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

C34H44N4O5 — CID 5327451

IUPAC(2S,4R)-N-tert-butyl-1-[(2R,3S)-2-hydroxy-3-[(2-phenoxyacetyl)amino]-4-phenylbutyl]-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)COc1ccccc1
InChIInChI=1S/C34H44N4O5/c1-34(2,3)37-33(41)30-21-28(42-23-26-14-17-35-18-15-26)16-19-38(30)22-31(39)29(20-25-10-6-4-7-11-25)36-32(40)24-43-27-12-8-5-9-13-27/h4-15,17-18,28-31,39H,16,19-24H2,1-3H3,(H,36,40)(H,37,41)/t28-,29+,30+,31-/m1/s1
InChIKeySMQRMVSFQHFPRT-QNRWOPMTSA-N
MW588.75 g/mol
LogP3.51
Rot. Bonds13

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

(2S,4R)-N-tert-butyl-1-[(2R,3S)-2-hydroxy-3-[(2-phenoxyacetyl)amino]-4-phenylbutyl]-4-(pyridin-4-ylmethoxy)piperidine-2-carboxamide (PubChem CID 5327451) has the molecular formula C34H44N4O5 and a molecular weight of 588.75 g/mol. Its IUPAC name is (2S,4R)-N-tert-butyl-1-[(2R,3S)-2-hydroxy-3-[(2-phenoxyacetyl)amino]-4-phenylbutyl]-4-(pyridin-4-ylmethoxy)piperidine-2-carboxamide.

Molecular Properties

Compound Name(2S,4R)-N-tert-butyl-1-[(2R,3S)-2-hydroxy-3-[(2-phenoxyacetyl)amino]-4-phenylbutyl]-4-(pyridin-4-ylmethoxy)piperidine-2-carboxamide
PubChem CID5327451
Molecular FormulaC34H44N4O5
Molecular Weight588.75 g/mol
Exact Mass588.33
IUPAC Name(2S,4R)-N-tert-butyl-1-[(2R,3S)-2-hydroxy-3-[(2-phenoxyacetyl)amino]-4-phenylbutyl]-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)COc1ccccc1
InChIInChI=1S/C34H44N4O5/c1-34(2,3)37-33(41)30-21-28(42-23-26-14-17-35-18-15-26)16-19-38(30)22-31(39)29(20-25-10-6-4-7-11-25)36-32(40)24-43-27-12-8-5-9-13-27/h4-15,17-18,28-31,39H,16,19-24H2,1-3H3,(H,36,40)(H,37,41)/t28-,29+,30+,31-/m1/s1
InChIKeySMQRMVSFQHFPRT-QNRWOPMTSA-N
XLogP3.51
TPSA113.02 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds13
Heavy Atoms43
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500588.75
LogP ≤ 53.51
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of (2S,4R)-N-tert-butyl-1-[(2R,3S)-2-hydroxy-3-[(2-phenoxyacetyl)amino]-4-phenylbutyl]-4-(pyridin-4-ylmethoxy)piperidine-2-carboxamide?
The IUPAC name of (2S,4R)-N-tert-butyl-1-[(2R,3S)-2-hydroxy-3-[(2-phenoxyacetyl)amino]-4-phenylbutyl]-4-(pyridin-4-ylmethoxy)piperidine-2-carboxamide (CID 5327451) is (2S,4R)-N-tert-butyl-1-[(2R,3S)-2-hydroxy-3-[(2-phenoxyacetyl)amino]-4-phenylbutyl]-4-(pyridin-4-ylmethoxy)piperidine-2-carboxamide.
What is the SMILES notation for (2S,4R)-N-tert-butyl-1-[(2R,3S)-2-hydroxy-3-[(2-phenoxyacetyl)amino]-4-phenylbutyl]-4-(pyridin-4-ylmethoxy)piperidine-2-carboxamide?
The canonical SMILES for (2S,4R)-N-tert-butyl-1-[(2R,3S)-2-hydroxy-3-[(2-phenoxyacetyl)amino]-4-phenylbutyl]-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)COc1ccccc1.
What is the InChIKey of (2S,4R)-N-tert-butyl-1-[(2R,3S)-2-hydroxy-3-[(2-phenoxyacetyl)amino]-4-phenylbutyl]-4-(pyridin-4-ylmethoxy)piperidine-2-carboxamide?
The InChIKey is SMQRMVSFQHFPRT-QNRWOPMTSA-N. The full InChI is InChI=1S/C34H44N4O5/c1-34(2,3)37-33(41)30-21-28(42-23-26-14-17-35-18-15-26)16-19-38(30)22-31(39)29(20-25-10-6-4-7-11-25)36-32(40)24-43-27-12-8-5-9-13-27/h4-15,17-18,28-31,39H,16,19-24H2,1-3H3,(H,36,40)(H,37,41)/t28-,29+,30+,31-/m1/s1.
What are the key properties of (2S,4R)-N-tert-butyl-1-[(2R,3S)-2-hydroxy-3-[(2-phenoxyacetyl)amino]-4-phenylbutyl]-4-(pyridin-4-ylmethoxy)piperidine-2-carboxamide?
(2S,4R)-N-tert-butyl-1-[(2R,3S)-2-hydroxy-3-[(2-phenoxyacetyl)amino]-4-phenylbutyl]-4-(pyridin-4-ylmethoxy)piperidine-2-carboxamide has a molecular weight of 588.75 g/mol, XLogP of 3.51, 13 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,4R)-N-tert-butyl-1-[(2R,3S)-2-hydroxy-3-[(2-phenoxyacetyl)amino]-4-phenylbutyl]-4-(pyridin-4-ylmethoxy)piperidine-2-carboxamide is sourced from PubChem (CID 5327451), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).