(2S)-N-[1-[2-(2-adamantylamino)-2-oxoethyl]-2-oxo-3-pyridinyl]-N'-ethyl-2-(1H-indole-3-carbonylamino)-5-oxohexanediamide

C34H40N6O6 — CID 166455337

About (2S)-N-[1-[2-(2-adamantylamino)-2-oxoethyl]-2-oxo-3-pyridinyl]-N'-ethyl-2-(1H-indole-3-carbonylamino)-5-oxohexanediamide

(2S)-N-[1-[2-(2-adamantylamino)-2-oxoethyl]-2-oxo-3-pyridinyl]-N'-ethyl-2-(1H-indole-3-carbonylamino)-5-oxohexanediamide (PubChem CID 166455337) has the molecular formula C34H40N6O6 and a molecular weight of 628.73 g/mol. Its IUPAC name is (2S)-N-[1-[2-(2-adamantylamino)-2-oxoethyl]-2-oxo-3-pyridinyl]-N'-ethyl-2-(1H-indole-3-carbonylamino)-5-oxohexanediamide.

Molecular Properties

• Compound Name: (2S)-N-[1-[2-(2-adamantylamino)-2-oxoethyl]-2-oxo-3-pyridinyl]-N'-ethyl-2-(1H-indole-3-carbonylamino)-5-oxohexanediamide
• PubChem CID: 166455337
• Molecular Formula: C34H40N6O6
• Molecular Weight: 628.73 g/mol
• Exact Mass: 628.30
• IUPAC Name: (2S)-N-[1-[2-(2-adamantylamino)-2-oxoethyl]-2-oxo-3-pyridinyl]-N'-ethyl-2-(1H-indole-3-carbonylamino)-5-oxohexanediamide
• SMILES: CCNC(=O)C(=O)CC[C@H](NC(=O)c1c[nH]c2ccccc12)C(=O)Nc1cccn(CC(=O)NC2C3CC4CC(C3)CC2C4)c1=O
• InChI: InChI=1S/C34H40N6O6/c1-2-35-33(45)28(41)10-9-26(37-31(43)24-17-36-25-7-4-3-6-23(24)25)32(44)38-27-8-5-11-40(34(27)46)18-29(42)39-30-21-13-19-12-20(15-21)16-22(30)14-19/h3-8,11,17,19-22,26,30,36H,2,9-10,12-16,18H2,1H3,(H,35,45)(H,37,43)(H,38,44)(H,39,42)/t19?,20?,21?,22?,26-,30?/m0/s1
• InChIKey: RSCLADDLONMGMJ-UHVHUWOKSA-N
• XLogP: 2.49
• TPSA: 171.26 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 7
• Rotatable Bonds: 12
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	628.73
LogP ≤ 5	2.49
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (2S)-N-[1-[2-(2-adamantylamino)-2-oxoethyl]-2-oxo-3-pyridinyl]-N'-ethyl-2-(1H-indole-3-carbonylamino)-5-oxohexanediamide?

The IUPAC name of (2S)-N-[1-[2-(2-adamantylamino)-2-oxoethyl]-2-oxo-3-pyridinyl]-N'-ethyl-2-(1H-indole-3-carbonylamino)-5-oxohexanediamide (CID 166455337) is (2S)-N-[1-[2-(2-adamantylamino)-2-oxoethyl]-2-oxo-3-pyridinyl]-N'-ethyl-2-(1H-indole-3-carbonylamino)-5-oxohexanediamide.

What is the SMILES notation for (2S)-N-[1-[2-(2-adamantylamino)-2-oxoethyl]-2-oxo-3-pyridinyl]-N'-ethyl-2-(1H-indole-3-carbonylamino)-5-oxohexanediamide?

The canonical SMILES for (2S)-N-[1-[2-(2-adamantylamino)-2-oxoethyl]-2-oxo-3-pyridinyl]-N'-ethyl-2-(1H-indole-3-carbonylamino)-5-oxohexanediamide is CCNC(=O)C(=O)CC[C@H](NC(=O)c1c[nH]c2ccccc12)C(=O)Nc1cccn(CC(=O)NC2C3CC4CC(C3)CC2C4)c1=O.

What is the InChIKey of (2S)-N-[1-[2-(2-adamantylamino)-2-oxoethyl]-2-oxo-3-pyridinyl]-N'-ethyl-2-(1H-indole-3-carbonylamino)-5-oxohexanediamide?

The InChIKey is RSCLADDLONMGMJ-UHVHUWOKSA-N. The full InChI is InChI=1S/C34H40N6O6/c1-2-35-33(45)28(41)10-9-26(37-31(43)24-17-36-25-7-4-3-6-23(24)25)32(44)38-27-8-5-11-40(34(27)46)18-29(42)39-30-21-13-19-12-20(15-21)16-22(30)14-19/h3-8,11,17,19-22,26,30,36H,2,9-10,12-16,18H2,1H3,(H,35,45)(H,37,43)(H,38,44)(H,39,42)/t19?,20?,21?,22?,26-,30?/m0/s1.

What are the key properties of (2S)-N-[1-[2-(2-adamantylamino)-2-oxoethyl]-2-oxo-3-pyridinyl]-N'-ethyl-2-(1H-indole-3-carbonylamino)-5-oxohexanediamide?

(2S)-N-[1-[2-(2-adamantylamino)-2-oxoethyl]-2-oxo-3-pyridinyl]-N'-ethyl-2-(1H-indole-3-carbonylamino)-5-oxohexanediamide has a molecular weight of 628.73 g/mol, XLogP of 2.49, 12 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-N-[1-[2-(2-adamantylamino)-2-oxoethyl]-2-oxo-3-pyridinyl]-N'-ethyl-2-(1H-indole-3-carbonylamino)-5-oxohexanediamide is sourced from PubChem (CID 166455337), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).