[1-[3-[5-[(4-hydroxyphenyl)methyl-(3-pyrrolidin-1-ylpropanoyl)amino]pentylamino]-3-oxopropyl]piperidin-4-yl] N-(2-phenylphenyl)carbamate

C40H53N5O5 — CID 11433912

About [1-[3-[5-[(4-hydroxyphenyl)methyl-(3-pyrrolidin-1-ylpropanoyl)amino]pentylamino]-3-oxopropyl]piperidin-4-yl] N-(2-phenylphenyl)carbamate

[1-[3-[5-[(4-hydroxyphenyl)methyl-(3-pyrrolidin-1-ylpropanoyl)amino]pentylamino]-3-oxopropyl]piperidin-4-yl] N-(2-phenylphenyl)carbamate (PubChem CID 11433912) has the molecular formula C40H53N5O5 and a molecular weight of 683.89 g/mol. Its IUPAC name is [1-[3-[5-[(4-hydroxyphenyl)methyl-(3-pyrrolidin-1-ylpropanoyl)amino]pentylamino]-3-oxopropyl]piperidin-4-yl] N-(2-phenylphenyl)carbamate.

Molecular Properties

• Compound Name: [1-[3-[5-[(4-hydroxyphenyl)methyl-(3-pyrrolidin-1-ylpropanoyl)amino]pentylamino]-3-oxopropyl]piperidin-4-yl] N-(2-phenylphenyl)carbamate
• PubChem CID: 11433912
• Molecular Formula: C40H53N5O5
• Molecular Weight: 683.89 g/mol
• Exact Mass: 683.40
• IUPAC Name: [1-[3-[5-[(4-hydroxyphenyl)methyl-(3-pyrrolidin-1-ylpropanoyl)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)CCN1CCCC1
• InChI: InChI=1S/C40H53N5O5/c46-34-17-15-32(16-18-34)31-45(39(48)22-30-43-24-9-10-25-43)26-8-2-7-23-41-38(47)21-29-44-27-19-35(20-28-44)50-40(49)42-37-14-6-5-13-36(37)33-11-3-1-4-12-33/h1,3-6,11-18,35,46H,2,7-10,19-31H2,(H,41,47)(H,42,49)
• InChIKey: HSOMNCPEKXAHQD-UHFFFAOYSA-N
• XLogP: 6.26
• TPSA: 114.45 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 17
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	683.89
LogP ≤ 5	6.26
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

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-(3-pyrrolidin-1-ylpropanoyl)amino]pentylamino]-3-oxopropyl]piperidin-4-yl] N-(2-phenylphenyl)carbamate?

The IUPAC name of [1-[3-[5-[(4-hydroxyphenyl)methyl-(3-pyrrolidin-1-ylpropanoyl)amino]pentylamino]-3-oxopropyl]piperidin-4-yl] N-(2-phenylphenyl)carbamate (CID 11433912) is [1-[3-[5-[(4-hydroxyphenyl)methyl-(3-pyrrolidin-1-ylpropanoyl)amino]pentylamino]-3-oxopropyl]piperidin-4-yl] N-(2-phenylphenyl)carbamate.

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

The canonical SMILES for [1-[3-[5-[(4-hydroxyphenyl)methyl-(3-pyrrolidin-1-ylpropanoyl)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)CCN1CCCC1.

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

The InChIKey is HSOMNCPEKXAHQD-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H53N5O5/c46-34-17-15-32(16-18-34)31-45(39(48)22-30-43-24-9-10-25-43)26-8-2-7-23-41-38(47)21-29-44-27-19-35(20-28-44)50-40(49)42-37-14-6-5-13-36(37)33-11-3-1-4-12-33/h1,3-6,11-18,35,46H,2,7-10,19-31H2,(H,41,47)(H,42,49).

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

[1-[3-[5-[(4-hydroxyphenyl)methyl-(3-pyrrolidin-1-ylpropanoyl)amino]pentylamino]-3-oxopropyl]piperidin-4-yl] N-(2-phenylphenyl)carbamate has a molecular weight of 683.89 g/mol, XLogP of 6.26, 17 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for [1-[3-[5-[(4-hydroxyphenyl)methyl-(3-pyrrolidin-1-ylpropanoyl)amino]pentylamino]-3-oxopropyl]piperidin-4-yl] N-(2-phenylphenyl)carbamate is sourced from PubChem (CID 11433912), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).