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

C36H48N4O4 — CID 5327454

IUPAC(2S,4R)-N-tert-butyl-1-[(2R,3S)-2-hydroxy-4-phenyl-3-(4-phenylbutanoylamino)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](Cc1ccccc1)NC(=O)CCCc1ccccc1
InChIInChI=1S/C36H48N4O4/c1-36(2,3)39-35(43)32-24-30(44-26-29-17-20-37-21-18-29)19-22-40(32)25-33(41)31(23-28-13-8-5-9-14-28)38-34(42)16-10-15-27-11-6-4-7-12-27/h4-9,11-14,17-18,20-21,30-33,41H,10,15-16,19,22-26H2,1-3H3,(H,38,42)(H,39,43)/t30-,31+,32+,33-/m1/s1
InChIKeyFXGXHPLBTOAXAD-JDIHBLRXSA-N
MW600.80 g/mol
LogP4.46
Rot. Bonds14

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

(2S,4R)-N-tert-butyl-1-[(2R,3S)-2-hydroxy-4-phenyl-3-(4-phenylbutanoylamino)butyl]-4-(pyridin-4-ylmethoxy)piperidine-2-carboxamide (PubChem CID 5327454) has the molecular formula C36H48N4O4 and a molecular weight of 600.80 g/mol. Its IUPAC name is (2S,4R)-N-tert-butyl-1-[(2R,3S)-2-hydroxy-4-phenyl-3-(4-phenylbutanoylamino)butyl]-4-(pyridin-4-ylmethoxy)piperidine-2-carboxamide.

Molecular Properties

Compound Name(2S,4R)-N-tert-butyl-1-[(2R,3S)-2-hydroxy-4-phenyl-3-(4-phenylbutanoylamino)butyl]-4-(pyridin-4-ylmethoxy)piperidine-2-carboxamide
PubChem CID5327454
Molecular FormulaC36H48N4O4
Molecular Weight600.80 g/mol
Exact Mass600.37
IUPAC Name(2S,4R)-N-tert-butyl-1-[(2R,3S)-2-hydroxy-4-phenyl-3-(4-phenylbutanoylamino)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](Cc1ccccc1)NC(=O)CCCc1ccccc1
InChIInChI=1S/C36H48N4O4/c1-36(2,3)39-35(43)32-24-30(44-26-29-17-20-37-21-18-29)19-22-40(32)25-33(41)31(23-28-13-8-5-9-14-28)38-34(42)16-10-15-27-11-6-4-7-12-27/h4-9,11-14,17-18,20-21,30-33,41H,10,15-16,19,22-26H2,1-3H3,(H,38,42)(H,39,43)/t30-,31+,32+,33-/m1/s1
InChIKeyFXGXHPLBTOAXAD-JDIHBLRXSA-N
XLogP4.46
TPSA103.79 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds14
Heavy Atoms44
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500600.80
LogP ≤ 54.46
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Analyze (2S,4R)-N-tert-butyl-1-[(2R,3S)-2-hydroxy-4-phenyl-3-(4-phenylbutanoylamino)butyl]-4-(pyridin-4-ylmethoxy)piperidine-2-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2S,4R)-N-tert-butyl-1-[(2R,3S)-2-hydroxy-4-phenyl-3-(4-phenylbutanoylamino)butyl]-4-(pyridin-4-ylmethoxy)piperidine-2-carboxamide?
The IUPAC name of (2S,4R)-N-tert-butyl-1-[(2R,3S)-2-hydroxy-4-phenyl-3-(4-phenylbutanoylamino)butyl]-4-(pyridin-4-ylmethoxy)piperidine-2-carboxamide (CID 5327454) is (2S,4R)-N-tert-butyl-1-[(2R,3S)-2-hydroxy-4-phenyl-3-(4-phenylbutanoylamino)butyl]-4-(pyridin-4-ylmethoxy)piperidine-2-carboxamide.
What is the SMILES notation for (2S,4R)-N-tert-butyl-1-[(2R,3S)-2-hydroxy-4-phenyl-3-(4-phenylbutanoylamino)butyl]-4-(pyridin-4-ylmethoxy)piperidine-2-carboxamide?
The canonical SMILES for (2S,4R)-N-tert-butyl-1-[(2R,3S)-2-hydroxy-4-phenyl-3-(4-phenylbutanoylamino)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](Cc1ccccc1)NC(=O)CCCc1ccccc1.
What is the InChIKey of (2S,4R)-N-tert-butyl-1-[(2R,3S)-2-hydroxy-4-phenyl-3-(4-phenylbutanoylamino)butyl]-4-(pyridin-4-ylmethoxy)piperidine-2-carboxamide?
The InChIKey is FXGXHPLBTOAXAD-JDIHBLRXSA-N. The full InChI is InChI=1S/C36H48N4O4/c1-36(2,3)39-35(43)32-24-30(44-26-29-17-20-37-21-18-29)19-22-40(32)25-33(41)31(23-28-13-8-5-9-14-28)38-34(42)16-10-15-27-11-6-4-7-12-27/h4-9,11-14,17-18,20-21,30-33,41H,10,15-16,19,22-26H2,1-3H3,(H,38,42)(H,39,43)/t30-,31+,32+,33-/m1/s1.
What are the key properties of (2S,4R)-N-tert-butyl-1-[(2R,3S)-2-hydroxy-4-phenyl-3-(4-phenylbutanoylamino)butyl]-4-(pyridin-4-ylmethoxy)piperidine-2-carboxamide?
(2S,4R)-N-tert-butyl-1-[(2R,3S)-2-hydroxy-4-phenyl-3-(4-phenylbutanoylamino)butyl]-4-(pyridin-4-ylmethoxy)piperidine-2-carboxamide has a molecular weight of 600.80 g/mol, XLogP of 4.46, 14 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,4R)-N-tert-butyl-1-[(2R,3S)-2-hydroxy-4-phenyl-3-(4-phenylbutanoylamino)butyl]-4-(pyridin-4-ylmethoxy)piperidine-2-carboxamide is sourced from PubChem (CID 5327454), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).