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

C26H38N4O2S — CID 10743005

IUPAC(2S,4R)-1-[(2R,3S)-3-amino-2-hydroxy-4-phenylbutyl]-N-tert-butyl-4-(pyridin-4-ylmethylsulfanyl)piperidine-2-carboxamide
SMILESCC(C)(C)NC(=O)[C@@H]1C[C@H](SCc2ccncc2)CCN1C[C@@H](O)[C@@H](N)Cc1ccccc1
InChIInChI=1S/C26H38N4O2S/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
InChIKeyQYUYYHJSYUYTSG-NAVOZUGXSA-N
MW470.68 g/mol
LogP2.99
Rot. Bonds9

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

(2S,4R)-1-[(2R,3S)-3-amino-2-hydroxy-4-phenylbutyl]-N-tert-butyl-4-(pyridin-4-ylmethylsulfanyl)piperidine-2-carboxamide (PubChem CID 10743005) has the molecular formula C26H38N4O2S and a molecular weight of 470.68 g/mol. Its IUPAC name is (2S,4R)-1-[(2R,3S)-3-amino-2-hydroxy-4-phenylbutyl]-N-tert-butyl-4-(pyridin-4-ylmethylsulfanyl)piperidine-2-carboxamide.

Molecular Properties

Compound Name(2S,4R)-1-[(2R,3S)-3-amino-2-hydroxy-4-phenylbutyl]-N-tert-butyl-4-(pyridin-4-ylmethylsulfanyl)piperidine-2-carboxamide
PubChem CID10743005
Molecular FormulaC26H38N4O2S
Molecular Weight470.68 g/mol
Exact Mass470.27
IUPAC Name(2S,4R)-1-[(2R,3S)-3-amino-2-hydroxy-4-phenylbutyl]-N-tert-butyl-4-(pyridin-4-ylmethylsulfanyl)piperidine-2-carboxamide
SMILESCC(C)(C)NC(=O)[C@@H]1C[C@H](SCc2ccncc2)CCN1C[C@@H](O)[C@@H](N)Cc1ccccc1
InChIInChI=1S/C26H38N4O2S/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
InChIKeyQYUYYHJSYUYTSG-NAVOZUGXSA-N
XLogP2.99
TPSA91.48 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500470.68
LogP ≤ 52.99
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-ylmethoxy)piperidine-2-carboxamide
CID 10813611
(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
(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
N-tert-butyl-N-[2-[[(2S,3R)-4-[(4R)-2-(tert-butylcarbamoyl)-4-(pyridin-3-ylmethylsulfanyl)piperidin-1-yl]-3-hydroxy-1-phenylbutan-2-yl]amino]-2-oxoethyl]quinoline-2-carboxamide
CID 70092160
[(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
N-[(2S)-1-[[(2S,3R)-4-[(4R)-2-(tert-butylcarbamoyl)-4-(pyridin-2-ylmethylsulfanyl)piperidin-1-yl]-3-hydroxy-1-phenylbutan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]quinoline-2-carboxamide
CID 70091468
benzyl N-[(2S,3R)-4-[(2S,4R)-4-benzyl-2-(tert-butylcarbamoyl)piperidin-1-yl]-3-hydroxy-1-phenylbutan-2-yl]carbamate
CID 503168
(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
(3S,4aS,8aS)-2-[(2S,3R)-3-amino-2-hydroxy-4-phenylsulfanylbutyl]-N-tert-butyl-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline-3-carboxamide
CID 10574812
(2S)-1-[(2R,3S)-3-[[(2S)-2-amino-3-methylbutanoyl]amino]-2-hydroxy-4-phenylbutyl]-N-tert-butylpiperidine-2-carboxamide
CID 10837115

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-ylmethylsulfanyl)piperidine-2-carboxamide?
The IUPAC name of (2S,4R)-1-[(2R,3S)-3-amino-2-hydroxy-4-phenylbutyl]-N-tert-butyl-4-(pyridin-4-ylmethylsulfanyl)piperidine-2-carboxamide (CID 10743005) is (2S,4R)-1-[(2R,3S)-3-amino-2-hydroxy-4-phenylbutyl]-N-tert-butyl-4-(pyridin-4-ylmethylsulfanyl)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-ylmethylsulfanyl)piperidine-2-carboxamide?
The canonical SMILES for (2S,4R)-1-[(2R,3S)-3-amino-2-hydroxy-4-phenylbutyl]-N-tert-butyl-4-(pyridin-4-ylmethylsulfanyl)piperidine-2-carboxamide is CC(C)(C)NC(=O)[C@@H]1C[C@H](SCc2ccncc2)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-ylmethylsulfanyl)piperidine-2-carboxamide?
The InChIKey is QYUYYHJSYUYTSG-NAVOZUGXSA-N. The full InChI is InChI=1S/C26H38N4O2S/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-ylmethylsulfanyl)piperidine-2-carboxamide?
(2S,4R)-1-[(2R,3S)-3-amino-2-hydroxy-4-phenylbutyl]-N-tert-butyl-4-(pyridin-4-ylmethylsulfanyl)piperidine-2-carboxamide has a molecular weight of 470.68 g/mol, XLogP of 2.99, 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-ylmethylsulfanyl)piperidine-2-carboxamide is sourced from PubChem (CID 10743005), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).