(2R,3R)-N-[(1S,2R)-1-(3-butan-2-ylphenyl)-1-hydroxypropan-2-yl]-3-methoxy-2-methyl-3-[(2S)-1-methylpyrrolidin-2-yl]propanamide

C23H38N2O3 — CID 139562319

IUPAC(2R,3R)-N-[(1S,2R)-1-(3-butan-2-ylphenyl)-1-hydroxypropan-2-yl]-3-methoxy-2-methyl-3-[(2S)-1-methylpyrrolidin-2-yl]propanamide
SMILESCCC(C)c1cccc([C@H](O)[C@@H](C)NC(=O)[C@H](C)[C@@H](OC)[C@@H]2CCCN2C)c1
InChIInChI=1S/C23H38N2O3/c1-7-15(2)18-10-8-11-19(14-18)21(26)17(4)24-23(27)16(3)22(28-6)20-12-9-13-25(20)5/h8,10-11,14-17,20-22,26H,7,9,12-13H2,1-6H3,(H,24,27)/t15?,16-,17-,20+,21-,22-/m1/s1
InChIKeyNEOCGKQPRNZSQA-GLJNIQRZSA-N
MW390.57 g/mol
LogP3.48
Rot. Bonds9

About (2R,3R)-N-[(1S,2R)-1-(3-butan-2-ylphenyl)-1-hydroxypropan-2-yl]-3-methoxy-2-methyl-3-[(2S)-1-methylpyrrolidin-2-yl]propanamide

(2R,3R)-N-[(1S,2R)-1-(3-butan-2-ylphenyl)-1-hydroxypropan-2-yl]-3-methoxy-2-methyl-3-[(2S)-1-methylpyrrolidin-2-yl]propanamide (PubChem CID 139562319) has the molecular formula C23H38N2O3 and a molecular weight of 390.57 g/mol. Its IUPAC name is (2R,3R)-N-[(1S,2R)-1-(3-butan-2-ylphenyl)-1-hydroxypropan-2-yl]-3-methoxy-2-methyl-3-[(2S)-1-methylpyrrolidin-2-yl]propanamide.

Molecular Properties

Compound Name(2R,3R)-N-[(1S,2R)-1-(3-butan-2-ylphenyl)-1-hydroxypropan-2-yl]-3-methoxy-2-methyl-3-[(2S)-1-methylpyrrolidin-2-yl]propanamide
PubChem CID139562319
Molecular FormulaC23H38N2O3
Molecular Weight390.57 g/mol
Exact Mass390.29
IUPAC Name(2R,3R)-N-[(1S,2R)-1-(3-butan-2-ylphenyl)-1-hydroxypropan-2-yl]-3-methoxy-2-methyl-3-[(2S)-1-methylpyrrolidin-2-yl]propanamide
SMILESCCC(C)c1cccc([C@H](O)[C@@H](C)NC(=O)[C@H](C)[C@@H](OC)[C@@H]2CCCN2C)c1
InChIInChI=1S/C23H38N2O3/c1-7-15(2)18-10-8-11-19(14-18)21(26)17(4)24-23(27)16(3)22(28-6)20-12-9-13-25(20)5/h8,10-11,14-17,20-22,26H,7,9,12-13H2,1-6H3,(H,24,27)/t15?,16-,17-,20+,21-,22-/m1/s1
InChIKeyNEOCGKQPRNZSQA-GLJNIQRZSA-N
XLogP3.48
TPSA61.80 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.57
LogP ≤ 53.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze (2R,3R)-N-[(1S,2R)-1-(3-butan-2-ylphenyl)-1-hydroxypropan-2-yl]-3-methoxy-2-methyl-3-[(2S)-1-methylpyrrolidin-2-yl]propanamide with MolForge

