[1-[3-[5-[(4-hydroxyphenyl)methyl-[4-(4-oxo-1,3-diazinan-1-yl)butanoyl]amino]pentylamino]-3-oxopropyl]piperidin-4-yl] N-(2-phenylphenyl)carbamate

C41H54N6O6 — CID 11216310

About [1-[3-[5-[(4-hydroxyphenyl)methyl-[4-(4-oxo-1,3-diazinan-1-yl)butanoyl]amino]pentylamino]-3-oxopropyl]piperidin-4-yl] N-(2-phenylphenyl)carbamate

[1-[3-[5-[(4-hydroxyphenyl)methyl-[4-(4-oxo-1,3-diazinan-1-yl)butanoyl]amino]pentylamino]-3-oxopropyl]piperidin-4-yl] N-(2-phenylphenyl)carbamate (PubChem CID 11216310) has the molecular formula C41H54N6O6 and a molecular weight of 726.92 g/mol. Its IUPAC name is [1-[3-[5-[(4-hydroxyphenyl)methyl-[4-(4-oxo-1,3-diazinan-1-yl)butanoyl]amino]pentylamino]-3-oxopropyl]piperidin-4-yl] N-(2-phenylphenyl)carbamate.

Molecular Properties

• Compound Name: [1-[3-[5-[(4-hydroxyphenyl)methyl-[4-(4-oxo-1,3-diazinan-1-yl)butanoyl]amino]pentylamino]-3-oxopropyl]piperidin-4-yl] N-(2-phenylphenyl)carbamate
• PubChem CID: 11216310
• Molecular Formula: C41H54N6O6
• Molecular Weight: 726.92 g/mol
• Exact Mass: 726.41
• IUPAC Name: [1-[3-[5-[(4-hydroxyphenyl)methyl-[4-(4-oxo-1,3-diazinan-1-yl)butanoyl]amino]pentylamino]-3-oxopropyl]piperidin-4-yl] N-(2-phenylphenyl)carbamate
• SMILES: O=C(CCN1CCC(OC(=O)Nc2ccccc2-c2ccccc2)CC1)NCCCCCN(Cc1ccc(O)cc1)C(=O)CCCN1CCC(=O)NC1
• InChI: InChI=1S/C41H54N6O6/c48-34-17-15-32(16-18-34)30-47(40(51)14-9-24-46-29-22-39(50)43-31-46)25-8-2-7-23-42-38(49)21-28-45-26-19-35(20-27-45)53-41(52)44-37-13-6-5-12-36(37)33-10-3-1-4-11-33/h1,3-6,10-13,15-18,35,48H,2,7-9,14,19-31H2,(H,42,49)(H,43,50)(H,44,52)
• InChIKey: QTUFYIQGEYYGPX-UHFFFAOYSA-N
• XLogP: 5.34
• TPSA: 143.55 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 8
• Rotatable Bonds: 18
• Heavy Atoms: 53
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	726.92
LogP ≤ 5	5.34
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [1-[3-[5-[(4-hydroxyphenyl)methyl-[4-(4-oxo-1,3-diazinan-1-yl)butanoyl]amino]pentylamino]-3-oxopropyl]piperidin-4-yl] N-(2-phenylphenyl)carbamate?

The IUPAC name of [1-[3-[5-[(4-hydroxyphenyl)methyl-[4-(4-oxo-1,3-diazinan-1-yl)butanoyl]amino]pentylamino]-3-oxopropyl]piperidin-4-yl] N-(2-phenylphenyl)carbamate (CID 11216310) is [1-[3-[5-[(4-hydroxyphenyl)methyl-[4-(4-oxo-1,3-diazinan-1-yl)butanoyl]amino]pentylamino]-3-oxopropyl]piperidin-4-yl] N-(2-phenylphenyl)carbamate.

What is the SMILES notation for [1-[3-[5-[(4-hydroxyphenyl)methyl-[4-(4-oxo-1,3-diazinan-1-yl)butanoyl]amino]pentylamino]-3-oxopropyl]piperidin-4-yl] N-(2-phenylphenyl)carbamate?

The canonical SMILES for [1-[3-[5-[(4-hydroxyphenyl)methyl-[4-(4-oxo-1,3-diazinan-1-yl)butanoyl]amino]pentylamino]-3-oxopropyl]piperidin-4-yl] N-(2-phenylphenyl)carbamate is O=C(CCN1CCC(OC(=O)Nc2ccccc2-c2ccccc2)CC1)NCCCCCN(Cc1ccc(O)cc1)C(=O)CCCN1CCC(=O)NC1.

What is the InChIKey of [1-[3-[5-[(4-hydroxyphenyl)methyl-[4-(4-oxo-1,3-diazinan-1-yl)butanoyl]amino]pentylamino]-3-oxopropyl]piperidin-4-yl] N-(2-phenylphenyl)carbamate?

The InChIKey is QTUFYIQGEYYGPX-UHFFFAOYSA-N. The full InChI is InChI=1S/C41H54N6O6/c48-34-17-15-32(16-18-34)30-47(40(51)14-9-24-46-29-22-39(50)43-31-46)25-8-2-7-23-42-38(49)21-28-45-26-19-35(20-27-45)53-41(52)44-37-13-6-5-12-36(37)33-10-3-1-4-11-33/h1,3-6,10-13,15-18,35,48H,2,7-9,14,19-31H2,(H,42,49)(H,43,50)(H,44,52).

What are the key properties of [1-[3-[5-[(4-hydroxyphenyl)methyl-[4-(4-oxo-1,3-diazinan-1-yl)butanoyl]amino]pentylamino]-3-oxopropyl]piperidin-4-yl] N-(2-phenylphenyl)carbamate?

[1-[3-[5-[(4-hydroxyphenyl)methyl-[4-(4-oxo-1,3-diazinan-1-yl)butanoyl]amino]pentylamino]-3-oxopropyl]piperidin-4-yl] N-(2-phenylphenyl)carbamate has a molecular weight of 726.92 g/mol, XLogP of 5.34, 18 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for [1-[3-[5-[(4-hydroxyphenyl)methyl-[4-(4-oxo-1,3-diazinan-1-yl)butanoyl]amino]pentylamino]-3-oxopropyl]piperidin-4-yl] N-(2-phenylphenyl)carbamate is sourced from PubChem (CID 11216310), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).