(2S)-3-phenyl-2-N-[[(2S)-1-[(2S)-3-phenyl-2-[[(2S)-3-phenyl-2-[2-(4-phenylphenyl)ethylamino]propyl]amino]propyl]pyrrolidin-2-yl]methyl]propane-1,2-diamine

C46H57N5 — CID 46883233

About (2S)-3-phenyl-2-N-[[(2S)-1-[(2S)-3-phenyl-2-[[(2S)-3-phenyl-2-[2-(4-phenylphenyl)ethylamino]propyl]amino]propyl]pyrrolidin-2-yl]methyl]propane-1,2-diamine

(2S)-3-phenyl-2-N-[[(2S)-1-[(2S)-3-phenyl-2-[[(2S)-3-phenyl-2-[2-(4-phenylphenyl)ethylamino]propyl]amino]propyl]pyrrolidin-2-yl]methyl]propane-1,2-diamine (PubChem CID 46883233) has the molecular formula C46H57N5 and a molecular weight of 680.00 g/mol. Its IUPAC name is (2S)-3-phenyl-2-N-[[(2S)-1-[(2S)-3-phenyl-2-[[(2S)-3-phenyl-2-[2-(4-phenylphenyl)ethylamino]propyl]amino]propyl]pyrrolidin-2-yl]methyl]propane-1,2-diamine.

Molecular Properties

• Compound Name: (2S)-3-phenyl-2-N-[[(2S)-1-[(2S)-3-phenyl-2-[[(2S)-3-phenyl-2-[2-(4-phenylphenyl)ethylamino]propyl]amino]propyl]pyrrolidin-2-yl]methyl]propane-1,2-diamine
• PubChem CID: 46883233
• Molecular Formula: C46H57N5
• Molecular Weight: 680.00 g/mol
• Exact Mass: 679.46
• IUPAC Name: (2S)-3-phenyl-2-N-[[(2S)-1-[(2S)-3-phenyl-2-[[(2S)-3-phenyl-2-[2-(4-phenylphenyl)ethylamino]propyl]amino]propyl]pyrrolidin-2-yl]methyl]propane-1,2-diamine
• SMILES: NC[C@H](Cc1ccccc1)NC[C@@H]1CCCN1C[C@H](Cc1ccccc1)NC[C@H](Cc1ccccc1)NCCc1ccc(-c2ccccc2)cc1
• InChI: InChI=1S/C46H57N5/c47-33-43(30-38-14-5-1-6-15-38)50-35-46-22-13-29-51(46)36-45(32-40-18-9-3-10-19-40)49-34-44(31-39-16-7-2-8-17-39)48-28-27-37-23-25-42(26-24-37)41-20-11-4-12-21-41/h1-12,14-21,23-26,43-46,48-50H,13,22,27-36,47H2/t43-,44-,45-,46-/m0/s1
• InChIKey: SEAPOIHTRUNNQK-AXYJRABVSA-N
• XLogP: 6.92
• TPSA: 65.35 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 5
• Rotatable Bonds: 20
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	680.00
LogP ≤ 5	6.92
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of (2S)-3-phenyl-2-N-[[(2S)-1-[(2S)-3-phenyl-2-[[(2S)-3-phenyl-2-[2-(4-phenylphenyl)ethylamino]propyl]amino]propyl]pyrrolidin-2-yl]methyl]propane-1,2-diamine?

The IUPAC name of (2S)-3-phenyl-2-N-[[(2S)-1-[(2S)-3-phenyl-2-[[(2S)-3-phenyl-2-[2-(4-phenylphenyl)ethylamino]propyl]amino]propyl]pyrrolidin-2-yl]methyl]propane-1,2-diamine (CID 46883233) is (2S)-3-phenyl-2-N-[[(2S)-1-[(2S)-3-phenyl-2-[[(2S)-3-phenyl-2-[2-(4-phenylphenyl)ethylamino]propyl]amino]propyl]pyrrolidin-2-yl]methyl]propane-1,2-diamine.

What is the SMILES notation for (2S)-3-phenyl-2-N-[[(2S)-1-[(2S)-3-phenyl-2-[[(2S)-3-phenyl-2-[2-(4-phenylphenyl)ethylamino]propyl]amino]propyl]pyrrolidin-2-yl]methyl]propane-1,2-diamine?

The canonical SMILES for (2S)-3-phenyl-2-N-[[(2S)-1-[(2S)-3-phenyl-2-[[(2S)-3-phenyl-2-[2-(4-phenylphenyl)ethylamino]propyl]amino]propyl]pyrrolidin-2-yl]methyl]propane-1,2-diamine is NC[C@H](Cc1ccccc1)NC[C@@H]1CCCN1C[C@H](Cc1ccccc1)NC[C@H](Cc1ccccc1)NCCc1ccc(-c2ccccc2)cc1.

What is the InChIKey of (2S)-3-phenyl-2-N-[[(2S)-1-[(2S)-3-phenyl-2-[[(2S)-3-phenyl-2-[2-(4-phenylphenyl)ethylamino]propyl]amino]propyl]pyrrolidin-2-yl]methyl]propane-1,2-diamine?

The InChIKey is SEAPOIHTRUNNQK-AXYJRABVSA-N. The full InChI is InChI=1S/C46H57N5/c47-33-43(30-38-14-5-1-6-15-38)50-35-46-22-13-29-51(46)36-45(32-40-18-9-3-10-19-40)49-34-44(31-39-16-7-2-8-17-39)48-28-27-37-23-25-42(26-24-37)41-20-11-4-12-21-41/h1-12,14-21,23-26,43-46,48-50H,13,22,27-36,47H2/t43-,44-,45-,46-/m0/s1.

What are the key properties of (2S)-3-phenyl-2-N-[[(2S)-1-[(2S)-3-phenyl-2-[[(2S)-3-phenyl-2-[2-(4-phenylphenyl)ethylamino]propyl]amino]propyl]pyrrolidin-2-yl]methyl]propane-1,2-diamine?

(2S)-3-phenyl-2-N-[[(2S)-1-[(2S)-3-phenyl-2-[[(2S)-3-phenyl-2-[2-(4-phenylphenyl)ethylamino]propyl]amino]propyl]pyrrolidin-2-yl]methyl]propane-1,2-diamine has a molecular weight of 680.00 g/mol, XLogP of 6.92, 20 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-3-phenyl-2-N-[[(2S)-1-[(2S)-3-phenyl-2-[[(2S)-3-phenyl-2-[2-(4-phenylphenyl)ethylamino]propyl]amino]propyl]pyrrolidin-2-yl]methyl]propane-1,2-diamine is sourced from PubChem (CID 46883233), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).