(2S)-N-[1-[2-(2-adamantylamino)-2-oxoethyl]-2-oxo-3-pyridinyl]-5-hydroxy-N'-methyl-2-[(3-methyl-1H-indole-2-carbonyl)amino]hexanediamide

C34H42N6O6 — CID 167286101

About (2S)-N-[1-[2-(2-adamantylamino)-2-oxoethyl]-2-oxo-3-pyridinyl]-5-hydroxy-N'-methyl-2-[(3-methyl-1H-indole-2-carbonyl)amino]hexanediamide

(2S)-N-[1-[2-(2-adamantylamino)-2-oxoethyl]-2-oxo-3-pyridinyl]-5-hydroxy-N'-methyl-2-[(3-methyl-1H-indole-2-carbonyl)amino]hexanediamide (PubChem CID 167286101) has the molecular formula C34H42N6O6 and a molecular weight of 630.75 g/mol. Its IUPAC name is (2S)-N-[1-[2-(2-adamantylamino)-2-oxoethyl]-2-oxo-3-pyridinyl]-5-hydroxy-N'-methyl-2-[(3-methyl-1H-indole-2-carbonyl)amino]hexanediamide.

Molecular Properties

• Compound Name: (2S)-N-[1-[2-(2-adamantylamino)-2-oxoethyl]-2-oxo-3-pyridinyl]-5-hydroxy-N'-methyl-2-[(3-methyl-1H-indole-2-carbonyl)amino]hexanediamide
• PubChem CID: 167286101
• Molecular Formula: C34H42N6O6
• Molecular Weight: 630.75 g/mol
• Exact Mass: 630.32
• IUPAC Name: (2S)-N-[1-[2-(2-adamantylamino)-2-oxoethyl]-2-oxo-3-pyridinyl]-5-hydroxy-N'-methyl-2-[(3-methyl-1H-indole-2-carbonyl)amino]hexanediamide
• SMILES: CNC(=O)C(O)CC[C@H](NC(=O)c1[nH]c2ccccc2c1C)C(=O)Nc1cccn(CC(=O)NC2C3CC4CC(C3)CC2C4)c1=O
• InChI: InChI=1S/C34H42N6O6/c1-18-23-6-3-4-7-24(23)36-29(18)33(45)37-25(9-10-27(41)32(44)35-2)31(43)38-26-8-5-11-40(34(26)46)17-28(42)39-30-21-13-19-12-20(15-21)16-22(30)14-19/h3-8,11,19-22,25,27,30,36,41H,9-10,12-17H2,1-2H3,(H,35,44)(H,37,45)(H,38,43)(H,39,42)/t19?,20?,21?,22?,25-,27?,30?/m0/s1
• InChIKey: XWXJFTPMJXLOFE-SZZAFADVSA-N
• XLogP: 2.20
• TPSA: 174.42 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 7
• Rotatable Bonds: 11
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	630.75
LogP ≤ 5	2.20
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'indol_3yl_alk(461)', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2S)-N-[1-[2-(2-adamantylamino)-2-oxoethyl]-2-oxo-3-pyridinyl]-5-hydroxy-N'-methyl-2-[(3-methyl-1H-indole-2-carbonyl)amino]hexanediamide?

The IUPAC name of (2S)-N-[1-[2-(2-adamantylamino)-2-oxoethyl]-2-oxo-3-pyridinyl]-5-hydroxy-N'-methyl-2-[(3-methyl-1H-indole-2-carbonyl)amino]hexanediamide (CID 167286101) is (2S)-N-[1-[2-(2-adamantylamino)-2-oxoethyl]-2-oxo-3-pyridinyl]-5-hydroxy-N'-methyl-2-[(3-methyl-1H-indole-2-carbonyl)amino]hexanediamide.

What is the SMILES notation for (2S)-N-[1-[2-(2-adamantylamino)-2-oxoethyl]-2-oxo-3-pyridinyl]-5-hydroxy-N'-methyl-2-[(3-methyl-1H-indole-2-carbonyl)amino]hexanediamide?

The canonical SMILES for (2S)-N-[1-[2-(2-adamantylamino)-2-oxoethyl]-2-oxo-3-pyridinyl]-5-hydroxy-N'-methyl-2-[(3-methyl-1H-indole-2-carbonyl)amino]hexanediamide is CNC(=O)C(O)CC[C@H](NC(=O)c1[nH]c2ccccc2c1C)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]-5-hydroxy-N'-methyl-2-[(3-methyl-1H-indole-2-carbonyl)amino]hexanediamide?

The InChIKey is XWXJFTPMJXLOFE-SZZAFADVSA-N. The full InChI is InChI=1S/C34H42N6O6/c1-18-23-6-3-4-7-24(23)36-29(18)33(45)37-25(9-10-27(41)32(44)35-2)31(43)38-26-8-5-11-40(34(26)46)17-28(42)39-30-21-13-19-12-20(15-21)16-22(30)14-19/h3-8,11,19-22,25,27,30,36,41H,9-10,12-17H2,1-2H3,(H,35,44)(H,37,45)(H,38,43)(H,39,42)/t19?,20?,21?,22?,25-,27?,30?/m0/s1.

What are the key properties of (2S)-N-[1-[2-(2-adamantylamino)-2-oxoethyl]-2-oxo-3-pyridinyl]-5-hydroxy-N'-methyl-2-[(3-methyl-1H-indole-2-carbonyl)amino]hexanediamide?

(2S)-N-[1-[2-(2-adamantylamino)-2-oxoethyl]-2-oxo-3-pyridinyl]-5-hydroxy-N'-methyl-2-[(3-methyl-1H-indole-2-carbonyl)amino]hexanediamide has a molecular weight of 630.75 g/mol, XLogP of 2.20, 11 rotatable bonds, 6 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]-5-hydroxy-N'-methyl-2-[(3-methyl-1H-indole-2-carbonyl)amino]hexanediamide is sourced from PubChem (CID 167286101), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).