[1-[2-[[3-[[2-(4-hydroxypiperidin-1-yl)acetyl]amino]benzoyl]amino]ethyl]piperidin-4-yl] N,N-bis(2-phenylphenyl)carbamate

C46H49N5O5 — CID 69059405

About [1-[2-[[3-[[2-(4-hydroxypiperidin-1-yl)acetyl]amino]benzoyl]amino]ethyl]piperidin-4-yl] N,N-bis(2-phenylphenyl)carbamate

[1-[2-[[3-[[2-(4-hydroxypiperidin-1-yl)acetyl]amino]benzoyl]amino]ethyl]piperidin-4-yl] N,N-bis(2-phenylphenyl)carbamate (PubChem CID 69059405) has the molecular formula C46H49N5O5 and a molecular weight of 751.93 g/mol. Its IUPAC name is [1-[2-[[3-[[2-(4-hydroxypiperidin-1-yl)acetyl]amino]benzoyl]amino]ethyl]piperidin-4-yl] N,N-bis(2-phenylphenyl)carbamate.

Molecular Properties

• Compound Name: [1-[2-[[3-[[2-(4-hydroxypiperidin-1-yl)acetyl]amino]benzoyl]amino]ethyl]piperidin-4-yl] N,N-bis(2-phenylphenyl)carbamate
• PubChem CID: 69059405
• Molecular Formula: C46H49N5O5
• Molecular Weight: 751.93 g/mol
• Exact Mass: 751.37
• IUPAC Name: [1-[2-[[3-[[2-(4-hydroxypiperidin-1-yl)acetyl]amino]benzoyl]amino]ethyl]piperidin-4-yl] N,N-bis(2-phenylphenyl)carbamate
• SMILES: O=C(CN1CCC(O)CC1)Nc1cccc(C(=O)NCCN2CCC(OC(=O)N(c3ccccc3-c3ccccc3)c3ccccc3-c3ccccc3)CC2)c1
• InChI: InChI=1S/C46H49N5O5/c52-38-22-27-50(28-23-38)33-44(53)48-37-17-11-16-36(32-37)45(54)47-26-31-49-29-24-39(25-30-49)56-46(55)51(42-20-9-7-18-40(42)34-12-3-1-4-13-34)43-21-10-8-19-41(43)35-14-5-2-6-15-35/h1-21,32,38-39,52H,22-31,33H2,(H,47,54)(H,48,53)
• InChIKey: NPNFZMLGTFVQNA-UHFFFAOYSA-N
• XLogP: 7.58
• TPSA: 114.45 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 12
• Heavy Atoms: 56
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	751.93
LogP ≤ 5	7.58
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of [1-[2-[[3-[[2-(4-hydroxypiperidin-1-yl)acetyl]amino]benzoyl]amino]ethyl]piperidin-4-yl] N,N-bis(2-phenylphenyl)carbamate?

The IUPAC name of [1-[2-[[3-[[2-(4-hydroxypiperidin-1-yl)acetyl]amino]benzoyl]amino]ethyl]piperidin-4-yl] N,N-bis(2-phenylphenyl)carbamate (CID 69059405) is [1-[2-[[3-[[2-(4-hydroxypiperidin-1-yl)acetyl]amino]benzoyl]amino]ethyl]piperidin-4-yl] N,N-bis(2-phenylphenyl)carbamate.

What is the SMILES notation for [1-[2-[[3-[[2-(4-hydroxypiperidin-1-yl)acetyl]amino]benzoyl]amino]ethyl]piperidin-4-yl] N,N-bis(2-phenylphenyl)carbamate?

The canonical SMILES for [1-[2-[[3-[[2-(4-hydroxypiperidin-1-yl)acetyl]amino]benzoyl]amino]ethyl]piperidin-4-yl] N,N-bis(2-phenylphenyl)carbamate is O=C(CN1CCC(O)CC1)Nc1cccc(C(=O)NCCN2CCC(OC(=O)N(c3ccccc3-c3ccccc3)c3ccccc3-c3ccccc3)CC2)c1.

What is the InChIKey of [1-[2-[[3-[[2-(4-hydroxypiperidin-1-yl)acetyl]amino]benzoyl]amino]ethyl]piperidin-4-yl] N,N-bis(2-phenylphenyl)carbamate?

The InChIKey is NPNFZMLGTFVQNA-UHFFFAOYSA-N. The full InChI is InChI=1S/C46H49N5O5/c52-38-22-27-50(28-23-38)33-44(53)48-37-17-11-16-36(32-37)45(54)47-26-31-49-29-24-39(25-30-49)56-46(55)51(42-20-9-7-18-40(42)34-12-3-1-4-13-34)43-21-10-8-19-41(43)35-14-5-2-6-15-35/h1-21,32,38-39,52H,22-31,33H2,(H,47,54)(H,48,53).

What are the key properties of [1-[2-[[3-[[2-(4-hydroxypiperidin-1-yl)acetyl]amino]benzoyl]amino]ethyl]piperidin-4-yl] N,N-bis(2-phenylphenyl)carbamate?

[1-[2-[[3-[[2-(4-hydroxypiperidin-1-yl)acetyl]amino]benzoyl]amino]ethyl]piperidin-4-yl] N,N-bis(2-phenylphenyl)carbamate has a molecular weight of 751.93 g/mol, XLogP of 7.58, 12 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for [1-[2-[[3-[[2-(4-hydroxypiperidin-1-yl)acetyl]amino]benzoyl]amino]ethyl]piperidin-4-yl] N,N-bis(2-phenylphenyl)carbamate is sourced from PubChem (CID 69059405), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).