(2S)-1-[(2S)-3-methyl-2-(2-methylpropanoylamino)butanoyl]-N-(1,2,3,4-tetrahydronaphthalen-1-yl)piperazine-2-carboxamide

C24H36N4O3 — CID 173139030

About (2S)-1-[(2S)-3-methyl-2-(2-methylpropanoylamino)butanoyl]-N-(1,2,3,4-tetrahydronaphthalen-1-yl)piperazine-2-carboxamide

(2S)-1-[(2S)-3-methyl-2-(2-methylpropanoylamino)butanoyl]-N-(1,2,3,4-tetrahydronaphthalen-1-yl)piperazine-2-carboxamide (PubChem CID 173139030) has the molecular formula C24H36N4O3 and a molecular weight of 428.58 g/mol. Its IUPAC name is (2S)-1-[(2S)-3-methyl-2-(2-methylpropanoylamino)butanoyl]-N-(1,2,3,4-tetrahydronaphthalen-1-yl)piperazine-2-carboxamide.

Molecular Properties

• Compound Name: (2S)-1-[(2S)-3-methyl-2-(2-methylpropanoylamino)butanoyl]-N-(1,2,3,4-tetrahydronaphthalen-1-yl)piperazine-2-carboxamide
• PubChem CID: 173139030
• Molecular Formula: C24H36N4O3
• Molecular Weight: 428.58 g/mol
• Exact Mass: 428.28
• IUPAC Name: (2S)-1-[(2S)-3-methyl-2-(2-methylpropanoylamino)butanoyl]-N-(1,2,3,4-tetrahydronaphthalen-1-yl)piperazine-2-carboxamide
• SMILES: CC(C)C(=O)N[C@H](C(=O)N1CCNC[C@H]1C(=O)NC1CCCc2ccccc21)C(C)C
• InChI: InChI=1S/C24H36N4O3/c1-15(2)21(27-22(29)16(3)4)24(31)28-13-12-25-14-20(28)23(30)26-19-11-7-9-17-8-5-6-10-18(17)19/h5-6,8,10,15-16,19-21,25H,7,9,11-14H2,1-4H3,(H,26,30)(H,27,29)/t19?,20-,21-/m0/s1
• InChIKey: KPGCOVOUJHAFPY-AKQSQHNNSA-N
• XLogP: 1.78
• TPSA: 90.54 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 4
• Rotatable Bonds: 6
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	428.58
LogP ≤ 5	1.78
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of (2S)-1-[(2S)-3-methyl-2-(2-methylpropanoylamino)butanoyl]-N-(1,2,3,4-tetrahydronaphthalen-1-yl)piperazine-2-carboxamide?

The IUPAC name of (2S)-1-[(2S)-3-methyl-2-(2-methylpropanoylamino)butanoyl]-N-(1,2,3,4-tetrahydronaphthalen-1-yl)piperazine-2-carboxamide (CID 173139030) is (2S)-1-[(2S)-3-methyl-2-(2-methylpropanoylamino)butanoyl]-N-(1,2,3,4-tetrahydronaphthalen-1-yl)piperazine-2-carboxamide.

What is the SMILES notation for (2S)-1-[(2S)-3-methyl-2-(2-methylpropanoylamino)butanoyl]-N-(1,2,3,4-tetrahydronaphthalen-1-yl)piperazine-2-carboxamide?

The canonical SMILES for (2S)-1-[(2S)-3-methyl-2-(2-methylpropanoylamino)butanoyl]-N-(1,2,3,4-tetrahydronaphthalen-1-yl)piperazine-2-carboxamide is CC(C)C(=O)N[C@H](C(=O)N1CCNC[C@H]1C(=O)NC1CCCc2ccccc21)C(C)C.

What is the InChIKey of (2S)-1-[(2S)-3-methyl-2-(2-methylpropanoylamino)butanoyl]-N-(1,2,3,4-tetrahydronaphthalen-1-yl)piperazine-2-carboxamide?

The InChIKey is KPGCOVOUJHAFPY-AKQSQHNNSA-N. The full InChI is InChI=1S/C24H36N4O3/c1-15(2)21(27-22(29)16(3)4)24(31)28-13-12-25-14-20(28)23(30)26-19-11-7-9-17-8-5-6-10-18(17)19/h5-6,8,10,15-16,19-21,25H,7,9,11-14H2,1-4H3,(H,26,30)(H,27,29)/t19?,20-,21-/m0/s1.

What are the key properties of (2S)-1-[(2S)-3-methyl-2-(2-methylpropanoylamino)butanoyl]-N-(1,2,3,4-tetrahydronaphthalen-1-yl)piperazine-2-carboxamide?

(2S)-1-[(2S)-3-methyl-2-(2-methylpropanoylamino)butanoyl]-N-(1,2,3,4-tetrahydronaphthalen-1-yl)piperazine-2-carboxamide has a molecular weight of 428.58 g/mol, XLogP of 1.78, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-1-[(2S)-3-methyl-2-(2-methylpropanoylamino)butanoyl]-N-(1,2,3,4-tetrahydronaphthalen-1-yl)piperazine-2-carboxamide is sourced from PubChem (CID 173139030), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).