(2S)-1-[[(2S,4R)-4-benzyl-5-oxooxolan-2-yl]methyl]-N-tert-butyl-4-(pyridin-3-ylmethyl)piperazine-2-carboxamide

C27H36N4O3 — CID 72941947

IUPAC(2S)-1-[[(2S,4R)-4-benzyl-5-oxooxolan-2-yl]methyl]-N-tert-butyl-4-(pyridin-3-ylmethyl)piperazine-2-carboxamide
SMILESCC(C)(C)NC(=O)[C@@H]1CN(Cc2cccnc2)CCN1C[C@@H]1C[C@@H](Cc2ccccc2)C(=O)O1
InChIInChI=1S/C27H36N4O3/c1-27(2,3)29-25(32)24-19-30(17-21-10-7-11-28-16-21)12-13-31(24)18-23-15-22(26(33)34-23)14-20-8-5-4-6-9-20/h4-11,16,22-24H,12-15,17-19H2,1-3H3,(H,29,32)/t22-,23+,24+/m1/s1
InChIKeyMEAYEAZWSJPITC-SGNDLWITSA-N
MW464.61 g/mol
LogP2.66
Rot. Bonds7

About (2S)-1-[[(2S,4R)-4-benzyl-5-oxooxolan-2-yl]methyl]-N-tert-butyl-4-(pyridin-3-ylmethyl)piperazine-2-carboxamide

(2S)-1-[[(2S,4R)-4-benzyl-5-oxooxolan-2-yl]methyl]-N-tert-butyl-4-(pyridin-3-ylmethyl)piperazine-2-carboxamide (PubChem CID 72941947) has the molecular formula C27H36N4O3 and a molecular weight of 464.61 g/mol. Its IUPAC name is (2S)-1-[[(2S,4R)-4-benzyl-5-oxooxolan-2-yl]methyl]-N-tert-butyl-4-(pyridin-3-ylmethyl)piperazine-2-carboxamide.

Molecular Properties

Compound Name(2S)-1-[[(2S,4R)-4-benzyl-5-oxooxolan-2-yl]methyl]-N-tert-butyl-4-(pyridin-3-ylmethyl)piperazine-2-carboxamide
PubChem CID72941947
Molecular FormulaC27H36N4O3
Molecular Weight464.61 g/mol
Exact Mass464.28
IUPAC Name(2S)-1-[[(2S,4R)-4-benzyl-5-oxooxolan-2-yl]methyl]-N-tert-butyl-4-(pyridin-3-ylmethyl)piperazine-2-carboxamide
SMILESCC(C)(C)NC(=O)[C@@H]1CN(Cc2cccnc2)CCN1C[C@@H]1C[C@@H](Cc2ccccc2)C(=O)O1
InChIInChI=1S/C27H36N4O3/c1-27(2,3)29-25(32)24-19-30(17-21-10-7-11-28-16-21)12-13-31(24)18-23-15-22(26(33)34-23)14-20-8-5-4-6-9-20/h4-11,16,22-24H,12-15,17-19H2,1-3H3,(H,29,32)/t22-,23+,24+/m1/s1
InChIKeyMEAYEAZWSJPITC-SGNDLWITSA-N
XLogP2.66
TPSA74.77 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500464.61
LogP ≤ 52.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of (2S)-1-[[(2S,4R)-4-benzyl-5-oxooxolan-2-yl]methyl]-N-tert-butyl-4-(pyridin-3-ylmethyl)piperazine-2-carboxamide?
The IUPAC name of (2S)-1-[[(2S,4R)-4-benzyl-5-oxooxolan-2-yl]methyl]-N-tert-butyl-4-(pyridin-3-ylmethyl)piperazine-2-carboxamide (CID 72941947) is (2S)-1-[[(2S,4R)-4-benzyl-5-oxooxolan-2-yl]methyl]-N-tert-butyl-4-(pyridin-3-ylmethyl)piperazine-2-carboxamide.
What is the SMILES notation for (2S)-1-[[(2S,4R)-4-benzyl-5-oxooxolan-2-yl]methyl]-N-tert-butyl-4-(pyridin-3-ylmethyl)piperazine-2-carboxamide?
The canonical SMILES for (2S)-1-[[(2S,4R)-4-benzyl-5-oxooxolan-2-yl]methyl]-N-tert-butyl-4-(pyridin-3-ylmethyl)piperazine-2-carboxamide is CC(C)(C)NC(=O)[C@@H]1CN(Cc2cccnc2)CCN1C[C@@H]1C[C@@H](Cc2ccccc2)C(=O)O1.
What is the InChIKey of (2S)-1-[[(2S,4R)-4-benzyl-5-oxooxolan-2-yl]methyl]-N-tert-butyl-4-(pyridin-3-ylmethyl)piperazine-2-carboxamide?
The InChIKey is MEAYEAZWSJPITC-SGNDLWITSA-N. The full InChI is InChI=1S/C27H36N4O3/c1-27(2,3)29-25(32)24-19-30(17-21-10-7-11-28-16-21)12-13-31(24)18-23-15-22(26(33)34-23)14-20-8-5-4-6-9-20/h4-11,16,22-24H,12-15,17-19H2,1-3H3,(H,29,32)/t22-,23+,24+/m1/s1.
What are the key properties of (2S)-1-[[(2S,4R)-4-benzyl-5-oxooxolan-2-yl]methyl]-N-tert-butyl-4-(pyridin-3-ylmethyl)piperazine-2-carboxamide?
(2S)-1-[[(2S,4R)-4-benzyl-5-oxooxolan-2-yl]methyl]-N-tert-butyl-4-(pyridin-3-ylmethyl)piperazine-2-carboxamide has a molecular weight of 464.61 g/mol, XLogP of 2.66, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-[[(2S,4R)-4-benzyl-5-oxooxolan-2-yl]methyl]-N-tert-butyl-4-(pyridin-3-ylmethyl)piperazine-2-carboxamide is sourced from PubChem (CID 72941947), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).