(2S)-8-oxo-N-[2-(2-phenyl-1H-indol-3-yl)ethyl]-2-[(2-pyridin-4-ylsulfanylacetyl)amino]nonanamide

C32H36N4O3S — CID 69321858

About (2S)-8-oxo-N-[2-(2-phenyl-1H-indol-3-yl)ethyl]-2-[(2-pyridin-4-ylsulfanylacetyl)amino]nonanamide

(2S)-8-oxo-N-[2-(2-phenyl-1H-indol-3-yl)ethyl]-2-[(2-pyridin-4-ylsulfanylacetyl)amino]nonanamide (PubChem CID 69321858) has the molecular formula C32H36N4O3S and a molecular weight of 556.73 g/mol. Its IUPAC name is (2S)-8-oxo-N-[2-(2-phenyl-1H-indol-3-yl)ethyl]-2-[(2-pyridin-4-ylsulfanylacetyl)amino]nonanamide.

Molecular Properties

• Compound Name: (2S)-8-oxo-N-[2-(2-phenyl-1H-indol-3-yl)ethyl]-2-[(2-pyridin-4-ylsulfanylacetyl)amino]nonanamide
• PubChem CID: 69321858
• Molecular Formula: C32H36N4O3S
• Molecular Weight: 556.73 g/mol
• Exact Mass: 556.25
• IUPAC Name: (2S)-8-oxo-N-[2-(2-phenyl-1H-indol-3-yl)ethyl]-2-[(2-pyridin-4-ylsulfanylacetyl)amino]nonanamide
• SMILES: CC(=O)CCCCC[C@H](NC(=O)CSc1ccncc1)C(=O)NCCc1c(-c2ccccc2)[nH]c2ccccc12
• InChI: InChI=1S/C32H36N4O3S/c1-23(37)10-4-2-7-15-29(35-30(38)22-40-25-16-19-33-20-17-25)32(39)34-21-18-27-26-13-8-9-14-28(26)36-31(27)24-11-5-3-6-12-24/h3,5-6,8-9,11-14,16-17,19-20,29,36H,2,4,7,10,15,18,21-22H2,1H3,(H,34,39)(H,35,38)/t29-/m0/s1
• InChIKey: WQZQGTJQPHEDHF-LJAQVGFWSA-N
• XLogP: 5.71
• TPSA: 103.95 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 15
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	556.73
LogP ≤ 5	5.71
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (2S)-8-oxo-N-[2-(2-phenyl-1H-indol-3-yl)ethyl]-2-[(2-pyridin-4-ylsulfanylacetyl)amino]nonanamide?

The IUPAC name of (2S)-8-oxo-N-[2-(2-phenyl-1H-indol-3-yl)ethyl]-2-[(2-pyridin-4-ylsulfanylacetyl)amino]nonanamide (CID 69321858) is (2S)-8-oxo-N-[2-(2-phenyl-1H-indol-3-yl)ethyl]-2-[(2-pyridin-4-ylsulfanylacetyl)amino]nonanamide.

What is the SMILES notation for (2S)-8-oxo-N-[2-(2-phenyl-1H-indol-3-yl)ethyl]-2-[(2-pyridin-4-ylsulfanylacetyl)amino]nonanamide?

The canonical SMILES for (2S)-8-oxo-N-[2-(2-phenyl-1H-indol-3-yl)ethyl]-2-[(2-pyridin-4-ylsulfanylacetyl)amino]nonanamide is CC(=O)CCCCC[C@H](NC(=O)CSc1ccncc1)C(=O)NCCc1c(-c2ccccc2)[nH]c2ccccc12.

What is the InChIKey of (2S)-8-oxo-N-[2-(2-phenyl-1H-indol-3-yl)ethyl]-2-[(2-pyridin-4-ylsulfanylacetyl)amino]nonanamide?

The InChIKey is WQZQGTJQPHEDHF-LJAQVGFWSA-N. The full InChI is InChI=1S/C32H36N4O3S/c1-23(37)10-4-2-7-15-29(35-30(38)22-40-25-16-19-33-20-17-25)32(39)34-21-18-27-26-13-8-9-14-28(26)36-31(27)24-11-5-3-6-12-24/h3,5-6,8-9,11-14,16-17,19-20,29,36H,2,4,7,10,15,18,21-22H2,1H3,(H,34,39)(H,35,38)/t29-/m0/s1.

What are the key properties of (2S)-8-oxo-N-[2-(2-phenyl-1H-indol-3-yl)ethyl]-2-[(2-pyridin-4-ylsulfanylacetyl)amino]nonanamide?

(2S)-8-oxo-N-[2-(2-phenyl-1H-indol-3-yl)ethyl]-2-[(2-pyridin-4-ylsulfanylacetyl)amino]nonanamide has a molecular weight of 556.73 g/mol, XLogP of 5.71, 15 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-8-oxo-N-[2-(2-phenyl-1H-indol-3-yl)ethyl]-2-[(2-pyridin-4-ylsulfanylacetyl)amino]nonanamide is sourced from PubChem (CID 69321858), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).