(2S,4R)-N-tert-butyl-1-[(2R,3S)-3-[2-(2,6-dimethylphenoxy)propanoylamino]-2-hydroxy-4-phenylbutyl]-4-(pyridin-4-ylmethoxy)piperidine-2-carboxamide

C37H50N4O5 — CID 5327461

IUPAC(2S,4R)-N-tert-butyl-1-[(2R,3S)-3-[2-(2,6-dimethylphenoxy)propanoylamino]-2-hydroxy-4-phenylbutyl]-4-(pyridin-4-ylmethoxy)piperidine-2-carboxamide
SMILESCc1cccc(C)c1OC(C)C(=O)N[C@@H](Cc1ccccc1)[C@H](O)CN1CC[C@@H](OCc2ccncc2)C[C@H]1C(=O)NC(C)(C)C
InChIInChI=1S/C37H50N4O5/c1-25-11-10-12-26(2)34(25)46-27(3)35(43)39-31(21-28-13-8-7-9-14-28)33(42)23-41-20-17-30(45-24-29-15-18-38-19-16-29)22-32(41)36(44)40-37(4,5)6/h7-16,18-19,27,30-33,42H,17,20-24H2,1-6H3,(H,39,43)(H,40,44)/t27?,30-,31+,32+,33-/m1/s1
InChIKeyCMBBYMMNBCVVGO-VEAZSMFDSA-N
MW630.83 g/mol
LogP4.52
Rot. Bonds13

About (2S,4R)-N-tert-butyl-1-[(2R,3S)-3-[2-(2,6-dimethylphenoxy)propanoylamino]-2-hydroxy-4-phenylbutyl]-4-(pyridin-4-ylmethoxy)piperidine-2-carboxamide

(2S,4R)-N-tert-butyl-1-[(2R,3S)-3-[2-(2,6-dimethylphenoxy)propanoylamino]-2-hydroxy-4-phenylbutyl]-4-(pyridin-4-ylmethoxy)piperidine-2-carboxamide (PubChem CID 5327461) has the molecular formula C37H50N4O5 and a molecular weight of 630.83 g/mol. Its IUPAC name is (2S,4R)-N-tert-butyl-1-[(2R,3S)-3-[2-(2,6-dimethylphenoxy)propanoylamino]-2-hydroxy-4-phenylbutyl]-4-(pyridin-4-ylmethoxy)piperidine-2-carboxamide.

Molecular Properties

Compound Name(2S,4R)-N-tert-butyl-1-[(2R,3S)-3-[2-(2,6-dimethylphenoxy)propanoylamino]-2-hydroxy-4-phenylbutyl]-4-(pyridin-4-ylmethoxy)piperidine-2-carboxamide
PubChem CID5327461
Molecular FormulaC37H50N4O5
Molecular Weight630.83 g/mol
Exact Mass630.38
IUPAC Name(2S,4R)-N-tert-butyl-1-[(2R,3S)-3-[2-(2,6-dimethylphenoxy)propanoylamino]-2-hydroxy-4-phenylbutyl]-4-(pyridin-4-ylmethoxy)piperidine-2-carboxamide
SMILESCc1cccc(C)c1OC(C)C(=O)N[C@@H](Cc1ccccc1)[C@H](O)CN1CC[C@@H](OCc2ccncc2)C[C@H]1C(=O)NC(C)(C)C
InChIInChI=1S/C37H50N4O5/c1-25-11-10-12-26(2)34(25)46-27(3)35(43)39-31(21-28-13-8-7-9-14-28)33(42)23-41-20-17-30(45-24-29-15-18-38-19-16-29)22-32(41)36(44)40-37(4,5)6/h7-16,18-19,27,30-33,42H,17,20-24H2,1-6H3,(H,39,43)(H,40,44)/t27?,30-,31+,32+,33-/m1/s1
InChIKeyCMBBYMMNBCVVGO-VEAZSMFDSA-N
XLogP4.52
TPSA113.02 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds13
Heavy Atoms46
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500630.83
LogP ≤ 54.52
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Analyze (2S,4R)-N-tert-butyl-1-[(2R,3S)-3-[2-(2,6-dimethylphenoxy)propanoylamino]-2-hydroxy-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)-3-[2-(2,6-dimethylphenoxy)propanoylamino]-2-hydroxy-4-phenylbutyl]-4-(pyridin-4-ylmethoxy)piperidine-2-carboxamide?
The IUPAC name of (2S,4R)-N-tert-butyl-1-[(2R,3S)-3-[2-(2,6-dimethylphenoxy)propanoylamino]-2-hydroxy-4-phenylbutyl]-4-(pyridin-4-ylmethoxy)piperidine-2-carboxamide (CID 5327461) is (2S,4R)-N-tert-butyl-1-[(2R,3S)-3-[2-(2,6-dimethylphenoxy)propanoylamino]-2-hydroxy-4-phenylbutyl]-4-(pyridin-4-ylmethoxy)piperidine-2-carboxamide.
What is the SMILES notation for (2S,4R)-N-tert-butyl-1-[(2R,3S)-3-[2-(2,6-dimethylphenoxy)propanoylamino]-2-hydroxy-4-phenylbutyl]-4-(pyridin-4-ylmethoxy)piperidine-2-carboxamide?
The canonical SMILES for (2S,4R)-N-tert-butyl-1-[(2R,3S)-3-[2-(2,6-dimethylphenoxy)propanoylamino]-2-hydroxy-4-phenylbutyl]-4-(pyridin-4-ylmethoxy)piperidine-2-carboxamide is Cc1cccc(C)c1OC(C)C(=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)-3-[2-(2,6-dimethylphenoxy)propanoylamino]-2-hydroxy-4-phenylbutyl]-4-(pyridin-4-ylmethoxy)piperidine-2-carboxamide?
The InChIKey is CMBBYMMNBCVVGO-VEAZSMFDSA-N. The full InChI is InChI=1S/C37H50N4O5/c1-25-11-10-12-26(2)34(25)46-27(3)35(43)39-31(21-28-13-8-7-9-14-28)33(42)23-41-20-17-30(45-24-29-15-18-38-19-16-29)22-32(41)36(44)40-37(4,5)6/h7-16,18-19,27,30-33,42H,17,20-24H2,1-6H3,(H,39,43)(H,40,44)/t27?,30-,31+,32+,33-/m1/s1.
What are the key properties of (2S,4R)-N-tert-butyl-1-[(2R,3S)-3-[2-(2,6-dimethylphenoxy)propanoylamino]-2-hydroxy-4-phenylbutyl]-4-(pyridin-4-ylmethoxy)piperidine-2-carboxamide?
(2S,4R)-N-tert-butyl-1-[(2R,3S)-3-[2-(2,6-dimethylphenoxy)propanoylamino]-2-hydroxy-4-phenylbutyl]-4-(pyridin-4-ylmethoxy)piperidine-2-carboxamide has a molecular weight of 630.83 g/mol, XLogP of 4.52, 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)-3-[2-(2,6-dimethylphenoxy)propanoylamino]-2-hydroxy-4-phenylbutyl]-4-(pyridin-4-ylmethoxy)piperidine-2-carboxamide is sourced from PubChem (CID 5327461), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).