benzyl N-[(2S,3R)-4-[(2S,4R)-2-(tert-butylcarbamoyl)-4-(pyridin-4-ylmethoxy)piperidin-1-yl]-3-hydroxy-1-phenylbutan-2-yl]carbamate

C34H44N4O5 — CID 5327450

IUPACbenzyl N-[(2S,3R)-4-[(2S,4R)-2-(tert-butylcarbamoyl)-4-(pyridin-4-ylmethoxy)piperidin-1-yl]-3-hydroxy-1-phenylbutan-2-yl]carbamate
SMILESCC(C)(C)NC(=O)[C@@H]1C[C@H](OCc2ccncc2)CCN1C[C@@H](O)[C@H](Cc1ccccc1)NC(=O)OCc1ccccc1
InChIInChI=1S/C34H44N4O5/c1-34(2,3)37-32(40)30-21-28(42-23-27-14-17-35-18-15-27)16-19-38(30)22-31(39)29(20-25-10-6-4-7-11-25)36-33(41)43-24-26-12-8-5-9-13-26/h4-15,17-18,28-31,39H,16,19-24H2,1-3H3,(H,36,41)(H,37,40)/t28-,29+,30+,31-/m1/s1
InChIKeyWAHBCPQDHASNLU-QNRWOPMTSA-N
MW588.75 g/mol
LogP4.24
Rot. Bonds12

About benzyl N-[(2S,3R)-4-[(2S,4R)-2-(tert-butylcarbamoyl)-4-(pyridin-4-ylmethoxy)piperidin-1-yl]-3-hydroxy-1-phenylbutan-2-yl]carbamate

benzyl N-[(2S,3R)-4-[(2S,4R)-2-(tert-butylcarbamoyl)-4-(pyridin-4-ylmethoxy)piperidin-1-yl]-3-hydroxy-1-phenylbutan-2-yl]carbamate (PubChem CID 5327450) has the molecular formula C34H44N4O5 and a molecular weight of 588.75 g/mol. Its IUPAC name is benzyl N-[(2S,3R)-4-[(2S,4R)-2-(tert-butylcarbamoyl)-4-(pyridin-4-ylmethoxy)piperidin-1-yl]-3-hydroxy-1-phenylbutan-2-yl]carbamate.

Molecular Properties

Compound Namebenzyl N-[(2S,3R)-4-[(2S,4R)-2-(tert-butylcarbamoyl)-4-(pyridin-4-ylmethoxy)piperidin-1-yl]-3-hydroxy-1-phenylbutan-2-yl]carbamate
PubChem CID5327450
Molecular FormulaC34H44N4O5
Molecular Weight588.75 g/mol
Exact Mass588.33
IUPAC Namebenzyl N-[(2S,3R)-4-[(2S,4R)-2-(tert-butylcarbamoyl)-4-(pyridin-4-ylmethoxy)piperidin-1-yl]-3-hydroxy-1-phenylbutan-2-yl]carbamate
SMILESCC(C)(C)NC(=O)[C@@H]1C[C@H](OCc2ccncc2)CCN1C[C@@H](O)[C@H](Cc1ccccc1)NC(=O)OCc1ccccc1
InChIInChI=1S/C34H44N4O5/c1-34(2,3)37-32(40)30-21-28(42-23-27-14-17-35-18-15-27)16-19-38(30)22-31(39)29(20-25-10-6-4-7-11-25)36-33(41)43-24-26-12-8-5-9-13-26/h4-15,17-18,28-31,39H,16,19-24H2,1-3H3,(H,36,41)(H,37,40)/t28-,29+,30+,31-/m1/s1
InChIKeyWAHBCPQDHASNLU-QNRWOPMTSA-N
XLogP4.24
TPSA113.02 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds12
Heavy Atoms43
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500588.75
LogP ≤ 54.24
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Analyze benzyl N-[(2S,3R)-4-[(2S,4R)-2-(tert-butylcarbamoyl)-4-(pyridin-4-ylmethoxy)piperidin-1-yl]-3-hydroxy-1-phenylbutan-2-yl]carbamate with MolForge

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Frequently Asked Questions

What is the IUPAC name of benzyl N-[(2S,3R)-4-[(2S,4R)-2-(tert-butylcarbamoyl)-4-(pyridin-4-ylmethoxy)piperidin-1-yl]-3-hydroxy-1-phenylbutan-2-yl]carbamate?
The IUPAC name of benzyl N-[(2S,3R)-4-[(2S,4R)-2-(tert-butylcarbamoyl)-4-(pyridin-4-ylmethoxy)piperidin-1-yl]-3-hydroxy-1-phenylbutan-2-yl]carbamate (CID 5327450) is benzyl N-[(2S,3R)-4-[(2S,4R)-2-(tert-butylcarbamoyl)-4-(pyridin-4-ylmethoxy)piperidin-1-yl]-3-hydroxy-1-phenylbutan-2-yl]carbamate.
What is the SMILES notation for benzyl N-[(2S,3R)-4-[(2S,4R)-2-(tert-butylcarbamoyl)-4-(pyridin-4-ylmethoxy)piperidin-1-yl]-3-hydroxy-1-phenylbutan-2-yl]carbamate?
The canonical SMILES for benzyl N-[(2S,3R)-4-[(2S,4R)-2-(tert-butylcarbamoyl)-4-(pyridin-4-ylmethoxy)piperidin-1-yl]-3-hydroxy-1-phenylbutan-2-yl]carbamate is CC(C)(C)NC(=O)[C@@H]1C[C@H](OCc2ccncc2)CCN1C[C@@H](O)[C@H](Cc1ccccc1)NC(=O)OCc1ccccc1.
What is the InChIKey of benzyl N-[(2S,3R)-4-[(2S,4R)-2-(tert-butylcarbamoyl)-4-(pyridin-4-ylmethoxy)piperidin-1-yl]-3-hydroxy-1-phenylbutan-2-yl]carbamate?
The InChIKey is WAHBCPQDHASNLU-QNRWOPMTSA-N. The full InChI is InChI=1S/C34H44N4O5/c1-34(2,3)37-32(40)30-21-28(42-23-27-14-17-35-18-15-27)16-19-38(30)22-31(39)29(20-25-10-6-4-7-11-25)36-33(41)43-24-26-12-8-5-9-13-26/h4-15,17-18,28-31,39H,16,19-24H2,1-3H3,(H,36,41)(H,37,40)/t28-,29+,30+,31-/m1/s1.
What are the key properties of benzyl N-[(2S,3R)-4-[(2S,4R)-2-(tert-butylcarbamoyl)-4-(pyridin-4-ylmethoxy)piperidin-1-yl]-3-hydroxy-1-phenylbutan-2-yl]carbamate?
benzyl N-[(2S,3R)-4-[(2S,4R)-2-(tert-butylcarbamoyl)-4-(pyridin-4-ylmethoxy)piperidin-1-yl]-3-hydroxy-1-phenylbutan-2-yl]carbamate has a molecular weight of 588.75 g/mol, XLogP of 4.24, 12 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl N-[(2S,3R)-4-[(2S,4R)-2-(tert-butylcarbamoyl)-4-(pyridin-4-ylmethoxy)piperidin-1-yl]-3-hydroxy-1-phenylbutan-2-yl]carbamate is sourced from PubChem (CID 5327450), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).