(2S)-N-[(1S)-1-[3-(1-adamantylmethyl)-1,2,4-oxadiazol-5-yl]-2-(1H-indol-3-yl)ethyl]-2-amino-3-(4-hydroxy-2,6-dimethylphenyl)propanamide

C34H41N5O3 — CID 138688928

About (2S)-N-[(1S)-1-[3-(1-adamantylmethyl)-1,2,4-oxadiazol-5-yl]-2-(1H-indol-3-yl)ethyl]-2-amino-3-(4-hydroxy-2,6-dimethylphenyl)propanamide

(2S)-N-[(1S)-1-[3-(1-adamantylmethyl)-1,2,4-oxadiazol-5-yl]-2-(1H-indol-3-yl)ethyl]-2-amino-3-(4-hydroxy-2,6-dimethylphenyl)propanamide (PubChem CID 138688928) has the molecular formula C34H41N5O3 and a molecular weight of 567.73 g/mol. Its IUPAC name is (2S)-N-[(1S)-1-[3-(1-adamantylmethyl)-1,2,4-oxadiazol-5-yl]-2-(1H-indol-3-yl)ethyl]-2-amino-3-(4-hydroxy-2,6-dimethylphenyl)propanamide.

Molecular Properties

• Compound Name: (2S)-N-[(1S)-1-[3-(1-adamantylmethyl)-1,2,4-oxadiazol-5-yl]-2-(1H-indol-3-yl)ethyl]-2-amino-3-(4-hydroxy-2,6-dimethylphenyl)propanamide
• PubChem CID: 138688928
• Molecular Formula: C34H41N5O3
• Molecular Weight: 567.73 g/mol
• Exact Mass: 567.32
• IUPAC Name: (2S)-N-[(1S)-1-[3-(1-adamantylmethyl)-1,2,4-oxadiazol-5-yl]-2-(1H-indol-3-yl)ethyl]-2-amino-3-(4-hydroxy-2,6-dimethylphenyl)propanamide
• SMILES: Cc1cc(O)cc(C)c1C[C@H](N)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)c1nc(CC23CC4CC(CC(C4)C2)C3)no1
• InChI: InChI=1S/C34H41N5O3/c1-19-7-25(40)8-20(2)27(19)13-28(35)32(41)37-30(12-24-18-36-29-6-4-3-5-26(24)29)33-38-31(39-42-33)17-34-14-21-9-22(15-34)11-23(10-21)16-34/h3-8,18,21-23,28,30,36,40H,9-17,35H2,1-2H3,(H,37,41)/t21?,22?,23?,28-,30-,34?/m0/s1
• InChIKey: JEDWXFVJMUPBQU-DAZTTXMMSA-N
• XLogP: 5.60
• TPSA: 130.06 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	567.73
LogP ≤ 5	5.60
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of (2S)-N-[(1S)-1-[3-(1-adamantylmethyl)-1,2,4-oxadiazol-5-yl]-2-(1H-indol-3-yl)ethyl]-2-amino-3-(4-hydroxy-2,6-dimethylphenyl)propanamide?

The IUPAC name of (2S)-N-[(1S)-1-[3-(1-adamantylmethyl)-1,2,4-oxadiazol-5-yl]-2-(1H-indol-3-yl)ethyl]-2-amino-3-(4-hydroxy-2,6-dimethylphenyl)propanamide (CID 138688928) is (2S)-N-[(1S)-1-[3-(1-adamantylmethyl)-1,2,4-oxadiazol-5-yl]-2-(1H-indol-3-yl)ethyl]-2-amino-3-(4-hydroxy-2,6-dimethylphenyl)propanamide.

What is the SMILES notation for (2S)-N-[(1S)-1-[3-(1-adamantylmethyl)-1,2,4-oxadiazol-5-yl]-2-(1H-indol-3-yl)ethyl]-2-amino-3-(4-hydroxy-2,6-dimethylphenyl)propanamide?

The canonical SMILES for (2S)-N-[(1S)-1-[3-(1-adamantylmethyl)-1,2,4-oxadiazol-5-yl]-2-(1H-indol-3-yl)ethyl]-2-amino-3-(4-hydroxy-2,6-dimethylphenyl)propanamide is Cc1cc(O)cc(C)c1C[C@H](N)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)c1nc(CC23CC4CC(CC(C4)C2)C3)no1.

What is the InChIKey of (2S)-N-[(1S)-1-[3-(1-adamantylmethyl)-1,2,4-oxadiazol-5-yl]-2-(1H-indol-3-yl)ethyl]-2-amino-3-(4-hydroxy-2,6-dimethylphenyl)propanamide?

The InChIKey is JEDWXFVJMUPBQU-DAZTTXMMSA-N. The full InChI is InChI=1S/C34H41N5O3/c1-19-7-25(40)8-20(2)27(19)13-28(35)32(41)37-30(12-24-18-36-29-6-4-3-5-26(24)29)33-38-31(39-42-33)17-34-14-21-9-22(15-34)11-23(10-21)16-34/h3-8,18,21-23,28,30,36,40H,9-17,35H2,1-2H3,(H,37,41)/t21?,22?,23?,28-,30-,34?/m0/s1.

What are the key properties of (2S)-N-[(1S)-1-[3-(1-adamantylmethyl)-1,2,4-oxadiazol-5-yl]-2-(1H-indol-3-yl)ethyl]-2-amino-3-(4-hydroxy-2,6-dimethylphenyl)propanamide?

(2S)-N-[(1S)-1-[3-(1-adamantylmethyl)-1,2,4-oxadiazol-5-yl]-2-(1H-indol-3-yl)ethyl]-2-amino-3-(4-hydroxy-2,6-dimethylphenyl)propanamide has a molecular weight of 567.73 g/mol, XLogP of 5.60, 9 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-N-[(1S)-1-[3-(1-adamantylmethyl)-1,2,4-oxadiazol-5-yl]-2-(1H-indol-3-yl)ethyl]-2-amino-3-(4-hydroxy-2,6-dimethylphenyl)propanamide is sourced from PubChem (CID 138688928), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).