4-[(2S)-3-amino-2-(dimethylamino)propyl]-2-fluorobenzamide;4-[(2S)-2-(dimethylamino)-3-[[(3S)-4-methyl-3-pyridin-3-ylpentanoyl]amino]propyl]-2-fluorobenzamide;(3S)-4-methyl-3-pyridin-3-ylpentanoic acid

C46H64F2N8O5 — CID 167556170

IUPAC4-[(2S)-3-amino-2-(dimethylamino)propyl]-2-fluorobenzamide;4-[(2S)-2-(dimethylamino)-3-[[(3S)-4-methyl-3-pyridin-3-ylpentanoyl]amino]propyl]-2-fluorobenzamide;(3S)-4-methyl-3-pyridin-3-ylpentanoic acid
SMILESCC(C)[C@H](CC(=O)NC[C@H](Cc1ccc(C(N)=O)c(F)c1)N(C)C)c1cccnc1.CC(C)[C@H](CC(=O)O)c1cccnc1.CN(C)[C@H](CN)Cc1ccc(C(N)=O)c(F)c1
InChIInChI=1S/C23H31FN4O2.C12H18FN3O.C11H15NO2/c1-15(2)20(17-6-5-9-26-13-17)12-22(29)27-14-18(28(3)4)10-16-7-8-19(23(25)30)21(24)11-16;1-16(2)9(7-14)5-8-3-4-10(12(15)17)11(13)6-8;1-8(2)10(6-11(13)14)9-4-3-5-12-7-9/h5-9,11,13,15,18,20H,10,12,14H2,1-4H3,(H2,25,30)(H,27,29);3-4,6,9H,5,7,14H2,1-2H3,(H2,15,17);3-5,7-8,10H,6H2,1-2H3,(H,13,14)/t18-,20-;9-;10-/m000/s1
InChIKeyDASNPKYWUCDOEH-QMQOMTJWSA-N
MW847.07 g/mol
LogP5.39
Rot. Bonds19

About 4-[(2S)-3-amino-2-(dimethylamino)propyl]-2-fluorobenzamide;4-[(2S)-2-(dimethylamino)-3-[[(3S)-4-methyl-3-pyridin-3-ylpentanoyl]amino]propyl]-2-fluorobenzamide;(3S)-4-methyl-3-pyridin-3-ylpentanoic acid

4-[(2S)-3-amino-2-(dimethylamino)propyl]-2-fluorobenzamide;4-[(2S)-2-(dimethylamino)-3-[[(3S)-4-methyl-3-pyridin-3-ylpentanoyl]amino]propyl]-2-fluorobenzamide;(3S)-4-methyl-3-pyridin-3-ylpentanoic acid (PubChem CID 167556170) has the molecular formula C46H64F2N8O5 and a molecular weight of 847.07 g/mol. Its IUPAC name is 4-[(2S)-3-amino-2-(dimethylamino)propyl]-2-fluorobenzamide;4-[(2S)-2-(dimethylamino)-3-[[(3S)-4-methyl-3-pyridin-3-ylpentanoyl]amino]propyl]-2-fluorobenzamide;(3S)-4-methyl-3-pyridin-3-ylpentanoic acid.

Molecular Properties

Compound Name4-[(2S)-3-amino-2-(dimethylamino)propyl]-2-fluorobenzamide;4-[(2S)-2-(dimethylamino)-3-[[(3S)-4-methyl-3-pyridin-3-ylpentanoyl]amino]propyl]-2-fluorobenzamide;(3S)-4-methyl-3-pyridin-3-ylpentanoic acid
PubChem CID167556170
Molecular FormulaC46H64F2N8O5
Molecular Weight847.07 g/mol
Exact Mass846.50
IUPAC Name4-[(2S)-3-amino-2-(dimethylamino)propyl]-2-fluorobenzamide;4-[(2S)-2-(dimethylamino)-3-[[(3S)-4-methyl-3-pyridin-3-ylpentanoyl]amino]propyl]-2-fluorobenzamide;(3S)-4-methyl-3-pyridin-3-ylpentanoic acid
SMILESCC(C)[C@H](CC(=O)NC[C@H](Cc1ccc(C(N)=O)c(F)c1)N(C)C)c1cccnc1.CC(C)[C@H](CC(=O)O)c1cccnc1.CN(C)[C@H](CN)Cc1ccc(C(N)=O)c(F)c1
InChIInChI=1S/C23H31FN4O2.C12H18FN3O.C11H15NO2/c1-15(2)20(17-6-5-9-26-13-17)12-22(29)27-14-18(28(3)4)10-16-7-8-19(23(25)30)21(24)11-16;1-16(2)9(7-14)5-8-3-4-10(12(15)17)11(13)6-8;1-8(2)10(6-11(13)14)9-4-3-5-12-7-9/h5-9,11,13,15,18,20H,10,12,14H2,1-4H3,(H2,25,30)(H,27,29);3-4,6,9H,5,7,14H2,1-2H3,(H2,15,17);3-5,7-8,10H,6H2,1-2H3,(H,13,14)/t18-,20-;9-;10-/m000/s1
InChIKeyDASNPKYWUCDOEH-QMQOMTJWSA-N
XLogP5.39
TPSA210.86 Ų
H-Bond Donors5
H-Bond Acceptors9
Rotatable Bonds19
Heavy Atoms61
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500847.07
LogP ≤ 55.39
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 109

