3-N-[(2S,3R)-1-(3,5-difluorophenyl)-3-hydroxy-4-(2-phenylpropan-2-ylamino)butan-2-yl]benzene-1,3-dicarboxamide
PubChem CID21085221
Molecular FormulaC27H29F2N3O3
Molecular Weight481.54 g/mol
Exact Mass481.22
IUPAC Name3-N-[(2S,3R)-1-(3,5-difluorophenyl)-3-hydroxy-4-(2-phenylpropan-2-ylamino)butan-2-yl]benzene-1,3-dicarboxamide
SMILESCC(C)(NC[C@@H](O)[C@H](Cc1cc(F)cc(F)c1)NC(=O)c1cccc(C(N)=O)c1)c1ccccc1
InChIInChI=1S/C27H29F2N3O3/c1-27(2,20-9-4-3-5-10-20)31-16-24(33)23(13-17-11-21(28)15-22(29)12-17)32-26(35)19-8-6-7-18(14-19)25(30)34/h3-12,14-15,23-24,31,33H,13,16H2,1-2H3,(H2,30,34)(H,32,35)/t23-,24+/m0/s1
InChIKeyZFARSJCIMCOGFE-BJKOFHAPSA-N
XLogP3.29
TPSA104.45 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500481.54
LogP ≤ 53.29
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

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Related Compounds

[(2S,3R)-1-(3,5-difluorophenyl)-3-hydroxy-4-(2-phenylpropan-2-ylamino)butan-2-yl]carbamic acid
CID 68607763
5-chloro-1-N-[(2S,3R)-1-(3,5-difluorophenyl)-3-hydroxy-4-(2-phenylpropan-2-ylamino)butan-2-yl]-3-N,3-N-bis(2-methoxyethyl)benzene-1,3-dicarboxamide
CID 69412258
N-[(2S,3S)-1-(3,5-difluorophenyl)-4-[2-(3-ethylphenyl)propan-2-ylamino]-3-hydroxybutan-2-yl]acetamide
CID 68539525
N-[(2S,3R)-1-(3,5-difluorophenyl)-4-[2-(3-ethylphenyl)propan-2-ylamino]-3-hydroxybutan-2-yl]-2,2-difluoroacetamide
CID 58909372
(2R,3S)-3-amino-4-(3,5-difluorophenyl)-1-(2-phenylpropan-2-ylamino)butan-2-ol
CID 68609026
N-[(2S,3R)-3-hydroxy-1-phenyl-4-(2-phenylpropan-2-ylamino)butan-2-yl]pyridine-4-carboxamide
CID 71717624
N-[(2S,3R)-1-(3,5-difluorophenyl)-4-[2-[3-(2,2-dimethylpropyl)phenyl]propan-2-ylamino]-3-hydroxybutan-2-yl]-2-fluoroacetamide
CID 10344386
[(2S,3R)-3-hydroxy-1-phenyl-4-(2-phenylpropan-2-ylamino)butan-2-yl]carbamic acid
CID 141047745
1-N-[(2S,3R)-4-[(3-carbamoylphenyl)methylamino]-1-(3,5-difluorophenyl)-3-hydroxybutan-2-yl]-5-methyl-3-N,3-N-dipropylbenzene-1,3-dicarboxamide
CID 68837118
3-benzoyl-N-[1-(3,5-difluorophenyl)-3-hydroxy-4-[(3-methoxyphenyl)methylamino]butan-2-yl]benzamide
CID 21085714
[(2S,3R)-1-(3,5-difluorophenyl)-4-[2-(3-ethylphenyl)propan-2-ylamino]-3-hydroxybutan-2-yl] carbamate
CID 68610138
N-[(2S,3R)-1-(3,5-difluorophenyl)-3-hydroxy-4-[[1-[3-[(2-methylpropan-2-yl)oxy]phenyl]cyclopropyl]amino]butan-2-yl]benzamide
CID 58866070

Frequently Asked Questions

What is the IUPAC name of 3-N-[(2S,3R)-1-(3,5-difluorophenyl)-3-hydroxy-4-(2-phenylpropan-2-ylamino)butan-2-yl]benzene-1,3-dicarboxamide?
The IUPAC name of 3-N-[(2S,3R)-1-(3,5-difluorophenyl)-3-hydroxy-4-(2-phenylpropan-2-ylamino)butan-2-yl]benzene-1,3-dicarboxamide (CID 21085221) is 3-N-[(2S,3R)-1-(3,5-difluorophenyl)-3-hydroxy-4-(2-phenylpropan-2-ylamino)butan-2-yl]benzene-1,3-dicarboxamide.
What is the SMILES notation for 3-N-[(2S,3R)-1-(3,5-difluorophenyl)-3-hydroxy-4-(2-phenylpropan-2-ylamino)butan-2-yl]benzene-1,3-dicarboxamide?
The canonical SMILES for 3-N-[(2S,3R)-1-(3,5-difluorophenyl)-3-hydroxy-4-(2-phenylpropan-2-ylamino)butan-2-yl]benzene-1,3-dicarboxamide is CC(C)(NC[C@@H](O)[C@H](Cc1cc(F)cc(F)c1)NC(=O)c1cccc(C(N)=O)c1)c1ccccc1.
What is the InChIKey of 3-N-[(2S,3R)-1-(3,5-difluorophenyl)-3-hydroxy-4-(2-phenylpropan-2-ylamino)butan-2-yl]benzene-1,3-dicarboxamide?
The InChIKey is ZFARSJCIMCOGFE-BJKOFHAPSA-N. The full InChI is InChI=1S/C27H29F2N3O3/c1-27(2,20-9-4-3-5-10-20)31-16-24(33)23(13-17-11-21(28)15-22(29)12-17)32-26(35)19-8-6-7-18(14-19)25(30)34/h3-12,14-15,23-24,31,33H,13,16H2,1-2H3,(H2,30,34)(H,32,35)/t23-,24+/m0/s1.
What are the key properties of 3-N-[(2S,3R)-1-(3,5-difluorophenyl)-3-hydroxy-4-(2-phenylpropan-2-ylamino)butan-2-yl]benzene-1,3-dicarboxamide?
3-N-[(2S,3R)-1-(3,5-difluorophenyl)-3-hydroxy-4-(2-phenylpropan-2-ylamino)butan-2-yl]benzene-1,3-dicarboxamide has a molecular weight of 481.54 g/mol, XLogP of 3.29, 10 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-N-[(2S,3R)-1-(3,5-difluorophenyl)-3-hydroxy-4-(2-phenylpropan-2-ylamino)butan-2-yl]benzene-1,3-dicarboxamide is sourced from PubChem (CID 21085221), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).