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

C44H62Cl2N6O5 — CID 167700769

IUPAC4-[(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
SMILESCC(C)[C@H](CC(=O)NC[C@H](Cc1ccc(O)c(Cl)c1)N(C)C)c1cccnc1.CC(C)[C@H](CC(=O)O)c1cccnc1.CN(C)[C@H](CN)Cc1ccc(O)c(Cl)c1
InChIInChI=1S/C22H30ClN3O2.C11H17ClN2O.C11H15NO2/c1-15(2)19(17-6-5-9-24-13-17)12-22(28)25-14-18(26(3)4)10-16-7-8-21(27)20(23)11-16;1-14(2)9(7-13)5-8-3-4-11(15)10(12)6-8;1-8(2)10(6-11(13)14)9-4-3-5-12-7-9/h5-9,11,13,15,18-19,27H,10,12,14H2,1-4H3,(H,25,28);3-4,6,9,15H,5,7,13H2,1-2H3;3-5,7-8,10H,6H2,1-2H3,(H,13,14)/t18-,19-;9-;10-/m000/s1
InChIKeyYIVJEGICJYZUGO-FZRFHUJASA-N
MW825.92 g/mol
LogP7.63
Rot. Bonds17

About 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

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 (PubChem CID 167700769) has the molecular formula C44H62Cl2N6O5 and a molecular weight of 825.92 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name4-[(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
PubChem CID167700769
Molecular FormulaC44H62Cl2N6O5
Molecular Weight825.92 g/mol
Exact Mass824.42
IUPAC Name4-[(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
SMILESCC(C)[C@H](CC(=O)NC[C@H](Cc1ccc(O)c(Cl)c1)N(C)C)c1cccnc1.CC(C)[C@H](CC(=O)O)c1cccnc1.CN(C)[C@H](CN)Cc1ccc(O)c(Cl)c1
InChIInChI=1S/C22H30ClN3O2.C11H17ClN2O.C11H15NO2/c1-15(2)19(17-6-5-9-24-13-17)12-22(28)25-14-18(26(3)4)10-16-7-8-21(27)20(23)11-16;1-14(2)9(7-13)5-8-3-4-11(15)10(12)6-8;1-8(2)10(6-11(13)14)9-4-3-5-12-7-9/h5-9,11,13,15,18-19,27H,10,12,14H2,1-4H3,(H,25,28);3-4,6,9,15H,5,7,13H2,1-2H3;3-5,7-8,10H,6H2,1-2H3,(H,13,14)/t18-,19-;9-;10-/m000/s1
InChIKeyYIVJEGICJYZUGO-FZRFHUJASA-N
XLogP7.63
TPSA165.14 Ų
H-Bond Donors5
H-Bond Acceptors9
Rotatable Bonds17
Heavy Atoms57
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500825.92
LogP ≤ 57.63
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 109

Analyze 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 with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(3S)-N-[(2S)-3-(3-chloro-4-hydroxyphenyl)-2-(dimethylamino)propyl]-4-methyl-3-pyridin-3-ylpentanamide
CID 165405389
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
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
(3R)-N-[(2S)-3-(3-chloro-4-hydroxyphenyl)-2-(dimethylamino)propyl]-4-cyclopropyl-3-pyridin-3-ylbutanamide
CID 165404957
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)-3-amino-2-(dimethylamino)propyl]phenol;(3S)-N-[(2S)-2-(dimethylamino)-3-(4-hydroxyphenyl)propyl]-3-phenylbutanamide;(3S)-3-phenylbutanoic acid;sulfane
CID 167585340
1-[4-[(2S)-3-amino-2-(dimethylamino)propyl]-3-methylphenyl]propan-1-one;(3R)-N-[(2S)-2-(dimethylamino)-3-(2-methyl-4-propanoylphenyl)propyl]-5-methyl-3-pyridin-3-ylhexanamide;(3R)-5-methyl-3-pyridin-3-ylhexanoic acid
CID 167610227
(3S)-4-methyl-3-pyridin-3-ylpentanoic acid
CID 95426489
(4S)-5-(3-chloro-4-hydroxyphenyl)-2-(2-cyclopropyl-1-pyridin-3-ylethyl)-4-(dimethylamino)pentanamide
CID 171054450
[2-chloro-4-[2-(dimethylamino)-3-[[(3S)-3-phenylbutanoyl]amino]propyl]phenyl] acetate
CID 165405285
3-cyclopropyl-N-[2-(dimethylamino)-3-(4-hydroxyphenyl)propyl]-3-pyridin-3-ylpropanamide
CID 175526153
(3S)-N-[(2S)-2-(dimethylamino)-3-(4-hydroxyphenyl)propyl]-3-(1-methylcyclopropyl)-3-pyridin-3-ylpropanamide
CID 165404885

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CC(C)[C@H](CC(=O)NC[C@H](Cc1ccc(O)c(Cl)c1)N(C)C)c1cccnc1.CC(C)[C@H](CC(=O)O)c1cccnc1.CN(C)[C@H](CN)Cc1ccc(O)c(Cl)c1.
What is the InChIKey of 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?
The InChIKey is YIVJEGICJYZUGO-FZRFHUJASA-N. The full InChI is InChI=1S/C22H30ClN3O2.C11H17ClN2O.C11H15NO2/c1-15(2)19(17-6-5-9-24-13-17)12-22(28)25-14-18(26(3)4)10-16-7-8-21(27)20(23)11-16;1-14(2)9(7-13)5-8-3-4-11(15)10(12)6-8;1-8(2)10(6-11(13)14)9-4-3-5-12-7-9/h5-9,11,13,15,18-19,27H,10,12,14H2,1-4H3,(H,25,28);3-4,6,9,15H,5,7,13H2,1-2H3;3-5,7-8,10H,6H2,1-2H3,(H,13,14)/t18-,19-;9-;10-/m000/s1.
What are the key properties of 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?
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 has a molecular weight of 825.92 g/mol, XLogP of 7.63, 17 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-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 is sourced from PubChem (CID 167700769), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).