(5S)-N-ethyl-2-oxo-N'-[2-oxo-1-[2-oxo-2-(2-phenylethylamino)ethyl]-3-pyridinyl]-5-(pyridine-3-carbonylamino)hexanediamide

C29H32N6O6 — CID 166455443

About (5S)-N-ethyl-2-oxo-N'-[2-oxo-1-[2-oxo-2-(2-phenylethylamino)ethyl]-3-pyridinyl]-5-(pyridine-3-carbonylamino)hexanediamide

(5S)-N-ethyl-2-oxo-N'-[2-oxo-1-[2-oxo-2-(2-phenylethylamino)ethyl]-3-pyridinyl]-5-(pyridine-3-carbonylamino)hexanediamide (PubChem CID 166455443) has the molecular formula C29H32N6O6 and a molecular weight of 560.61 g/mol. Its IUPAC name is (5S)-N-ethyl-2-oxo-N'-[2-oxo-1-[2-oxo-2-(2-phenylethylamino)ethyl]-3-pyridinyl]-5-(pyridine-3-carbonylamino)hexanediamide.

Molecular Properties

• Compound Name: (5S)-N-ethyl-2-oxo-N'-[2-oxo-1-[2-oxo-2-(2-phenylethylamino)ethyl]-3-pyridinyl]-5-(pyridine-3-carbonylamino)hexanediamide
• PubChem CID: 166455443
• Molecular Formula: C29H32N6O6
• Molecular Weight: 560.61 g/mol
• Exact Mass: 560.24
• IUPAC Name: (5S)-N-ethyl-2-oxo-N'-[2-oxo-1-[2-oxo-2-(2-phenylethylamino)ethyl]-3-pyridinyl]-5-(pyridine-3-carbonylamino)hexanediamide
• SMILES: CCNC(=O)C(=O)CC[C@H](NC(=O)c1cccnc1)C(=O)Nc1cccn(CC(=O)NCCc2ccccc2)c1=O
• InChI: InChI=1S/C29H32N6O6/c1-2-31-28(40)24(36)13-12-22(33-26(38)21-10-6-15-30-18-21)27(39)34-23-11-7-17-35(29(23)41)19-25(37)32-16-14-20-8-4-3-5-9-20/h3-11,15,17-18,22H,2,12-14,16,19H2,1H3,(H,31,40)(H,32,37)(H,33,38)(H,34,39)/t22-/m0/s1
• InChIKey: IOKKIDNGKNWXPS-QFIPXVFZSA-N
• XLogP: 0.82
• TPSA: 168.36 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 8
• Rotatable Bonds: 14
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	560.61
LogP ≤ 5	0.82
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (5S)-N-ethyl-2-oxo-N'-[2-oxo-1-[2-oxo-2-(2-phenylethylamino)ethyl]-3-pyridinyl]-5-(pyridine-3-carbonylamino)hexanediamide?

The IUPAC name of (5S)-N-ethyl-2-oxo-N'-[2-oxo-1-[2-oxo-2-(2-phenylethylamino)ethyl]-3-pyridinyl]-5-(pyridine-3-carbonylamino)hexanediamide (CID 166455443) is (5S)-N-ethyl-2-oxo-N'-[2-oxo-1-[2-oxo-2-(2-phenylethylamino)ethyl]-3-pyridinyl]-5-(pyridine-3-carbonylamino)hexanediamide.

What is the SMILES notation for (5S)-N-ethyl-2-oxo-N'-[2-oxo-1-[2-oxo-2-(2-phenylethylamino)ethyl]-3-pyridinyl]-5-(pyridine-3-carbonylamino)hexanediamide?

The canonical SMILES for (5S)-N-ethyl-2-oxo-N'-[2-oxo-1-[2-oxo-2-(2-phenylethylamino)ethyl]-3-pyridinyl]-5-(pyridine-3-carbonylamino)hexanediamide is CCNC(=O)C(=O)CC[C@H](NC(=O)c1cccnc1)C(=O)Nc1cccn(CC(=O)NCCc2ccccc2)c1=O.

What is the InChIKey of (5S)-N-ethyl-2-oxo-N'-[2-oxo-1-[2-oxo-2-(2-phenylethylamino)ethyl]-3-pyridinyl]-5-(pyridine-3-carbonylamino)hexanediamide?

The InChIKey is IOKKIDNGKNWXPS-QFIPXVFZSA-N. The full InChI is InChI=1S/C29H32N6O6/c1-2-31-28(40)24(36)13-12-22(33-26(38)21-10-6-15-30-18-21)27(39)34-23-11-7-17-35(29(23)41)19-25(37)32-16-14-20-8-4-3-5-9-20/h3-11,15,17-18,22H,2,12-14,16,19H2,1H3,(H,31,40)(H,32,37)(H,33,38)(H,34,39)/t22-/m0/s1.

What are the key properties of (5S)-N-ethyl-2-oxo-N'-[2-oxo-1-[2-oxo-2-(2-phenylethylamino)ethyl]-3-pyridinyl]-5-(pyridine-3-carbonylamino)hexanediamide?

(5S)-N-ethyl-2-oxo-N'-[2-oxo-1-[2-oxo-2-(2-phenylethylamino)ethyl]-3-pyridinyl]-5-(pyridine-3-carbonylamino)hexanediamide has a molecular weight of 560.61 g/mol, XLogP of 0.82, 14 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (5S)-N-ethyl-2-oxo-N'-[2-oxo-1-[2-oxo-2-(2-phenylethylamino)ethyl]-3-pyridinyl]-5-(pyridine-3-carbonylamino)hexanediamide is sourced from PubChem (CID 166455443), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).