Analyze 4-[(2S)-3-amino-2-(dimethylamino)propyl]-2-fluorobenzamide;4-[(2S)-2-(dimethylamino)-3-[[(3S)-4-methyl-3-pyridin-3-ylpentanoyl]amino]propyl]-2-fluorobenzamide;(3S)-4-methyl-3-pyridin-3-ylpentanoic acid with MolForge

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Related Compounds

4-[(2S)-3-amino-2-(dimethylamino)propyl]-2-chlorophenol;(3S)-N-[(2S)-3-(3-chloro-4-hydroxyphenyl)-2-(dimethylamino)propyl]-4-methyl-3-pyridin-3-ylpentanamide;(3S)-4-methyl-3-pyridin-3-ylpentanoic acid
CID 167700769
(3S)-N-[(2S)-3-(3-chloro-4-hydroxyphenyl)-2-(dimethylamino)propyl]-4-methyl-3-pyridin-3-ylpentanamide
CID 165405389
4-[2-(dimethylamino)-3-[[3-phenyl-3-[1-(trifluoromethyl)cyclopropyl]propanoyl]amino]propyl]-2-fluorobenzamide
CID 175526182
4-[(2S)-2-(dimethylamino)-3-[[3-pyrimidin-5-yl-3-[1-(trifluoromethyl)cyclopropyl]propanoyl]amino]propyl]-2-fluorobenzamide
CID 166025323
4-[(2S)-3-amino-2-(dimethylamino)propyl]phenol;N-[(2S)-2-(dimethylamino)-3-(4-hydroxyphenyl)propyl]-3-pyridin-3-yl-3-[1-(trifluoromethyl)cyclopropyl]propanamide;3-pyridin-3-yl-3-[1-(trifluoromethyl)cyclopropyl]propanoic acid
CID 167573804
4-[(2S)-2-(dimethylamino)-3-[[(3S)-3-(2-methylpyrimidin-5-yl)-3-[1-(trifluoromethyl)cyclopropyl]propanoyl]amino]propyl]-2-fluorobenzamide
CID 166025519
4-[(2S)-3-amino-2-(dimethylamino)propyl]-2-fluoro-3-methylbenzamide;4-[(2S)-2-(dimethylamino)-3-[[(3R)-3-(5-fluoro-3-pyridinyl)-4,4-dimethylpentanoyl]amino]propyl]-2-fluoro-3-methylbenzamide;(3R)-3-(5-fluoro-3-pyridinyl)-4,4-dimethylpentanoic acid
CID 167615053
4-[(2S)-2-(dimethylamino)-3-[[(3S)-3-(1,3-thiazol-5-yl)-3-[1-(trifluoromethyl)cyclopropyl]propanoyl]amino]propyl]-2-fluorobenzamide
CID 165405456
4-[(2S)-3-amino-2-(dimethylamino)propyl]-2-chlorophenol;(3R)-N-[(2S)-3-(3-chloro-4-hydroxyphenyl)-2-(dimethylamino)propyl]-3-phenylbutanamide;(3R)-3-phenylbutanoic acid
CID 167634059
4-[(2S)-2-(dimethylamino)-3-[[(3S)-4,4-dimethyl-3-phenylpentanoyl]amino]propyl]-2-fluoro-N-methylbenzamide
CID 165405390
4-[2-(dimethylamino)-3-[(4-methyl-3-phenylpentanoyl)amino]propyl]-3,5-dimethylbenzamide
CID 174218367
4-[(2S)-3-amino-2-(dimethylamino)propyl]phenol;(3S)-N-[(2S)-2-(dimethylamino)-3-(4-hydroxyphenyl)propyl]-3-phenylbutanamide;(3S)-3-phenylbutanoic acid;sulfane
CID 167585340

