[2-[[(1S)-1-(1-adamantyl)ethyl]amino]-2-oxoethyl] (2S)-2-[[3-(diethylsulfamoyl)benzoyl]amino]-3-methylbutanoate

C30H45N3O6S — CID 98398450

About [2-[[(1S)-1-(1-adamantyl)ethyl]amino]-2-oxoethyl] (2S)-2-[[3-(diethylsulfamoyl)benzoyl]amino]-3-methylbutanoate

[2-[[(1S)-1-(1-adamantyl)ethyl]amino]-2-oxoethyl] (2S)-2-[[3-(diethylsulfamoyl)benzoyl]amino]-3-methylbutanoate (PubChem CID 98398450) has the molecular formula C30H45N3O6S and a molecular weight of 575.77 g/mol. Its IUPAC name is [2-[[(1S)-1-(1-adamantyl)ethyl]amino]-2-oxoethyl] (2S)-2-[[3-(diethylsulfamoyl)benzoyl]amino]-3-methylbutanoate.

Molecular Properties

• Compound Name: [2-[[(1S)-1-(1-adamantyl)ethyl]amino]-2-oxoethyl] (2S)-2-[[3-(diethylsulfamoyl)benzoyl]amino]-3-methylbutanoate
• PubChem CID: 98398450
• Molecular Formula: C30H45N3O6S
• Molecular Weight: 575.77 g/mol
• Exact Mass: 575.30
• IUPAC Name: [2-[[(1S)-1-(1-adamantyl)ethyl]amino]-2-oxoethyl] (2S)-2-[[3-(diethylsulfamoyl)benzoyl]amino]-3-methylbutanoate
• SMILES: CCN(CC)S(=O)(=O)c1cccc(C(=O)N[C@H](C(=O)OCC(=O)N[C@@H](C)C23CC4CC(CC(C4)C2)C3)C(C)C)c1
• InChI: InChI=1S/C30H45N3O6S/c1-6-33(7-2)40(37,38)25-10-8-9-24(14-25)28(35)32-27(19(3)4)29(36)39-18-26(34)31-20(5)30-15-21-11-22(16-30)13-23(12-21)17-30/h8-10,14,19-23,27H,6-7,11-13,15-18H2,1-5H3,(H,31,34)(H,32,35)/t20-,21?,22?,23?,27-,30?/m0/s1
• InChIKey: ZIBDFWVUBGEZNE-PZOFUCEBSA-N
• XLogP: 3.74
• TPSA: 121.88 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 12
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	575.77
LogP ≤ 5	3.74
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of [2-[[(1S)-1-(1-adamantyl)ethyl]amino]-2-oxoethyl] (2S)-2-[[3-(diethylsulfamoyl)benzoyl]amino]-3-methylbutanoate?

The IUPAC name of [2-[[(1S)-1-(1-adamantyl)ethyl]amino]-2-oxoethyl] (2S)-2-[[3-(diethylsulfamoyl)benzoyl]amino]-3-methylbutanoate (CID 98398450) is [2-[[(1S)-1-(1-adamantyl)ethyl]amino]-2-oxoethyl] (2S)-2-[[3-(diethylsulfamoyl)benzoyl]amino]-3-methylbutanoate.

What is the SMILES notation for [2-[[(1S)-1-(1-adamantyl)ethyl]amino]-2-oxoethyl] (2S)-2-[[3-(diethylsulfamoyl)benzoyl]amino]-3-methylbutanoate?

The canonical SMILES for [2-[[(1S)-1-(1-adamantyl)ethyl]amino]-2-oxoethyl] (2S)-2-[[3-(diethylsulfamoyl)benzoyl]amino]-3-methylbutanoate is CCN(CC)S(=O)(=O)c1cccc(C(=O)N[C@H](C(=O)OCC(=O)N[C@@H](C)C23CC4CC(CC(C4)C2)C3)C(C)C)c1.

What is the InChIKey of [2-[[(1S)-1-(1-adamantyl)ethyl]amino]-2-oxoethyl] (2S)-2-[[3-(diethylsulfamoyl)benzoyl]amino]-3-methylbutanoate?

The InChIKey is ZIBDFWVUBGEZNE-PZOFUCEBSA-N. The full InChI is InChI=1S/C30H45N3O6S/c1-6-33(7-2)40(37,38)25-10-8-9-24(14-25)28(35)32-27(19(3)4)29(36)39-18-26(34)31-20(5)30-15-21-11-22(16-30)13-23(12-21)17-30/h8-10,14,19-23,27H,6-7,11-13,15-18H2,1-5H3,(H,31,34)(H,32,35)/t20-,21?,22?,23?,27-,30?/m0/s1.

What are the key properties of [2-[[(1S)-1-(1-adamantyl)ethyl]amino]-2-oxoethyl] (2S)-2-[[3-(diethylsulfamoyl)benzoyl]amino]-3-methylbutanoate?

[2-[[(1S)-1-(1-adamantyl)ethyl]amino]-2-oxoethyl] (2S)-2-[[3-(diethylsulfamoyl)benzoyl]amino]-3-methylbutanoate has a molecular weight of 575.77 g/mol, XLogP of 3.74, 12 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for [2-[[(1S)-1-(1-adamantyl)ethyl]amino]-2-oxoethyl] (2S)-2-[[3-(diethylsulfamoyl)benzoyl]amino]-3-methylbutanoate is sourced from PubChem (CID 98398450), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).