(3R)-N-[(2S)-2-(dimethylamino)-3-(2,6-dimethyl-4-propanoylphenyl)propyl]-5-methyl-3-pyridin-2-ylhexanamide

C28H41N3O2 — CID 167578145

IUPAC(3R)-N-[(2S)-2-(dimethylamino)-3-(2,6-dimethyl-4-propanoylphenyl)propyl]-5-methyl-3-pyridin-2-ylhexanamide
SMILESCCC(=O)c1cc(C)c(C[C@@H](CNC(=O)C[C@@H](CC(C)C)c2ccccn2)N(C)C)c(C)c1
InChIInChI=1S/C28H41N3O2/c1-8-27(32)23-14-20(4)25(21(5)15-23)17-24(31(6)7)18-30-28(33)16-22(13-19(2)3)26-11-9-10-12-29-26/h9-12,14-15,19,22,24H,8,13,16-18H2,1-7H3,(H,30,33)/t22-,24+/m1/s1
InChIKeyNJMSGUUGWALOPK-VWNXMTODSA-N
MW451.66 g/mol
LogP5.10
Rot. Bonds12

About (3R)-N-[(2S)-2-(dimethylamino)-3-(2,6-dimethyl-4-propanoylphenyl)propyl]-5-methyl-3-pyridin-2-ylhexanamide

(3R)-N-[(2S)-2-(dimethylamino)-3-(2,6-dimethyl-4-propanoylphenyl)propyl]-5-methyl-3-pyridin-2-ylhexanamide (PubChem CID 167578145) has the molecular formula C28H41N3O2 and a molecular weight of 451.66 g/mol. Its IUPAC name is (3R)-N-[(2S)-2-(dimethylamino)-3-(2,6-dimethyl-4-propanoylphenyl)propyl]-5-methyl-3-pyridin-2-ylhexanamide.

Molecular Properties

Compound Name(3R)-N-[(2S)-2-(dimethylamino)-3-(2,6-dimethyl-4-propanoylphenyl)propyl]-5-methyl-3-pyridin-2-ylhexanamide
PubChem CID167578145
Molecular FormulaC28H41N3O2
Molecular Weight451.66 g/mol
Exact Mass451.32
IUPAC Name(3R)-N-[(2S)-2-(dimethylamino)-3-(2,6-dimethyl-4-propanoylphenyl)propyl]-5-methyl-3-pyridin-2-ylhexanamide
SMILESCCC(=O)c1cc(C)c(C[C@@H](CNC(=O)C[C@@H](CC(C)C)c2ccccn2)N(C)C)c(C)c1
InChIInChI=1S/C28H41N3O2/c1-8-27(32)23-14-20(4)25(21(5)15-23)17-24(31(6)7)18-30-28(33)16-22(13-19(2)3)26-11-9-10-12-29-26/h9-12,14-15,19,22,24H,8,13,16-18H2,1-7H3,(H,30,33)/t22-,24+/m1/s1
InChIKeyNJMSGUUGWALOPK-VWNXMTODSA-N
XLogP5.10
TPSA62.30 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds12
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500451.66
LogP ≤ 55.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

