N-benzyl-3-[[2-[[2-[methylsulfonyl-[1-(1-naphthalen-1-ylethyl)piperidin-4-yl]amino]acetyl]amino]acetyl]amino]-2-oxopropanamide

C32H39N5O6S — CID 168940016

About N-benzyl-3-[[2-[[2-[methylsulfonyl-[1-(1-naphthalen-1-ylethyl)piperidin-4-yl]amino]acetyl]amino]acetyl]amino]-2-oxopropanamide

N-benzyl-3-[[2-[[2-[methylsulfonyl-[1-(1-naphthalen-1-ylethyl)piperidin-4-yl]amino]acetyl]amino]acetyl]amino]-2-oxopropanamide (PubChem CID 168940016) has the molecular formula C32H39N5O6S and a molecular weight of 621.76 g/mol. Its IUPAC name is N-benzyl-3-[[2-[[2-[methylsulfonyl-[1-(1-naphthalen-1-ylethyl)piperidin-4-yl]amino]acetyl]amino]acetyl]amino]-2-oxopropanamide.

Molecular Properties

• Compound Name: N-benzyl-3-[[2-[[2-[methylsulfonyl-[1-(1-naphthalen-1-ylethyl)piperidin-4-yl]amino]acetyl]amino]acetyl]amino]-2-oxopropanamide
• PubChem CID: 168940016
• Molecular Formula: C32H39N5O6S
• Molecular Weight: 621.76 g/mol
• Exact Mass: 621.26
• IUPAC Name: N-benzyl-3-[[2-[[2-[methylsulfonyl-[1-(1-naphthalen-1-ylethyl)piperidin-4-yl]amino]acetyl]amino]acetyl]amino]-2-oxopropanamide
• SMILES: CC(c1cccc2ccccc12)N1CCC(N(CC(=O)NCC(=O)NCC(=O)C(=O)NCc2ccccc2)S(C)(=O)=O)CC1
• InChI: InChI=1S/C32H39N5O6S/c1-23(27-14-8-12-25-11-6-7-13-28(25)27)36-17-15-26(16-18-36)37(44(2,42)43)22-31(40)34-21-30(39)33-20-29(38)32(41)35-19-24-9-4-3-5-10-24/h3-14,23,26H,15-22H2,1-2H3,(H,33,39)(H,34,40)(H,35,41)
• InChIKey: RQXSPMDAPNPBTN-UHFFFAOYSA-N
• XLogP: 1.74
• TPSA: 144.99 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 13
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	621.76
LogP ≤ 5	1.74
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-benzyl-3-[[2-[[2-[methylsulfonyl-[1-(1-naphthalen-1-ylethyl)piperidin-4-yl]amino]acetyl]amino]acetyl]amino]-2-oxopropanamide?

The IUPAC name of N-benzyl-3-[[2-[[2-[methylsulfonyl-[1-(1-naphthalen-1-ylethyl)piperidin-4-yl]amino]acetyl]amino]acetyl]amino]-2-oxopropanamide (CID 168940016) is N-benzyl-3-[[2-[[2-[methylsulfonyl-[1-(1-naphthalen-1-ylethyl)piperidin-4-yl]amino]acetyl]amino]acetyl]amino]-2-oxopropanamide.

What is the SMILES notation for N-benzyl-3-[[2-[[2-[methylsulfonyl-[1-(1-naphthalen-1-ylethyl)piperidin-4-yl]amino]acetyl]amino]acetyl]amino]-2-oxopropanamide?

The canonical SMILES for N-benzyl-3-[[2-[[2-[methylsulfonyl-[1-(1-naphthalen-1-ylethyl)piperidin-4-yl]amino]acetyl]amino]acetyl]amino]-2-oxopropanamide is CC(c1cccc2ccccc12)N1CCC(N(CC(=O)NCC(=O)NCC(=O)C(=O)NCc2ccccc2)S(C)(=O)=O)CC1.

What is the InChIKey of N-benzyl-3-[[2-[[2-[methylsulfonyl-[1-(1-naphthalen-1-ylethyl)piperidin-4-yl]amino]acetyl]amino]acetyl]amino]-2-oxopropanamide?

The InChIKey is RQXSPMDAPNPBTN-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H39N5O6S/c1-23(27-14-8-12-25-11-6-7-13-28(25)27)36-17-15-26(16-18-36)37(44(2,42)43)22-31(40)34-21-30(39)33-20-29(38)32(41)35-19-24-9-4-3-5-10-24/h3-14,23,26H,15-22H2,1-2H3,(H,33,39)(H,34,40)(H,35,41).

What are the key properties of N-benzyl-3-[[2-[[2-[methylsulfonyl-[1-(1-naphthalen-1-ylethyl)piperidin-4-yl]amino]acetyl]amino]acetyl]amino]-2-oxopropanamide?

N-benzyl-3-[[2-[[2-[methylsulfonyl-[1-(1-naphthalen-1-ylethyl)piperidin-4-yl]amino]acetyl]amino]acetyl]amino]-2-oxopropanamide has a molecular weight of 621.76 g/mol, XLogP of 1.74, 13 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-benzyl-3-[[2-[[2-[methylsulfonyl-[1-(1-naphthalen-1-ylethyl)piperidin-4-yl]amino]acetyl]amino]acetyl]amino]-2-oxopropanamide is sourced from PubChem (CID 168940016), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).