(2S,4R)-1-[(2R,3S)-3-amino-2-hydroxy-4-phenylbutyl]-N-tert-butyl-4-(pyridin-4-ylmethoxy)piperidine-2-carboxamide

C26H38N4O3 — CID 10813611

IUPAC(2S,4R)-1-[(2R,3S)-3-amino-2-hydroxy-4-phenylbutyl]-N-tert-butyl-4-(pyridin-4-ylmethoxy)piperidine-2-carboxamide
SMILESCC(C)(C)NC(=O)[C@@H]1C[C@H](OCc2ccncc2)CCN1C[C@@H](O)[C@@H](N)Cc1ccccc1
InChIInChI=1S/C26H38N4O3/c1-26(2,3)29-25(32)23-16-21(33-18-20-9-12-28-13-10-20)11-14-30(23)17-24(31)22(27)15-19-7-5-4-6-8-19/h4-10,12-13,21-24,31H,11,14-18,27H2,1-3H3,(H,29,32)/t21-,22+,23+,24-/m1/s1
InChIKeyTWVWJVWAGSISOL-NAVOZUGXSA-N
MW454.62 g/mol
LogP2.28
Rot. Bonds9

About (2S,4R)-1-[(2R,3S)-3-amino-2-hydroxy-4-phenylbutyl]-N-tert-butyl-4-(pyridin-4-ylmethoxy)piperidine-2-carboxamide

(2S,4R)-1-[(2R,3S)-3-amino-2-hydroxy-4-phenylbutyl]-N-tert-butyl-4-(pyridin-4-ylmethoxy)piperidine-2-carboxamide (PubChem CID 10813611) has the molecular formula C26H38N4O3 and a molecular weight of 454.62 g/mol. Its IUPAC name is (2S,4R)-1-[(2R,3S)-3-amino-2-hydroxy-4-phenylbutyl]-N-tert-butyl-4-(pyridin-4-ylmethoxy)piperidine-2-carboxamide.

Molecular Properties

Compound Name(2S,4R)-1-[(2R,3S)-3-amino-2-hydroxy-4-phenylbutyl]-N-tert-butyl-4-(pyridin-4-ylmethoxy)piperidine-2-carboxamide
PubChem CID10813611
Molecular FormulaC26H38N4O3
Molecular Weight454.62 g/mol
Exact Mass454.29
IUPAC Name(2S,4R)-1-[(2R,3S)-3-amino-2-hydroxy-4-phenylbutyl]-N-tert-butyl-4-(pyridin-4-ylmethoxy)piperidine-2-carboxamide
SMILESCC(C)(C)NC(=O)[C@@H]1C[C@H](OCc2ccncc2)CCN1C[C@@H](O)[C@@H](N)Cc1ccccc1
InChIInChI=1S/C26H38N4O3/c1-26(2,3)29-25(32)23-16-21(33-18-20-9-12-28-13-10-20)11-14-30(23)17-24(31)22(27)15-19-7-5-4-6-8-19/h4-10,12-13,21-24,31H,11,14-18,27H2,1-3H3,(H,29,32)/t21-,22+,23+,24-/m1/s1
InChIKeyTWVWJVWAGSISOL-NAVOZUGXSA-N
XLogP2.28
TPSA100.71 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500454.62
LogP ≤ 52.28
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Related Compounds