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Related Compounds

Monomethylauristatin E
CID 11542188
L-Valinamide, N,N-dimethyl-L-valyl-N-[(1S,2R)-4-[(2S)-2-[(1R,2R)-3-[[(1R,2S)-2-hydro xy-1-methyl-
CID 11498622
1-Phenyl-2-decanoylamino-3-morpholino-1-propanol
CID 3129
N-[(1R,3R)-3-hydroxy-1-(hydroxymethyl)-3-phenylpropyl]tridecanamide
CID 10045162
N-[(1R,3R)-3-hydroxy-1-(hydroxymethyl)-3-phenylpropyl]tetradecanamide
CID 11143662
DL-threo-PDMP
CID 11957678
N-[(2R,4R)-1,4-dihydroxy-4-phenylbutan-2-yl]pentadecanamide
CID 10971504
(2S)-2-[[(2S)-2-(dimethylamino)-3-methylbutanoyl]amino]-N-[(3R,4S,5S)-1-[(2S,4R)-4-hydroxy-2-[(1R,2R)-1-methoxy-2-methyl-3-oxo-3-(2-phenylethylamino)propyl]pyrrolidin-1-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-N,3-dimethylbutanamide
CID 168276924
D-erythro-MAPP
CID 124735
N-[(1R,2R)-1-hydroxy-3-morpholin-4-yl-1-phenylpropan-2-yl]decanamide
CID 6610216
N-[(2R,4R)-1,4-dihydroxy-4-phenylbutan-2-yl]dodecanamide
CID 11046702
Vedotin
CID 53297465

Frequently Asked Questions

What is the IUPAC name of (2R,3R)-N-[(1S,2R)-1-(3-butan-2-ylphenyl)-1-hydroxypropan-2-yl]-3-methoxy-2-methyl-3-[(2S)-1-methylpyrrolidin-2-yl]propanamide?
The IUPAC name of (2R,3R)-N-[(1S,2R)-1-(3-butan-2-ylphenyl)-1-hydroxypropan-2-yl]-3-methoxy-2-methyl-3-[(2S)-1-methylpyrrolidin-2-yl]propanamide (CID 139562319) is (2R,3R)-N-[(1S,2R)-1-(3-butan-2-ylphenyl)-1-hydroxypropan-2-yl]-3-methoxy-2-methyl-3-[(2S)-1-methylpyrrolidin-2-yl]propanamide.
What is the SMILES notation for (2R,3R)-N-[(1S,2R)-1-(3-butan-2-ylphenyl)-1-hydroxypropan-2-yl]-3-methoxy-2-methyl-3-[(2S)-1-methylpyrrolidin-2-yl]propanamide?
The canonical SMILES for (2R,3R)-N-[(1S,2R)-1-(3-butan-2-ylphenyl)-1-hydroxypropan-2-yl]-3-methoxy-2-methyl-3-[(2S)-1-methylpyrrolidin-2-yl]propanamide is CCC(C)c1cccc([C@H](O)[C@@H](C)NC(=O)[C@H](C)[C@@H](OC)[C@@H]2CCCN2C)c1.
What is the InChIKey of (2R,3R)-N-[(1S,2R)-1-(3-butan-2-ylphenyl)-1-hydroxypropan-2-yl]-3-methoxy-2-methyl-3-[(2S)-1-methylpyrrolidin-2-yl]propanamide?
The InChIKey is NEOCGKQPRNZSQA-GLJNIQRZSA-N. The full InChI is InChI=1S/C23H38N2O3/c1-7-15(2)18-10-8-11-19(14-18)21(26)17(4)24-23(27)16(3)22(28-6)20-12-9-13-25(20)5/h8,10-11,14-17,20-22,26H,7,9,12-13H2,1-6H3,(H,24,27)/t15?,16-,17-,20+,21-,22-/m1/s1.
What are the key properties of (2R,3R)-N-[(1S,2R)-1-(3-butan-2-ylphenyl)-1-hydroxypropan-2-yl]-3-methoxy-2-methyl-3-[(2S)-1-methylpyrrolidin-2-yl]propanamide?
(2R,3R)-N-[(1S,2R)-1-(3-butan-2-ylphenyl)-1-hydroxypropan-2-yl]-3-methoxy-2-methyl-3-[(2S)-1-methylpyrrolidin-2-yl]propanamide has a molecular weight of 390.57 g/mol, XLogP of 3.48, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3R)-N-[(1S,2R)-1-(3-butan-2-ylphenyl)-1-hydroxypropan-2-yl]-3-methoxy-2-methyl-3-[(2S)-1-methylpyrrolidin-2-yl]propanamide is sourced from PubChem (CID 139562319), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).