N-[(2S,3R)-4-[[3-(dimethylamino)-2,2-dimethylpropyl]amino]-3-hydroxy-1-phenylbutan-2-yl]-3-phenylbutanamide

C27H41N3O2 — CID 68663172

IUPACN-[(2S,3R)-4-[[3-(dimethylamino)-2,2-dimethylpropyl]amino]-3-hydroxy-1-phenylbutan-2-yl]-3-phenylbutanamide
SMILESCC(CC(=O)N[C@@H](Cc1ccccc1)[C@H](O)CNCC(C)(C)CN(C)C)c1ccccc1
InChIInChI=1S/C27H41N3O2/c1-21(23-14-10-7-11-15-23)16-26(32)29-24(17-22-12-8-6-9-13-22)25(31)18-28-19-27(2,3)20-30(4)5/h6-15,21,24-25,28,31H,16-20H2,1-5H3,(H,29,32)/t21?,24-,25+/m0/s1
InChIKeyXAZXLAPSTOQGPM-DYCCLRLQSA-N
MW439.64 g/mol
LogP3.45
Rot. Bonds13

About N-[(2S,3R)-4-[[3-(dimethylamino)-2,2-dimethylpropyl]amino]-3-hydroxy-1-phenylbutan-2-yl]-3-phenylbutanamide

N-[(2S,3R)-4-[[3-(dimethylamino)-2,2-dimethylpropyl]amino]-3-hydroxy-1-phenylbutan-2-yl]-3-phenylbutanamide (PubChem CID 68663172) has the molecular formula C27H41N3O2 and a molecular weight of 439.64 g/mol. Its IUPAC name is N-[(2S,3R)-4-[[3-(dimethylamino)-2,2-dimethylpropyl]amino]-3-hydroxy-1-phenylbutan-2-yl]-3-phenylbutanamide.

Molecular Properties

Compound NameN-[(2S,3R)-4-[[3-(dimethylamino)-2,2-dimethylpropyl]amino]-3-hydroxy-1-phenylbutan-2-yl]-3-phenylbutanamide
PubChem CID68663172
Molecular FormulaC27H41N3O2
Molecular Weight439.64 g/mol
Exact Mass439.32
IUPAC NameN-[(2S,3R)-4-[[3-(dimethylamino)-2,2-dimethylpropyl]amino]-3-hydroxy-1-phenylbutan-2-yl]-3-phenylbutanamide
SMILESCC(CC(=O)N[C@@H](Cc1ccccc1)[C@H](O)CNCC(C)(C)CN(C)C)c1ccccc1
InChIInChI=1S/C27H41N3O2/c1-21(23-14-10-7-11-15-23)16-26(32)29-24(17-22-12-8-6-9-13-22)25(31)18-28-19-27(2,3)20-30(4)5/h6-15,21,24-25,28,31H,16-20H2,1-5H3,(H,29,32)/t21?,24-,25+/m0/s1
InChIKeyXAZXLAPSTOQGPM-DYCCLRLQSA-N
XLogP3.45
TPSA64.60 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds13
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.64
LogP ≤ 53.45
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Analyze N-[(2S,3R)-4-[[3-(dimethylamino)-2,2-dimethylpropyl]amino]-3-hydroxy-1-phenylbutan-2-yl]-3-phenylbutanamide with MolForge

