benzyl N-[(2S,3S)-3-methyl-1-oxo-1-[2-(4-pyrimidin-2-ylpiperazin-1-yl)ethylamino]pentan-2-yl]carbamate

C24H34N6O3 — CID 55940216

About benzyl N-[(2S,3S)-3-methyl-1-oxo-1-[2-(4-pyrimidin-2-ylpiperazin-1-yl)ethylamino]pentan-2-yl]carbamate

benzyl N-[(2S,3S)-3-methyl-1-oxo-1-[2-(4-pyrimidin-2-ylpiperazin-1-yl)ethylamino]pentan-2-yl]carbamate (PubChem CID 55940216) has the molecular formula C24H34N6O3 and a molecular weight of 454.58 g/mol. Its IUPAC name is benzyl N-[(2S,3S)-3-methyl-1-oxo-1-[2-(4-pyrimidin-2-ylpiperazin-1-yl)ethylamino]pentan-2-yl]carbamate.

Molecular Properties

• Compound Name: benzyl N-[(2S,3S)-3-methyl-1-oxo-1-[2-(4-pyrimidin-2-ylpiperazin-1-yl)ethylamino]pentan-2-yl]carbamate
• PubChem CID: 55940216
• Molecular Formula: C24H34N6O3
• Molecular Weight: 454.58 g/mol
• Exact Mass: 454.27
• IUPAC Name: benzyl N-[(2S,3S)-3-methyl-1-oxo-1-[2-(4-pyrimidin-2-ylpiperazin-1-yl)ethylamino]pentan-2-yl]carbamate
• SMILES: CC[C@H](C)[C@H](NC(=O)OCc1ccccc1)C(=O)NCCN1CCN(c2ncccn2)CC1
• InChI: InChI=1S/C24H34N6O3/c1-3-19(2)21(28-24(32)33-18-20-8-5-4-6-9-20)22(31)25-12-13-29-14-16-30(17-15-29)23-26-10-7-11-27-23/h4-11,19,21H,3,12-18H2,1-2H3,(H,25,31)(H,28,32)/t19-,21-/m0/s1
• InChIKey: KDAAWEYDRYOAMQ-FPOVZHCZSA-N
• XLogP: 2.06
• TPSA: 99.69 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 10
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	454.58
LogP ≤ 5	2.06
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of benzyl N-[(2S,3S)-3-methyl-1-oxo-1-[2-(4-pyrimidin-2-ylpiperazin-1-yl)ethylamino]pentan-2-yl]carbamate?

The IUPAC name of benzyl N-[(2S,3S)-3-methyl-1-oxo-1-[2-(4-pyrimidin-2-ylpiperazin-1-yl)ethylamino]pentan-2-yl]carbamate (CID 55940216) is benzyl N-[(2S,3S)-3-methyl-1-oxo-1-[2-(4-pyrimidin-2-ylpiperazin-1-yl)ethylamino]pentan-2-yl]carbamate.

What is the SMILES notation for benzyl N-[(2S,3S)-3-methyl-1-oxo-1-[2-(4-pyrimidin-2-ylpiperazin-1-yl)ethylamino]pentan-2-yl]carbamate?

The canonical SMILES for benzyl N-[(2S,3S)-3-methyl-1-oxo-1-[2-(4-pyrimidin-2-ylpiperazin-1-yl)ethylamino]pentan-2-yl]carbamate is CC[C@H](C)[C@H](NC(=O)OCc1ccccc1)C(=O)NCCN1CCN(c2ncccn2)CC1.

What is the InChIKey of benzyl N-[(2S,3S)-3-methyl-1-oxo-1-[2-(4-pyrimidin-2-ylpiperazin-1-yl)ethylamino]pentan-2-yl]carbamate?

The InChIKey is KDAAWEYDRYOAMQ-FPOVZHCZSA-N. The full InChI is InChI=1S/C24H34N6O3/c1-3-19(2)21(28-24(32)33-18-20-8-5-4-6-9-20)22(31)25-12-13-29-14-16-30(17-15-29)23-26-10-7-11-27-23/h4-11,19,21H,3,12-18H2,1-2H3,(H,25,31)(H,28,32)/t19-,21-/m0/s1.

What are the key properties of benzyl N-[(2S,3S)-3-methyl-1-oxo-1-[2-(4-pyrimidin-2-ylpiperazin-1-yl)ethylamino]pentan-2-yl]carbamate?

benzyl N-[(2S,3S)-3-methyl-1-oxo-1-[2-(4-pyrimidin-2-ylpiperazin-1-yl)ethylamino]pentan-2-yl]carbamate has a molecular weight of 454.58 g/mol, XLogP of 2.06, 10 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for benzyl N-[(2S,3S)-3-methyl-1-oxo-1-[2-(4-pyrimidin-2-ylpiperazin-1-yl)ethylamino]pentan-2-yl]carbamate is sourced from PubChem (CID 55940216), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).