(2S)-2-[[(2S)-2-(4-cyanophenyl)propyl]amino]-N-[5-(2,4-dimethyl-5-oxopiperazin-1-yl)-2-pyridinyl]-2-phenylacetamide

C29H32N6O2 — CID 164515094

About (2S)-2-[[(2S)-2-(4-cyanophenyl)propyl]amino]-N-[5-(2,4-dimethyl-5-oxopiperazin-1-yl)-2-pyridinyl]-2-phenylacetamide

(2S)-2-[[(2S)-2-(4-cyanophenyl)propyl]amino]-N-[5-(2,4-dimethyl-5-oxopiperazin-1-yl)-2-pyridinyl]-2-phenylacetamide (PubChem CID 164515094) has the molecular formula C29H32N6O2 and a molecular weight of 496.62 g/mol. Its IUPAC name is (2S)-2-[[(2S)-2-(4-cyanophenyl)propyl]amino]-N-[5-(2,4-dimethyl-5-oxopiperazin-1-yl)-2-pyridinyl]-2-phenylacetamide.

Molecular Properties

• Compound Name: (2S)-2-[[(2S)-2-(4-cyanophenyl)propyl]amino]-N-[5-(2,4-dimethyl-5-oxopiperazin-1-yl)-2-pyridinyl]-2-phenylacetamide
• PubChem CID: 164515094
• Molecular Formula: C29H32N6O2
• Molecular Weight: 496.62 g/mol
• Exact Mass: 496.26
• IUPAC Name: (2S)-2-[[(2S)-2-(4-cyanophenyl)propyl]amino]-N-[5-(2,4-dimethyl-5-oxopiperazin-1-yl)-2-pyridinyl]-2-phenylacetamide
• SMILES: CC1CN(C)C(=O)CN1c1ccc(NC(=O)[C@@H](NC[C@@H](C)c2ccc(C#N)cc2)c2ccccc2)nc1
• InChI: InChI=1S/C29H32N6O2/c1-20(23-11-9-22(15-30)10-12-23)16-32-28(24-7-5-4-6-8-24)29(37)33-26-14-13-25(17-31-26)35-19-27(36)34(3)18-21(35)2/h4-14,17,20-21,28,32H,16,18-19H2,1-3H3,(H,31,33,37)/t20-,21?,28+/m1/s1
• InChIKey: XSHDJLPLKGGMGP-BIBGCZDTSA-N
• XLogP: 3.69
• TPSA: 101.36 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	496.62
LogP ≤ 5	3.69
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[(2S)-2-(4-cyanophenyl)propyl]amino]-N-[5-(2,4-dimethyl-5-oxopiperazin-1-yl)-2-pyridinyl]-2-phenylacetamide?

The IUPAC name of (2S)-2-[[(2S)-2-(4-cyanophenyl)propyl]amino]-N-[5-(2,4-dimethyl-5-oxopiperazin-1-yl)-2-pyridinyl]-2-phenylacetamide (CID 164515094) is (2S)-2-[[(2S)-2-(4-cyanophenyl)propyl]amino]-N-[5-(2,4-dimethyl-5-oxopiperazin-1-yl)-2-pyridinyl]-2-phenylacetamide.

What is the SMILES notation for (2S)-2-[[(2S)-2-(4-cyanophenyl)propyl]amino]-N-[5-(2,4-dimethyl-5-oxopiperazin-1-yl)-2-pyridinyl]-2-phenylacetamide?

The canonical SMILES for (2S)-2-[[(2S)-2-(4-cyanophenyl)propyl]amino]-N-[5-(2,4-dimethyl-5-oxopiperazin-1-yl)-2-pyridinyl]-2-phenylacetamide is CC1CN(C)C(=O)CN1c1ccc(NC(=O)[C@@H](NC[C@@H](C)c2ccc(C#N)cc2)c2ccccc2)nc1.

What is the InChIKey of (2S)-2-[[(2S)-2-(4-cyanophenyl)propyl]amino]-N-[5-(2,4-dimethyl-5-oxopiperazin-1-yl)-2-pyridinyl]-2-phenylacetamide?

The InChIKey is XSHDJLPLKGGMGP-BIBGCZDTSA-N. The full InChI is InChI=1S/C29H32N6O2/c1-20(23-11-9-22(15-30)10-12-23)16-32-28(24-7-5-4-6-8-24)29(37)33-26-14-13-25(17-31-26)35-19-27(36)34(3)18-21(35)2/h4-14,17,20-21,28,32H,16,18-19H2,1-3H3,(H,31,33,37)/t20-,21?,28+/m1/s1.

What are the key properties of (2S)-2-[[(2S)-2-(4-cyanophenyl)propyl]amino]-N-[5-(2,4-dimethyl-5-oxopiperazin-1-yl)-2-pyridinyl]-2-phenylacetamide?

(2S)-2-[[(2S)-2-(4-cyanophenyl)propyl]amino]-N-[5-(2,4-dimethyl-5-oxopiperazin-1-yl)-2-pyridinyl]-2-phenylacetamide has a molecular weight of 496.62 g/mol, XLogP of 3.69, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-[[(2S)-2-(4-cyanophenyl)propyl]amino]-N-[5-(2,4-dimethyl-5-oxopiperazin-1-yl)-2-pyridinyl]-2-phenylacetamide is sourced from PubChem (CID 164515094), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).