Frequently Asked Questions

What is the IUPAC name of 4-[(2S)-3-amino-2-(dimethylamino)propyl]-2-fluorobenzamide;4-[(2S)-2-(dimethylamino)-3-[[(3S)-4-methyl-3-pyridin-3-ylpentanoyl]amino]propyl]-2-fluorobenzamide;(3S)-4-methyl-3-pyridin-3-ylpentanoic acid?
The IUPAC name of 4-[(2S)-3-amino-2-(dimethylamino)propyl]-2-fluorobenzamide;4-[(2S)-2-(dimethylamino)-3-[[(3S)-4-methyl-3-pyridin-3-ylpentanoyl]amino]propyl]-2-fluorobenzamide;(3S)-4-methyl-3-pyridin-3-ylpentanoic acid (CID 167556170) is 4-[(2S)-3-amino-2-(dimethylamino)propyl]-2-fluorobenzamide;4-[(2S)-2-(dimethylamino)-3-[[(3S)-4-methyl-3-pyridin-3-ylpentanoyl]amino]propyl]-2-fluorobenzamide;(3S)-4-methyl-3-pyridin-3-ylpentanoic acid.
What is the SMILES notation for 4-[(2S)-3-amino-2-(dimethylamino)propyl]-2-fluorobenzamide;4-[(2S)-2-(dimethylamino)-3-[[(3S)-4-methyl-3-pyridin-3-ylpentanoyl]amino]propyl]-2-fluorobenzamide;(3S)-4-methyl-3-pyridin-3-ylpentanoic acid?
The canonical SMILES for 4-[(2S)-3-amino-2-(dimethylamino)propyl]-2-fluorobenzamide;4-[(2S)-2-(dimethylamino)-3-[[(3S)-4-methyl-3-pyridin-3-ylpentanoyl]amino]propyl]-2-fluorobenzamide;(3S)-4-methyl-3-pyridin-3-ylpentanoic acid is CC(C)[C@H](CC(=O)NC[C@H](Cc1ccc(C(N)=O)c(F)c1)N(C)C)c1cccnc1.CC(C)[C@H](CC(=O)O)c1cccnc1.CN(C)[C@H](CN)Cc1ccc(C(N)=O)c(F)c1.
What is the InChIKey of 4-[(2S)-3-amino-2-(dimethylamino)propyl]-2-fluorobenzamide;4-[(2S)-2-(dimethylamino)-3-[[(3S)-4-methyl-3-pyridin-3-ylpentanoyl]amino]propyl]-2-fluorobenzamide;(3S)-4-methyl-3-pyridin-3-ylpentanoic acid?
The InChIKey is DASNPKYWUCDOEH-QMQOMTJWSA-N. The full InChI is InChI=1S/C23H31FN4O2.C12H18FN3O.C11H15NO2/c1-15(2)20(17-6-5-9-26-13-17)12-22(29)27-14-18(28(3)4)10-16-7-8-19(23(25)30)21(24)11-16;1-16(2)9(7-14)5-8-3-4-10(12(15)17)11(13)6-8;1-8(2)10(6-11(13)14)9-4-3-5-12-7-9/h5-9,11,13,15,18,20H,10,12,14H2,1-4H3,(H2,25,30)(H,27,29);3-4,6,9H,5,7,14H2,1-2H3,(H2,15,17);3-5,7-8,10H,6H2,1-2H3,(H,13,14)/t18-,20-;9-;10-/m000/s1.
What are the key properties of 4-[(2S)-3-amino-2-(dimethylamino)propyl]-2-fluorobenzamide;4-[(2S)-2-(dimethylamino)-3-[[(3S)-4-methyl-3-pyridin-3-ylpentanoyl]amino]propyl]-2-fluorobenzamide;(3S)-4-methyl-3-pyridin-3-ylpentanoic acid?
4-[(2S)-3-amino-2-(dimethylamino)propyl]-2-fluorobenzamide;4-[(2S)-2-(dimethylamino)-3-[[(3S)-4-methyl-3-pyridin-3-ylpentanoyl]amino]propyl]-2-fluorobenzamide;(3S)-4-methyl-3-pyridin-3-ylpentanoic acid has a molecular weight of 847.07 g/mol, XLogP of 5.39, 19 rotatable bonds, 5 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(2S)-3-amino-2-(dimethylamino)propyl]-2-fluorobenzamide;4-[(2S)-2-(dimethylamino)-3-[[(3S)-4-methyl-3-pyridin-3-ylpentanoyl]amino]propyl]-2-fluorobenzamide;(3S)-4-methyl-3-pyridin-3-ylpentanoic acid is sourced from PubChem (CID 167556170), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).