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
3,4-dichloro-N-[(2S)-2-(dimethylamino)-3-(2,6-dimethyl-4-propanoylphenyl)propyl]benzamide
CID 158287477
4-[2-(dimethylamino)-3-[[(3S)-3-phenylbutanoyl]amino]propyl]-3,5-dimethylbenzamide
CID 139568807
4-[(2S)-3-[[(3S)-3-cyclopropyl-3-phenylpropanoyl]amino]-2-(dimethylamino)propyl]-3,5-dimethylbenzamide;4-[(2S)-3-[[(3R)-3-cyclopropyl-3-phenylpropanoyl]amino]-2-(dimethylamino)propyl]-3,5-dimethylbenzamide;4-[(2S)-2-(dimethylamino)-3-[[(3S)-4,4-dimethyl-3-phenylpentanoyl]amino]propyl]-3,5-dimethylbenzamide;4-[(2S)-2-(dimethylamino)-3-[[(3S)-5-methyl-3-phenylhexanoyl]amino]propyl]-3,5-dimethylbenzamide;4-[(2S)-2-(dimethylamino)-3-[[(3R)-4-methyl-3-phenylpentanoyl]amino]propyl]-3,5-dimethylbenzamide;4-[(2S)-2-(dimethylamino)-3-[[(3S)-4-methyl-3-phenylpentanoyl]amino]propyl]-3,5-dimethylbenzamide
CID 167626677
4-[2-(dimethylamino)-3-[[2-(N-propan-2-ylanilino)acetyl]amino]propyl]-3,5-dimethylbenzamide
CID 139569061
(3R)-N-[(2S)-2-(dimethylamino)-3-(3-fluoro-4-propanoylphenyl)propyl]-3-pyridin-2-yl-3-[1-(trifluoromethyl)cyclopropyl]propanamide
CID 167631600
(3S)-3-(5-chloro-2-pyridinyl)-N-[(2S)-2-(dimethylamino)-3-(2-methyl-4-propanoylphenyl)propyl]-3-[1-(trifluoromethyl)cyclopropyl]propanamide
CID 167668016
[(1S)-1-phenylethyl] N-[(2S)-3-(4-carbamoyl-2,6-dimethylphenyl)-2-(dimethylamino)propyl]carbamate
CID 139568826
(3S)-3-[1-(1,1-difluoroethyl)cyclopropyl]-N-[(2S)-2-(dimethylamino)-3-(2-methyl-4-propanoylphenyl)propyl]-3-phenylpropanamide
CID 167566287
N-[(2S)-2-(dimethylamino)-3-(2-methyl-4-propanoylphenyl)propyl]-3-pyridin-4-yl-3-[1-(trifluoromethyl)cyclopropyl]propanamide
CID 167662471
4-[(2S)-3-[(3-chlorobenzoyl)amino]-2-(dimethylamino)propyl]-N,3,5-trimethylbenzamide
CID 139568835
N-(2-methylpropyl)-2-[[(1R)-1-pyridin-2-ylethyl]amino]acetamide
CID 81406744

Frequently Asked Questions

What is the IUPAC name of (3R)-N-[(2S)-2-(dimethylamino)-3-(2,6-dimethyl-4-propanoylphenyl)propyl]-5-methyl-3-pyridin-2-ylhexanamide?
The IUPAC name of (3R)-N-[(2S)-2-(dimethylamino)-3-(2,6-dimethyl-4-propanoylphenyl)propyl]-5-methyl-3-pyridin-2-ylhexanamide (CID 167578145) is (3R)-N-[(2S)-2-(dimethylamino)-3-(2,6-dimethyl-4-propanoylphenyl)propyl]-5-methyl-3-pyridin-2-ylhexanamide.
What is the SMILES notation for (3R)-N-[(2S)-2-(dimethylamino)-3-(2,6-dimethyl-4-propanoylphenyl)propyl]-5-methyl-3-pyridin-2-ylhexanamide?
The canonical SMILES for (3R)-N-[(2S)-2-(dimethylamino)-3-(2,6-dimethyl-4-propanoylphenyl)propyl]-5-methyl-3-pyridin-2-ylhexanamide is CCC(=O)c1cc(C)c(C[C@@H](CNC(=O)C[C@@H](CC(C)C)c2ccccn2)N(C)C)c(C)c1.
What is the InChIKey of (3R)-N-[(2S)-2-(dimethylamino)-3-(2,6-dimethyl-4-propanoylphenyl)propyl]-5-methyl-3-pyridin-2-ylhexanamide?
The InChIKey is NJMSGUUGWALOPK-VWNXMTODSA-N. The full InChI is InChI=1S/C28H41N3O2/c1-8-27(32)23-14-20(4)25(21(5)15-23)17-24(31(6)7)18-30-28(33)16-22(13-19(2)3)26-11-9-10-12-29-26/h9-12,14-15,19,22,24H,8,13,16-18H2,1-7H3,(H,30,33)/t22-,24+/m1/s1.
What are the key properties of (3R)-N-[(2S)-2-(dimethylamino)-3-(2,6-dimethyl-4-propanoylphenyl)propyl]-5-methyl-3-pyridin-2-ylhexanamide?
(3R)-N-[(2S)-2-(dimethylamino)-3-(2,6-dimethyl-4-propanoylphenyl)propyl]-5-methyl-3-pyridin-2-ylhexanamide has a molecular weight of 451.66 g/mol, XLogP of 5.10, 12 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-N-[(2S)-2-(dimethylamino)-3-(2,6-dimethyl-4-propanoylphenyl)propyl]-5-methyl-3-pyridin-2-ylhexanamide is sourced from PubChem (CID 167578145), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).