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

C36H48N4O4 — CID 5327457

IUPAC(2S,4R)-N-tert-butyl-1-[(2R,3S)-2-hydroxy-3-[3-(2-methylphenyl)propanoylamino]-4-phenylbutyl]-4-(pyridin-4-ylmethoxy)piperidine-2-carboxamide
SMILESCc1ccccc1CCC(=O)N[C@@H](Cc1ccccc1)[C@H](O)CN1CC[C@@H](OCc2ccncc2)C[C@H]1C(=O)NC(C)(C)C
InChIInChI=1S/C36H48N4O4/c1-26-10-8-9-13-29(26)14-15-34(42)38-31(22-27-11-6-5-7-12-27)33(41)24-40-21-18-30(44-25-28-16-19-37-20-17-28)23-32(40)35(43)39-36(2,3)4/h5-13,16-17,19-20,30-33,41H,14-15,18,21-25H2,1-4H3,(H,38,42)(H,39,43)/t30-,31+,32+,33-/m1/s1
InChIKeyNHVDOABLJWTEDN-JDIHBLRXSA-N
MW600.80 g/mol
LogP4.38
Rot. Bonds13

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

(2S,4R)-N-tert-butyl-1-[(2R,3S)-2-hydroxy-3-[3-(2-methylphenyl)propanoylamino]-4-phenylbutyl]-4-(pyridin-4-ylmethoxy)piperidine-2-carboxamide (PubChem CID 5327457) 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-3-[3-(2-methylphenyl)propanoylamino]-4-phenylbutyl]-4-(pyridin-4-ylmethoxy)piperidine-2-carboxamide.

Molecular Properties

Compound Name(2S,4R)-N-tert-butyl-1-[(2R,3S)-2-hydroxy-3-[3-(2-methylphenyl)propanoylamino]-4-phenylbutyl]-4-(pyridin-4-ylmethoxy)piperidine-2-carboxamide
PubChem CID5327457
Molecular FormulaC36H48N4O4
Molecular Weight600.80 g/mol
Exact Mass600.37
IUPAC Name(2S,4R)-N-tert-butyl-1-[(2R,3S)-2-hydroxy-3-[3-(2-methylphenyl)propanoylamino]-4-phenylbutyl]-4-(pyridin-4-ylmethoxy)piperidine-2-carboxamide
SMILESCc1ccccc1CCC(=O)N[C@@H](Cc1ccccc1)[C@H](O)CN1CC[C@@H](OCc2ccncc2)C[C@H]1C(=O)NC(C)(C)C
InChIInChI=1S/C36H48N4O4/c1-26-10-8-9-13-29(26)14-15-34(42)38-31(22-27-11-6-5-7-12-27)33(41)24-40-21-18-30(44-25-28-16-19-37-20-17-28)23-32(40)35(43)39-36(2,3)4/h5-13,16-17,19-20,30-33,41H,14-15,18,21-25H2,1-4H3,(H,38,42)(H,39,43)/t30-,31+,32+,33-/m1/s1
InChIKeyNHVDOABLJWTEDN-JDIHBLRXSA-N
XLogP4.38
TPSA103.79 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds13
Heavy Atoms44
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500600.80
LogP ≤ 54.38
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Analyze (2S,4R)-N-tert-butyl-1-[(2R,3S)-2-hydroxy-3-[3-(2-methylphenyl)propanoylamino]-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-[3-(2-methylphenyl)propanoylamino]-4-phenylbutyl]-4-(pyridin-4-ylmethoxy)piperidine-2-carboxamide?
The IUPAC name of (2S,4R)-N-tert-butyl-1-[(2R,3S)-2-hydroxy-3-[3-(2-methylphenyl)propanoylamino]-4-phenylbutyl]-4-(pyridin-4-ylmethoxy)piperidine-2-carboxamide (CID 5327457) is (2S,4R)-N-tert-butyl-1-[(2R,3S)-2-hydroxy-3-[3-(2-methylphenyl)propanoylamino]-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-[3-(2-methylphenyl)propanoylamino]-4-phenylbutyl]-4-(pyridin-4-ylmethoxy)piperidine-2-carboxamide?
The canonical SMILES for (2S,4R)-N-tert-butyl-1-[(2R,3S)-2-hydroxy-3-[3-(2-methylphenyl)propanoylamino]-4-phenylbutyl]-4-(pyridin-4-ylmethoxy)piperidine-2-carboxamide is Cc1ccccc1CCC(=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-[3-(2-methylphenyl)propanoylamino]-4-phenylbutyl]-4-(pyridin-4-ylmethoxy)piperidine-2-carboxamide?
The InChIKey is NHVDOABLJWTEDN-JDIHBLRXSA-N. The full InChI is InChI=1S/C36H48N4O4/c1-26-10-8-9-13-29(26)14-15-34(42)38-31(22-27-11-6-5-7-12-27)33(41)24-40-21-18-30(44-25-28-16-19-37-20-17-28)23-32(40)35(43)39-36(2,3)4/h5-13,16-17,19-20,30-33,41H,14-15,18,21-25H2,1-4H3,(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-3-[3-(2-methylphenyl)propanoylamino]-4-phenylbutyl]-4-(pyridin-4-ylmethoxy)piperidine-2-carboxamide?
(2S,4R)-N-tert-butyl-1-[(2R,3S)-2-hydroxy-3-[3-(2-methylphenyl)propanoylamino]-4-phenylbutyl]-4-(pyridin-4-ylmethoxy)piperidine-2-carboxamide has a molecular weight of 600.80 g/mol, XLogP of 4.38, 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-3-[3-(2-methylphenyl)propanoylamino]-4-phenylbutyl]-4-(pyridin-4-ylmethoxy)piperidine-2-carboxamide is sourced from PubChem (CID 5327457), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).