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

C35H46N4O4 — CID 5327452

IUPAC(2S,4R)-N-tert-butyl-1-[(2R,3S)-2-hydroxy-4-phenyl-3-(3-phenylpropanoylamino)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)CCc1ccccc1
InChIInChI=1S/C35H46N4O4/c1-35(2,3)38-34(42)31-23-29(43-25-28-16-19-36-20-17-28)18-21-39(31)24-32(40)30(22-27-12-8-5-9-13-27)37-33(41)15-14-26-10-6-4-7-11-26/h4-13,16-17,19-20,29-32,40H,14-15,18,21-25H2,1-3H3,(H,37,41)(H,38,42)/t29-,30+,31+,32-/m1/s1
InChIKeyVFWJLYLCPJFUKE-OKDNLZPVSA-N
MW586.78 g/mol
LogP4.07
Rot. Bonds13

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

(2S,4R)-N-tert-butyl-1-[(2R,3S)-2-hydroxy-4-phenyl-3-(3-phenylpropanoylamino)butyl]-4-(pyridin-4-ylmethoxy)piperidine-2-carboxamide (PubChem CID 5327452) has the molecular formula C35H46N4O4 and a molecular weight of 586.78 g/mol. Its IUPAC name is (2S,4R)-N-tert-butyl-1-[(2R,3S)-2-hydroxy-4-phenyl-3-(3-phenylpropanoylamino)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-(3-phenylpropanoylamino)butyl]-4-(pyridin-4-ylmethoxy)piperidine-2-carboxamide
PubChem CID5327452
Molecular FormulaC35H46N4O4
Molecular Weight586.78 g/mol
Exact Mass586.35
IUPAC Name(2S,4R)-N-tert-butyl-1-[(2R,3S)-2-hydroxy-4-phenyl-3-(3-phenylpropanoylamino)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)CCc1ccccc1
InChIInChI=1S/C35H46N4O4/c1-35(2,3)38-34(42)31-23-29(43-25-28-16-19-36-20-17-28)18-21-39(31)24-32(40)30(22-27-12-8-5-9-13-27)37-33(41)15-14-26-10-6-4-7-11-26/h4-13,16-17,19-20,29-32,40H,14-15,18,21-25H2,1-3H3,(H,37,41)(H,38,42)/t29-,30+,31+,32-/m1/s1
InChIKeyVFWJLYLCPJFUKE-OKDNLZPVSA-N
XLogP4.07
TPSA103.79 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds13
Heavy Atoms43
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500586.78
LogP ≤ 54.07
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Analyze (2S,4R)-N-tert-butyl-1-[(2R,3S)-2-hydroxy-4-phenyl-3-(3-phenylpropanoylamino)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-(3-phenylpropanoylamino)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-(3-phenylpropanoylamino)butyl]-4-(pyridin-4-ylmethoxy)piperidine-2-carboxamide (CID 5327452) is (2S,4R)-N-tert-butyl-1-[(2R,3S)-2-hydroxy-4-phenyl-3-(3-phenylpropanoylamino)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-(3-phenylpropanoylamino)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-(3-phenylpropanoylamino)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)CCc1ccccc1.
What is the InChIKey of (2S,4R)-N-tert-butyl-1-[(2R,3S)-2-hydroxy-4-phenyl-3-(3-phenylpropanoylamino)butyl]-4-(pyridin-4-ylmethoxy)piperidine-2-carboxamide?
The InChIKey is VFWJLYLCPJFUKE-OKDNLZPVSA-N. The full InChI is InChI=1S/C35H46N4O4/c1-35(2,3)38-34(42)31-23-29(43-25-28-16-19-36-20-17-28)18-21-39(31)24-32(40)30(22-27-12-8-5-9-13-27)37-33(41)15-14-26-10-6-4-7-11-26/h4-13,16-17,19-20,29-32,40H,14-15,18,21-25H2,1-3H3,(H,37,41)(H,38,42)/t29-,30+,31+,32-/m1/s1.
What are the key properties of (2S,4R)-N-tert-butyl-1-[(2R,3S)-2-hydroxy-4-phenyl-3-(3-phenylpropanoylamino)butyl]-4-(pyridin-4-ylmethoxy)piperidine-2-carboxamide?
(2S,4R)-N-tert-butyl-1-[(2R,3S)-2-hydroxy-4-phenyl-3-(3-phenylpropanoylamino)butyl]-4-(pyridin-4-ylmethoxy)piperidine-2-carboxamide has a molecular weight of 586.78 g/mol, XLogP of 4.07, 13 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-(3-phenylpropanoylamino)butyl]-4-(pyridin-4-ylmethoxy)piperidine-2-carboxamide is sourced from PubChem (CID 5327452), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).