2-[(3S)-1-[3-[5-[3-[[(2S)-2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]propyl]thiophen-2-yl]propyl]pyrrolidin-3-yl]-2,2-diphenylacetamide

C39H44N4O4S — CID 68765312

About 2-[(3S)-1-[3-[5-[3-[[(2S)-2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]propyl]thiophen-2-yl]propyl]pyrrolidin-3-yl]-2,2-diphenylacetamide

2-[(3S)-1-[3-[5-[3-[[(2S)-2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]propyl]thiophen-2-yl]propyl]pyrrolidin-3-yl]-2,2-diphenylacetamide (PubChem CID 68765312) has the molecular formula C39H44N4O4S and a molecular weight of 664.87 g/mol. Its IUPAC name is 2-[(3S)-1-[3-[5-[3-[[(2S)-2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]propyl]thiophen-2-yl]propyl]pyrrolidin-3-yl]-2,2-diphenylacetamide.

Molecular Properties

• Compound Name: 2-[(3S)-1-[3-[5-[3-[[(2S)-2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]propyl]thiophen-2-yl]propyl]pyrrolidin-3-yl]-2,2-diphenylacetamide
• PubChem CID: 68765312
• Molecular Formula: C39H44N4O4S
• Molecular Weight: 664.87 g/mol
• Exact Mass: 664.31
• IUPAC Name: 2-[(3S)-1-[3-[5-[3-[[(2S)-2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]propyl]thiophen-2-yl]propyl]pyrrolidin-3-yl]-2,2-diphenylacetamide
• SMILES: NC(=O)C(c1ccccc1)(c1ccccc1)[C@@H]1CCN(CCCc2ccc(CCCNC[C@@H](O)c3ccc(O)c4[nH]c(=O)ccc34)s2)C1
• InChI: InChI=1S/C39H44N4O4S/c40-38(47)39(27-9-3-1-4-10-27,28-11-5-2-6-12-28)29-21-24-43(26-29)23-8-14-31-16-15-30(48-31)13-7-22-41-25-35(45)32-17-19-34(44)37-33(32)18-20-36(46)42-37/h1-6,9-12,15-20,29,35,41,44-45H,7-8,13-14,21-26H2,(H2,40,47)(H,42,46)/t29-,35-/m1/s1
• InChIKey: XXMWKFHHTHWMFT-BVGRYSDNSA-N
• XLogP: 5.28
• TPSA: 131.68 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 7
• Rotatable Bonds: 15
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	664.87
LogP ≤ 5	5.28
H-Bond Donors ≤ 5	5
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 2-[(3S)-1-[3-[5-[3-[[(2S)-2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]propyl]thiophen-2-yl]propyl]pyrrolidin-3-yl]-2,2-diphenylacetamide?

The IUPAC name of 2-[(3S)-1-[3-[5-[3-[[(2S)-2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]propyl]thiophen-2-yl]propyl]pyrrolidin-3-yl]-2,2-diphenylacetamide (CID 68765312) is 2-[(3S)-1-[3-[5-[3-[[(2S)-2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]propyl]thiophen-2-yl]propyl]pyrrolidin-3-yl]-2,2-diphenylacetamide.

What is the SMILES notation for 2-[(3S)-1-[3-[5-[3-[[(2S)-2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]propyl]thiophen-2-yl]propyl]pyrrolidin-3-yl]-2,2-diphenylacetamide?

The canonical SMILES for 2-[(3S)-1-[3-[5-[3-[[(2S)-2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]propyl]thiophen-2-yl]propyl]pyrrolidin-3-yl]-2,2-diphenylacetamide is NC(=O)C(c1ccccc1)(c1ccccc1)[C@@H]1CCN(CCCc2ccc(CCCNC[C@@H](O)c3ccc(O)c4[nH]c(=O)ccc34)s2)C1.

What is the InChIKey of 2-[(3S)-1-[3-[5-[3-[[(2S)-2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]propyl]thiophen-2-yl]propyl]pyrrolidin-3-yl]-2,2-diphenylacetamide?

The InChIKey is XXMWKFHHTHWMFT-BVGRYSDNSA-N. The full InChI is InChI=1S/C39H44N4O4S/c40-38(47)39(27-9-3-1-4-10-27,28-11-5-2-6-12-28)29-21-24-43(26-29)23-8-14-31-16-15-30(48-31)13-7-22-41-25-35(45)32-17-19-34(44)37-33(32)18-20-36(46)42-37/h1-6,9-12,15-20,29,35,41,44-45H,7-8,13-14,21-26H2,(H2,40,47)(H,42,46)/t29-,35-/m1/s1.

What are the key properties of 2-[(3S)-1-[3-[5-[3-[[(2S)-2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]propyl]thiophen-2-yl]propyl]pyrrolidin-3-yl]-2,2-diphenylacetamide?

2-[(3S)-1-[3-[5-[3-[[(2S)-2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]propyl]thiophen-2-yl]propyl]pyrrolidin-3-yl]-2,2-diphenylacetamide has a molecular weight of 664.87 g/mol, XLogP of 5.28, 15 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(3S)-1-[3-[5-[3-[[(2S)-2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]propyl]thiophen-2-yl]propyl]pyrrolidin-3-yl]-2,2-diphenylacetamide is sourced from PubChem (CID 68765312), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).