2-[(3S)-3-[[4-[3-[[butyl(methylcarbamoyl)amino]methyl]phenyl]phenyl]methyl]-4-methyl-2,5-dioxopiperazin-1-yl]-N-pentylacetamide

C32H45N5O4 — CID 10120470

About 2-[(3S)-3-[[4-[3-[[butyl(methylcarbamoyl)amino]methyl]phenyl]phenyl]methyl]-4-methyl-2,5-dioxopiperazin-1-yl]-N-pentylacetamide

2-[(3S)-3-[[4-[3-[[butyl(methylcarbamoyl)amino]methyl]phenyl]phenyl]methyl]-4-methyl-2,5-dioxopiperazin-1-yl]-N-pentylacetamide (PubChem CID 10120470) has the molecular formula C32H45N5O4 and a molecular weight of 563.74 g/mol. Its IUPAC name is 2-[(3S)-3-[[4-[3-[[butyl(methylcarbamoyl)amino]methyl]phenyl]phenyl]methyl]-4-methyl-2,5-dioxopiperazin-1-yl]-N-pentylacetamide.

Molecular Properties

• Compound Name: 2-[(3S)-3-[[4-[3-[[butyl(methylcarbamoyl)amino]methyl]phenyl]phenyl]methyl]-4-methyl-2,5-dioxopiperazin-1-yl]-N-pentylacetamide
• PubChem CID: 10120470
• Molecular Formula: C32H45N5O4
• Molecular Weight: 563.74 g/mol
• Exact Mass: 563.35
• IUPAC Name: 2-[(3S)-3-[[4-[3-[[butyl(methylcarbamoyl)amino]methyl]phenyl]phenyl]methyl]-4-methyl-2,5-dioxopiperazin-1-yl]-N-pentylacetamide
• SMILES: CCCCCNC(=O)CN1CC(=O)N(C)[C@@H](Cc2ccc(-c3cccc(CN(CCCC)C(=O)NC)c3)cc2)C1=O
• InChI: InChI=1S/C32H45N5O4/c1-5-7-9-17-34-29(38)22-37-23-30(39)35(4)28(31(37)40)20-24-13-15-26(16-14-24)27-12-10-11-25(19-27)21-36(18-8-6-2)32(41)33-3/h10-16,19,28H,5-9,17-18,20-23H2,1-4H3,(H,33,41)(H,34,38)/t28-/m0/s1
• InChIKey: RNFLMJPUDFNJDQ-NDEPHWFRSA-N
• XLogP: 3.81
• TPSA: 102.06 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 14
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	563.74
LogP ≤ 5	3.81
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[(3S)-3-[[4-[3-[[butyl(methylcarbamoyl)amino]methyl]phenyl]phenyl]methyl]-4-methyl-2,5-dioxopiperazin-1-yl]-N-pentylacetamide?

The IUPAC name of 2-[(3S)-3-[[4-[3-[[butyl(methylcarbamoyl)amino]methyl]phenyl]phenyl]methyl]-4-methyl-2,5-dioxopiperazin-1-yl]-N-pentylacetamide (CID 10120470) is 2-[(3S)-3-[[4-[3-[[butyl(methylcarbamoyl)amino]methyl]phenyl]phenyl]methyl]-4-methyl-2,5-dioxopiperazin-1-yl]-N-pentylacetamide.

What is the SMILES notation for 2-[(3S)-3-[[4-[3-[[butyl(methylcarbamoyl)amino]methyl]phenyl]phenyl]methyl]-4-methyl-2,5-dioxopiperazin-1-yl]-N-pentylacetamide?

The canonical SMILES for 2-[(3S)-3-[[4-[3-[[butyl(methylcarbamoyl)amino]methyl]phenyl]phenyl]methyl]-4-methyl-2,5-dioxopiperazin-1-yl]-N-pentylacetamide is CCCCCNC(=O)CN1CC(=O)N(C)[C@@H](Cc2ccc(-c3cccc(CN(CCCC)C(=O)NC)c3)cc2)C1=O.

What is the InChIKey of 2-[(3S)-3-[[4-[3-[[butyl(methylcarbamoyl)amino]methyl]phenyl]phenyl]methyl]-4-methyl-2,5-dioxopiperazin-1-yl]-N-pentylacetamide?

The InChIKey is RNFLMJPUDFNJDQ-NDEPHWFRSA-N. The full InChI is InChI=1S/C32H45N5O4/c1-5-7-9-17-34-29(38)22-37-23-30(39)35(4)28(31(37)40)20-24-13-15-26(16-14-24)27-12-10-11-25(19-27)21-36(18-8-6-2)32(41)33-3/h10-16,19,28H,5-9,17-18,20-23H2,1-4H3,(H,33,41)(H,34,38)/t28-/m0/s1.

What are the key properties of 2-[(3S)-3-[[4-[3-[[butyl(methylcarbamoyl)amino]methyl]phenyl]phenyl]methyl]-4-methyl-2,5-dioxopiperazin-1-yl]-N-pentylacetamide?

2-[(3S)-3-[[4-[3-[[butyl(methylcarbamoyl)amino]methyl]phenyl]phenyl]methyl]-4-methyl-2,5-dioxopiperazin-1-yl]-N-pentylacetamide has a molecular weight of 563.74 g/mol, XLogP of 3.81, 14 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(3S)-3-[[4-[3-[[butyl(methylcarbamoyl)amino]methyl]phenyl]phenyl]methyl]-4-methyl-2,5-dioxopiperazin-1-yl]-N-pentylacetamide is sourced from PubChem (CID 10120470), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).