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

C35H46N4O5 — CID 5327458

IUPAC(2S,4R)-N-tert-butyl-1-[(2R,3S)-2-hydroxy-3-[[2-(2-methylphenoxy)acetyl]amino]-4-phenylbutyl]-4-(pyridin-4-ylmethoxy)piperidine-2-carboxamide
SMILESCc1ccccc1OCC(=O)N[C@@H](Cc1ccccc1)[C@H](O)CN1CC[C@@H](OCc2ccncc2)C[C@H]1C(=O)NC(C)(C)C
InChIInChI=1S/C35H46N4O5/c1-25-10-8-9-13-32(25)44-24-33(41)37-29(20-26-11-6-5-7-12-26)31(40)22-39-19-16-28(43-23-27-14-17-36-18-15-27)21-30(39)34(42)38-35(2,3)4/h5-15,17-18,28-31,40H,16,19-24H2,1-4H3,(H,37,41)(H,38,42)/t28-,29+,30+,31-/m1/s1
InChIKeyBHYLXIUVVRJDMP-QNRWOPMTSA-N
MW602.78 g/mol
LogP3.82
Rot. Bonds13

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

(2S,4R)-N-tert-butyl-1-[(2R,3S)-2-hydroxy-3-[[2-(2-methylphenoxy)acetyl]amino]-4-phenylbutyl]-4-(pyridin-4-ylmethoxy)piperidine-2-carboxamide (PubChem CID 5327458) has the molecular formula C35H46N4O5 and a molecular weight of 602.78 g/mol. Its IUPAC name is (2S,4R)-N-tert-butyl-1-[(2R,3S)-2-hydroxy-3-[[2-(2-methylphenoxy)acetyl]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-(2-methylphenoxy)acetyl]amino]-4-phenylbutyl]-4-(pyridin-4-ylmethoxy)piperidine-2-carboxamide
PubChem CID5327458
Molecular FormulaC35H46N4O5
Molecular Weight602.78 g/mol
Exact Mass602.35
IUPAC Name(2S,4R)-N-tert-butyl-1-[(2R,3S)-2-hydroxy-3-[[2-(2-methylphenoxy)acetyl]amino]-4-phenylbutyl]-4-(pyridin-4-ylmethoxy)piperidine-2-carboxamide
SMILESCc1ccccc1OCC(=O)N[C@@H](Cc1ccccc1)[C@H](O)CN1CC[C@@H](OCc2ccncc2)C[C@H]1C(=O)NC(C)(C)C
InChIInChI=1S/C35H46N4O5/c1-25-10-8-9-13-32(25)44-24-33(41)37-29(20-26-11-6-5-7-12-26)31(40)22-39-19-16-28(43-23-27-14-17-36-18-15-27)21-30(39)34(42)38-35(2,3)4/h5-15,17-18,28-31,40H,16,19-24H2,1-4H3,(H,37,41)(H,38,42)/t28-,29+,30+,31-/m1/s1
InChIKeyBHYLXIUVVRJDMP-QNRWOPMTSA-N
XLogP3.82
TPSA113.02 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds13
Heavy Atoms44
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500602.78
LogP ≤ 53.82
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Analyze (2S,4R)-N-tert-butyl-1-[(2R,3S)-2-hydroxy-3-[[2-(2-methylphenoxy)acetyl]amino]-4-phenylbutyl]-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-3-[[2-(2-methylphenoxy)acetyl]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-(2-methylphenoxy)acetyl]amino]-4-phenylbutyl]-4-(pyridin-4-ylmethoxy)piperidine-2-carboxamide (CID 5327458) is (2S,4R)-N-tert-butyl-1-[(2R,3S)-2-hydroxy-3-[[2-(2-methylphenoxy)acetyl]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-(2-methylphenoxy)acetyl]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-(2-methylphenoxy)acetyl]amino]-4-phenylbutyl]-4-(pyridin-4-ylmethoxy)piperidine-2-carboxamide is Cc1ccccc1OCC(=O)N[C@@H](Cc1ccccc1)[C@H](O)CN1CC[C@@H](OCc2ccncc2)C[C@H]1C(=O)NC(C)(C)C.
What is the InChIKey of (2S,4R)-N-tert-butyl-1-[(2R,3S)-2-hydroxy-3-[[2-(2-methylphenoxy)acetyl]amino]-4-phenylbutyl]-4-(pyridin-4-ylmethoxy)piperidine-2-carboxamide?
The InChIKey is BHYLXIUVVRJDMP-QNRWOPMTSA-N. The full InChI is InChI=1S/C35H46N4O5/c1-25-10-8-9-13-32(25)44-24-33(41)37-29(20-26-11-6-5-7-12-26)31(40)22-39-19-16-28(43-23-27-14-17-36-18-15-27)21-30(39)34(42)38-35(2,3)4/h5-15,17-18,28-31,40H,16,19-24H2,1-4H3,(H,37,41)(H,38,42)/t28-,29+,30+,31-/m1/s1.
What are the key properties of (2S,4R)-N-tert-butyl-1-[(2R,3S)-2-hydroxy-3-[[2-(2-methylphenoxy)acetyl]amino]-4-phenylbutyl]-4-(pyridin-4-ylmethoxy)piperidine-2-carboxamide?
(2S,4R)-N-tert-butyl-1-[(2R,3S)-2-hydroxy-3-[[2-(2-methylphenoxy)acetyl]amino]-4-phenylbutyl]-4-(pyridin-4-ylmethoxy)piperidine-2-carboxamide has a molecular weight of 602.78 g/mol, XLogP of 3.82, 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-(2-methylphenoxy)acetyl]amino]-4-phenylbutyl]-4-(pyridin-4-ylmethoxy)piperidine-2-carboxamide is sourced from PubChem (CID 5327458), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).