(2S,4R)-1-[(2R,3S)-3-amino-2-hydroxy-4-phenylbutyl]-N-tert-butyl-4-(pyridin-4-ylmethylsulfanyl)piperidine-2-carboxamide
CID 10743005
[(3S)-oxolan-3-yl] N-[(2S,3R)-4-[(2S,4R)-2-(tert-butylcarbamoyl)-4-(pyridin-4-ylmethoxy)piperidin-1-yl]-3-hydroxy-1-phenylbutan-2-yl]carbamate
CID 5327462
(2S)-1-[(2R,3S)-3-amino-2-hydroxy-4-phenylbutyl]-N-tert-butylpyrrolidine-2-carboxamide;molecular nitrogen
CID 131719114
tert-butyl (3S)-4-[(2R,3S)-3-amino-2-hydroxy-4-phenylbutyl]-3-(tert-butylcarbamoyl)piperazine-1-carboxylate
CID 15546771
benzyl N-[(2S,3R)-4-[(2S,4R)-4-benzyl-2-(tert-butylcarbamoyl)piperidin-1-yl]-3-hydroxy-1-phenylbutan-2-yl]carbamate
CID 503168
(3aR,7aS)-5-(3-amino-2-hydroxy-4-phenylbutyl)-N-tert-butyl-3,3a,4,6,7,7a-hexahydro-2H-thieno[3,2-c]pyridine-6-carboxamide
CID 59041396
benzyl N-[(2S,3R)-4-[(3R,4aS,8aS)-3-(tert-butylcarbamoyl)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-3-hydroxy-1-phenylbutan-2-yl]carbamate
CID 15487220
N-[(2S)-1-[[(2S,3R)-4-[(2S,4R)-2-(tert-butylcarbamoyl)-4-(pyridin-2-ylmethoxy)piperidin-1-yl]-3-hydroxy-1-phenylbutan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]quinoline-2-carboxamide
CID 503206
(2S)-1-(3-amino-2-hydroxy-4-phenylbutyl)-N-benzylpyrrolidine-2-carboxamide
CID 70047046
1-[(2R,3S)-3-amino-2-hydroxy-4-phenylbutyl]-3-tert-butyl-1-(pyridin-4-ylmethyl)urea
CID 10248605
(2S)-1-[(2R,3S)-3-[[(2S)-2-amino-3-methylbutanoyl]amino]-2-hydroxy-4-phenylbutyl]-N-tert-butylpiperidine-2-carboxamide
CID 10837115
benzyl N-[4-[(2S,4S)-2-(tert-butylcarbamoyl)-4-phenylmethoxypyrrolidin-1-yl]-3,4-dioxo-1-phenylbutan-2-yl]carbamate
CID 10507564

Frequently Asked Questions

What is the IUPAC name of (2S,4R)-1-[(2R,3S)-3-amino-2-hydroxy-4-phenylbutyl]-N-tert-butyl-4-(pyridin-4-ylmethoxy)piperidine-2-carboxamide?
The IUPAC name of (2S,4R)-1-[(2R,3S)-3-amino-2-hydroxy-4-phenylbutyl]-N-tert-butyl-4-(pyridin-4-ylmethoxy)piperidine-2-carboxamide (CID 10813611) is (2S,4R)-1-[(2R,3S)-3-amino-2-hydroxy-4-phenylbutyl]-N-tert-butyl-4-(pyridin-4-ylmethoxy)piperidine-2-carboxamide.
What is the SMILES notation for (2S,4R)-1-[(2R,3S)-3-amino-2-hydroxy-4-phenylbutyl]-N-tert-butyl-4-(pyridin-4-ylmethoxy)piperidine-2-carboxamide?
The canonical SMILES for (2S,4R)-1-[(2R,3S)-3-amino-2-hydroxy-4-phenylbutyl]-N-tert-butyl-4-(pyridin-4-ylmethoxy)piperidine-2-carboxamide is CC(C)(C)NC(=O)[C@@H]1C[C@H](OCc2ccncc2)CCN1C[C@@H](O)[C@@H](N)Cc1ccccc1.
What is the InChIKey of (2S,4R)-1-[(2R,3S)-3-amino-2-hydroxy-4-phenylbutyl]-N-tert-butyl-4-(pyridin-4-ylmethoxy)piperidine-2-carboxamide?
The InChIKey is TWVWJVWAGSISOL-NAVOZUGXSA-N. The full InChI is InChI=1S/C26H38N4O3/c1-26(2,3)29-25(32)23-16-21(33-18-20-9-12-28-13-10-20)11-14-30(23)17-24(31)22(27)15-19-7-5-4-6-8-19/h4-10,12-13,21-24,31H,11,14-18,27H2,1-3H3,(H,29,32)/t21-,22+,23+,24-/m1/s1.
What are the key properties of (2S,4R)-1-[(2R,3S)-3-amino-2-hydroxy-4-phenylbutyl]-N-tert-butyl-4-(pyridin-4-ylmethoxy)piperidine-2-carboxamide?
(2S,4R)-1-[(2R,3S)-3-amino-2-hydroxy-4-phenylbutyl]-N-tert-butyl-4-(pyridin-4-ylmethoxy)piperidine-2-carboxamide has a molecular weight of 454.62 g/mol, XLogP of 2.28, 9 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,4R)-1-[(2R,3S)-3-amino-2-hydroxy-4-phenylbutyl]-N-tert-butyl-4-(pyridin-4-ylmethoxy)piperidine-2-carboxamide is sourced from PubChem (CID 10813611), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).