N-[2-[2-[2-[3-[4-[[4-[carbamoyl-(2,4-dihydroxy-5-propan-2-ylbenzenecarboximidoyl)amino]phenyl]methyl]piperazin-1-yl]-3-oxopropoxy]ethoxy]ethoxy]ethyl]formamide

C32H46N6O8 — CID 177202135

About N-[2-[2-[2-[3-[4-[[4-[carbamoyl-(2,4-dihydroxy-5-propan-2-ylbenzenecarboximidoyl)amino]phenyl]methyl]piperazin-1-yl]-3-oxopropoxy]ethoxy]ethoxy]ethyl]formamide

N-[2-[2-[2-[3-[4-[[4-[carbamoyl-(2,4-dihydroxy-5-propan-2-ylbenzenecarboximidoyl)amino]phenyl]methyl]piperazin-1-yl]-3-oxopropoxy]ethoxy]ethoxy]ethyl]formamide (PubChem CID 177202135) has the molecular formula C32H46N6O8 and a molecular weight of 642.75 g/mol. Its IUPAC name is N-[2-[2-[2-[3-[4-[[4-[carbamoyl-(2,4-dihydroxy-5-propan-2-ylbenzenecarboximidoyl)amino]phenyl]methyl]piperazin-1-yl]-3-oxopropoxy]ethoxy]ethoxy]ethyl]formamide.

Molecular Properties

• Compound Name: N-[2-[2-[2-[3-[4-[[4-[carbamoyl-(2,4-dihydroxy-5-propan-2-ylbenzenecarboximidoyl)amino]phenyl]methyl]piperazin-1-yl]-3-oxopropoxy]ethoxy]ethoxy]ethyl]formamide
• PubChem CID: 177202135
• Molecular Formula: C32H46N6O8
• Molecular Weight: 642.75 g/mol
• Exact Mass: 642.34
• IUPAC Name: N-[2-[2-[2-[3-[4-[[4-[carbamoyl-(2,4-dihydroxy-5-propan-2-ylbenzenecarboximidoyl)amino]phenyl]methyl]piperazin-1-yl]-3-oxopropoxy]ethoxy]ethoxy]ethyl]formamide
• SMILES: [H]/N=C(\c1cc(C(C)C)c(O)cc1O)N(C(N)=O)c1ccc(CN2CCN(C(=O)CCOCCOCCOCCNC=O)CC2)cc1
• InChI: InChI=1S/C32H46N6O8/c1-23(2)26-19-27(29(41)20-28(26)40)31(33)38(32(34)43)25-5-3-24(4-6-25)21-36-9-11-37(12-10-36)30(42)7-13-44-15-17-46-18-16-45-14-8-35-22-39/h3-6,19-20,22-23,33,40-41H,7-18,21H2,1-2H3,(H2,34,43)(H,35,39)/b33-31+
• InChIKey: PAJXAMBSYLFHIY-QOSDPKFLSA-N
• XLogP: 1.96
• TPSA: 190.98 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 10
• Rotatable Bonds: 18
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	642.75
LogP ≤ 5	1.96
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[2-[2-[2-[3-[4-[[4-[carbamoyl-(2,4-dihydroxy-5-propan-2-ylbenzenecarboximidoyl)amino]phenyl]methyl]piperazin-1-yl]-3-oxopropoxy]ethoxy]ethoxy]ethyl]formamide?

The IUPAC name of N-[2-[2-[2-[3-[4-[[4-[carbamoyl-(2,4-dihydroxy-5-propan-2-ylbenzenecarboximidoyl)amino]phenyl]methyl]piperazin-1-yl]-3-oxopropoxy]ethoxy]ethoxy]ethyl]formamide (CID 177202135) is N-[2-[2-[2-[3-[4-[[4-[carbamoyl-(2,4-dihydroxy-5-propan-2-ylbenzenecarboximidoyl)amino]phenyl]methyl]piperazin-1-yl]-3-oxopropoxy]ethoxy]ethoxy]ethyl]formamide.

What is the SMILES notation for N-[2-[2-[2-[3-[4-[[4-[carbamoyl-(2,4-dihydroxy-5-propan-2-ylbenzenecarboximidoyl)amino]phenyl]methyl]piperazin-1-yl]-3-oxopropoxy]ethoxy]ethoxy]ethyl]formamide?

The canonical SMILES for N-[2-[2-[2-[3-[4-[[4-[carbamoyl-(2,4-dihydroxy-5-propan-2-ylbenzenecarboximidoyl)amino]phenyl]methyl]piperazin-1-yl]-3-oxopropoxy]ethoxy]ethoxy]ethyl]formamide is [H]/N=C(\c1cc(C(C)C)c(O)cc1O)N(C(N)=O)c1ccc(CN2CCN(C(=O)CCOCCOCCOCCNC=O)CC2)cc1.

What is the InChIKey of N-[2-[2-[2-[3-[4-[[4-[carbamoyl-(2,4-dihydroxy-5-propan-2-ylbenzenecarboximidoyl)amino]phenyl]methyl]piperazin-1-yl]-3-oxopropoxy]ethoxy]ethoxy]ethyl]formamide?

The InChIKey is PAJXAMBSYLFHIY-QOSDPKFLSA-N. The full InChI is InChI=1S/C32H46N6O8/c1-23(2)26-19-27(29(41)20-28(26)40)31(33)38(32(34)43)25-5-3-24(4-6-25)21-36-9-11-37(12-10-36)30(42)7-13-44-15-17-46-18-16-45-14-8-35-22-39/h3-6,19-20,22-23,33,40-41H,7-18,21H2,1-2H3,(H2,34,43)(H,35,39)/b33-31+.

What are the key properties of N-[2-[2-[2-[3-[4-[[4-[carbamoyl-(2,4-dihydroxy-5-propan-2-ylbenzenecarboximidoyl)amino]phenyl]methyl]piperazin-1-yl]-3-oxopropoxy]ethoxy]ethoxy]ethyl]formamide?

N-[2-[2-[2-[3-[4-[[4-[carbamoyl-(2,4-dihydroxy-5-propan-2-ylbenzenecarboximidoyl)amino]phenyl]methyl]piperazin-1-yl]-3-oxopropoxy]ethoxy]ethoxy]ethyl]formamide has a molecular weight of 642.75 g/mol, XLogP of 1.96, 18 rotatable bonds, 5 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-[2-[2-[3-[4-[[4-[carbamoyl-(2,4-dihydroxy-5-propan-2-ylbenzenecarboximidoyl)amino]phenyl]methyl]piperazin-1-yl]-3-oxopropoxy]ethoxy]ethoxy]ethyl]formamide is sourced from PubChem (CID 177202135), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).