2-[4-[methylsulfonyl-[2-oxo-2-[[2-oxo-2-(prop-2-ynylamino)ethyl]amino]ethyl]amino]piperidin-1-yl]-2-naphthalen-1-ylacetic acid

C25H30N4O6S — CID 168940115

About 2-[4-[methylsulfonyl-[2-oxo-2-[[2-oxo-2-(prop-2-ynylamino)ethyl]amino]ethyl]amino]piperidin-1-yl]-2-naphthalen-1-ylacetic acid

2-[4-[methylsulfonyl-[2-oxo-2-[[2-oxo-2-(prop-2-ynylamino)ethyl]amino]ethyl]amino]piperidin-1-yl]-2-naphthalen-1-ylacetic acid (PubChem CID 168940115) has the molecular formula C25H30N4O6S and a molecular weight of 514.60 g/mol. Its IUPAC name is 2-[4-[methylsulfonyl-[2-oxo-2-[[2-oxo-2-(prop-2-ynylamino)ethyl]amino]ethyl]amino]piperidin-1-yl]-2-naphthalen-1-ylacetic acid.

Molecular Properties

• Compound Name: 2-[4-[methylsulfonyl-[2-oxo-2-[[2-oxo-2-(prop-2-ynylamino)ethyl]amino]ethyl]amino]piperidin-1-yl]-2-naphthalen-1-ylacetic acid
• PubChem CID: 168940115
• Molecular Formula: C25H30N4O6S
• Molecular Weight: 514.60 g/mol
• Exact Mass: 514.19
• IUPAC Name: 2-[4-[methylsulfonyl-[2-oxo-2-[[2-oxo-2-(prop-2-ynylamino)ethyl]amino]ethyl]amino]piperidin-1-yl]-2-naphthalen-1-ylacetic acid
• SMILES: C#CCNC(=O)CNC(=O)CN(C1CCN(C(C(=O)O)c2cccc3ccccc23)CC1)S(C)(=O)=O
• InChI: InChI=1S/C25H30N4O6S/c1-3-13-26-22(30)16-27-23(31)17-29(36(2,34)35)19-11-14-28(15-12-19)24(25(32)33)21-10-6-8-18-7-4-5-9-20(18)21/h1,4-10,19,24H,11-17H2,2H3,(H,26,30)(H,27,31)(H,32,33)
• InChIKey: WPEARTNMDROXHX-UHFFFAOYSA-N
• XLogP: 0.56
• TPSA: 136.12 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 10
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	514.60
LogP ≤ 5	0.56
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[4-[methylsulfonyl-[2-oxo-2-[[2-oxo-2-(prop-2-ynylamino)ethyl]amino]ethyl]amino]piperidin-1-yl]-2-naphthalen-1-ylacetic acid?

The IUPAC name of 2-[4-[methylsulfonyl-[2-oxo-2-[[2-oxo-2-(prop-2-ynylamino)ethyl]amino]ethyl]amino]piperidin-1-yl]-2-naphthalen-1-ylacetic acid (CID 168940115) is 2-[4-[methylsulfonyl-[2-oxo-2-[[2-oxo-2-(prop-2-ynylamino)ethyl]amino]ethyl]amino]piperidin-1-yl]-2-naphthalen-1-ylacetic acid.

What is the SMILES notation for 2-[4-[methylsulfonyl-[2-oxo-2-[[2-oxo-2-(prop-2-ynylamino)ethyl]amino]ethyl]amino]piperidin-1-yl]-2-naphthalen-1-ylacetic acid?

The canonical SMILES for 2-[4-[methylsulfonyl-[2-oxo-2-[[2-oxo-2-(prop-2-ynylamino)ethyl]amino]ethyl]amino]piperidin-1-yl]-2-naphthalen-1-ylacetic acid is C#CCNC(=O)CNC(=O)CN(C1CCN(C(C(=O)O)c2cccc3ccccc23)CC1)S(C)(=O)=O.

What is the InChIKey of 2-[4-[methylsulfonyl-[2-oxo-2-[[2-oxo-2-(prop-2-ynylamino)ethyl]amino]ethyl]amino]piperidin-1-yl]-2-naphthalen-1-ylacetic acid?

The InChIKey is WPEARTNMDROXHX-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H30N4O6S/c1-3-13-26-22(30)16-27-23(31)17-29(36(2,34)35)19-11-14-28(15-12-19)24(25(32)33)21-10-6-8-18-7-4-5-9-20(18)21/h1,4-10,19,24H,11-17H2,2H3,(H,26,30)(H,27,31)(H,32,33).

What are the key properties of 2-[4-[methylsulfonyl-[2-oxo-2-[[2-oxo-2-(prop-2-ynylamino)ethyl]amino]ethyl]amino]piperidin-1-yl]-2-naphthalen-1-ylacetic acid?

2-[4-[methylsulfonyl-[2-oxo-2-[[2-oxo-2-(prop-2-ynylamino)ethyl]amino]ethyl]amino]piperidin-1-yl]-2-naphthalen-1-ylacetic acid has a molecular weight of 514.60 g/mol, XLogP of 0.56, 10 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-[methylsulfonyl-[2-oxo-2-[[2-oxo-2-(prop-2-ynylamino)ethyl]amino]ethyl]amino]piperidin-1-yl]-2-naphthalen-1-ylacetic acid is sourced from PubChem (CID 168940115), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).