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Related Compounds

N-[(2S,3R)-4-[(2,3-dimethylcyclohexyl)amino]-3-hydroxy-1-phenylbutan-2-yl]-3-phenylbutanamide
CID 68662730
[4-[(4-cyano-2,2-dimethylbutyl)amino]-3-hydroxy-1-phenylbutan-2-yl]carbamic acid
CID 22996389
tert-butyl N-[(2S,3S)-4-[[(3R)-3-(3,4-dihydroxybutanoylamino)-2-hydroxy-4-phenylbutyl]amino]-3-hydroxy-1-phenylbutan-2-yl]carbamate
CID 56982926
N-[4-(ethylamino)-3-hydroxy-1-phenylbutan-2-yl]acetamide
CID 143203130
(3S)-3-phenyl-N-[(2R)-4-phenylbutan-2-yl]butanamide
CID 40591277
N-tert-butyl-N-[(2S,3R)-4-[[(2R,3S)-3-(3,4-dihydroxybutanoylamino)-2-hydroxy-4-phenylbutyl]amino]-3-hydroxy-1-phenylbutan-2-yl]carbamate
CID 57368568
methyl N-[4-[(5-cyano-2,2-dimethylpentyl)amino]-3-hydroxy-1-phenylbutan-2-yl]carbamate
CID 142012199
[(2S,3S)-3-hydroxy-4-[(2-hydroxy-2-phenylethyl)amino]-1-phenylbutan-2-yl]carbamic acid
CID 69439631
[(2S,3S)-4-(3,3-dimethylbutylamino)-3-hydroxy-1-phenylbutan-2-yl]carbamic acid
CID 70144987
tert-butyl N-[(2S,3R)-3-hydroxy-4-(3-methylbutylamino)-1-phenylbutan-2-yl]carbamate
CID 91526659
N-[4-(2,2-dimethylpropylamino)-3-hydroxy-1-phenylbutan-2-yl]-2-[[methyl(phenyl)carbamoyl]amino]butanediamide
CID 67677596
2-[(2-chloroacetyl)amino]-N-[3-hydroxy-4-(2-methylpropylamino)-1-phenylbutan-2-yl]acetamide
CID 142112091

Frequently Asked Questions

What is the IUPAC name of N-[(2S,3R)-4-[[3-(dimethylamino)-2,2-dimethylpropyl]amino]-3-hydroxy-1-phenylbutan-2-yl]-3-phenylbutanamide?
The IUPAC name of N-[(2S,3R)-4-[[3-(dimethylamino)-2,2-dimethylpropyl]amino]-3-hydroxy-1-phenylbutan-2-yl]-3-phenylbutanamide (CID 68663172) is N-[(2S,3R)-4-[[3-(dimethylamino)-2,2-dimethylpropyl]amino]-3-hydroxy-1-phenylbutan-2-yl]-3-phenylbutanamide.
What is the SMILES notation for N-[(2S,3R)-4-[[3-(dimethylamino)-2,2-dimethylpropyl]amino]-3-hydroxy-1-phenylbutan-2-yl]-3-phenylbutanamide?
The canonical SMILES for N-[(2S,3R)-4-[[3-(dimethylamino)-2,2-dimethylpropyl]amino]-3-hydroxy-1-phenylbutan-2-yl]-3-phenylbutanamide is CC(CC(=O)N[C@@H](Cc1ccccc1)[C@H](O)CNCC(C)(C)CN(C)C)c1ccccc1.
What is the InChIKey of N-[(2S,3R)-4-[[3-(dimethylamino)-2,2-dimethylpropyl]amino]-3-hydroxy-1-phenylbutan-2-yl]-3-phenylbutanamide?
The InChIKey is XAZXLAPSTOQGPM-DYCCLRLQSA-N. The full InChI is InChI=1S/C27H41N3O2/c1-21(23-14-10-7-11-15-23)16-26(32)29-24(17-22-12-8-6-9-13-22)25(31)18-28-19-27(2,3)20-30(4)5/h6-15,21,24-25,28,31H,16-20H2,1-5H3,(H,29,32)/t21?,24-,25+/m0/s1.
What are the key properties of N-[(2S,3R)-4-[[3-(dimethylamino)-2,2-dimethylpropyl]amino]-3-hydroxy-1-phenylbutan-2-yl]-3-phenylbutanamide?
N-[(2S,3R)-4-[[3-(dimethylamino)-2,2-dimethylpropyl]amino]-3-hydroxy-1-phenylbutan-2-yl]-3-phenylbutanamide has a molecular weight of 439.64 g/mol, XLogP of 3.45, 13 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2S,3R)-4-[[3-(dimethylamino)-2,2-dimethylpropyl]amino]-3-hydroxy-1-phenylbutan-2-yl]-3-phenylbutanamide is sourced from PubChem (CID 68663172), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).