[(2S)-1-[(2S)-3-methyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]-4-[[4-(trifluoromethyl)phenyl]methyl]piperazin-2-yl] N-(1,2,3,4-tetrahydronaphthalen-1-yl)carbamate

C32H42F3N5O4 — CID 68803769

About [(2S)-1-[(2S)-3-methyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]-4-[[4-(trifluoromethyl)phenyl]methyl]piperazin-2-yl] N-(1,2,3,4-tetrahydronaphthalen-1-yl)carbamate

[(2S)-1-[(2S)-3-methyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]-4-[[4-(trifluoromethyl)phenyl]methyl]piperazin-2-yl] N-(1,2,3,4-tetrahydronaphthalen-1-yl)carbamate (PubChem CID 68803769) has the molecular formula C32H42F3N5O4 and a molecular weight of 617.71 g/mol. Its IUPAC name is [(2S)-1-[(2S)-3-methyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]-4-[[4-(trifluoromethyl)phenyl]methyl]piperazin-2-yl] N-(1,2,3,4-tetrahydronaphthalen-1-yl)carbamate.

Molecular Properties

• Compound Name: [(2S)-1-[(2S)-3-methyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]-4-[[4-(trifluoromethyl)phenyl]methyl]piperazin-2-yl] N-(1,2,3,4-tetrahydronaphthalen-1-yl)carbamate
• PubChem CID: 68803769
• Molecular Formula: C32H42F3N5O4
• Molecular Weight: 617.71 g/mol
• Exact Mass: 617.32
• IUPAC Name: [(2S)-1-[(2S)-3-methyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]-4-[[4-(trifluoromethyl)phenyl]methyl]piperazin-2-yl] N-(1,2,3,4-tetrahydronaphthalen-1-yl)carbamate
• SMILES: CN[C@@H](C)C(=O)N[C@H](C(=O)N1CCN(Cc2ccc(C(F)(F)F)cc2)C[C@@H]1OC(=O)NC1CCCc2ccccc21)C(C)C
• InChI: InChI=1S/C32H42F3N5O4/c1-20(2)28(38-29(41)21(3)36-4)30(42)40-17-16-39(18-22-12-14-24(15-13-22)32(33,34)35)19-27(40)44-31(43)37-26-11-7-9-23-8-5-6-10-25(23)26/h5-6,8,10,12-15,20-21,26-28,36H,7,9,11,16-19H2,1-4H3,(H,37,43)(H,38,41)/t21-,26?,27-,28-/m0/s1
• InChIKey: WQGMIFBAUOOEQY-RGAIWYNQSA-N
• XLogP: 4.23
• TPSA: 103.01 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	617.71
LogP ≤ 5	4.23
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of [(2S)-1-[(2S)-3-methyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]-4-[[4-(trifluoromethyl)phenyl]methyl]piperazin-2-yl] N-(1,2,3,4-tetrahydronaphthalen-1-yl)carbamate?

The IUPAC name of [(2S)-1-[(2S)-3-methyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]-4-[[4-(trifluoromethyl)phenyl]methyl]piperazin-2-yl] N-(1,2,3,4-tetrahydronaphthalen-1-yl)carbamate (CID 68803769) is [(2S)-1-[(2S)-3-methyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]-4-[[4-(trifluoromethyl)phenyl]methyl]piperazin-2-yl] N-(1,2,3,4-tetrahydronaphthalen-1-yl)carbamate.

What is the SMILES notation for [(2S)-1-[(2S)-3-methyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]-4-[[4-(trifluoromethyl)phenyl]methyl]piperazin-2-yl] N-(1,2,3,4-tetrahydronaphthalen-1-yl)carbamate?

The canonical SMILES for [(2S)-1-[(2S)-3-methyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]-4-[[4-(trifluoromethyl)phenyl]methyl]piperazin-2-yl] N-(1,2,3,4-tetrahydronaphthalen-1-yl)carbamate is CN[C@@H](C)C(=O)N[C@H](C(=O)N1CCN(Cc2ccc(C(F)(F)F)cc2)C[C@@H]1OC(=O)NC1CCCc2ccccc21)C(C)C.

What is the InChIKey of [(2S)-1-[(2S)-3-methyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]-4-[[4-(trifluoromethyl)phenyl]methyl]piperazin-2-yl] N-(1,2,3,4-tetrahydronaphthalen-1-yl)carbamate?

The InChIKey is WQGMIFBAUOOEQY-RGAIWYNQSA-N. The full InChI is InChI=1S/C32H42F3N5O4/c1-20(2)28(38-29(41)21(3)36-4)30(42)40-17-16-39(18-22-12-14-24(15-13-22)32(33,34)35)19-27(40)44-31(43)37-26-11-7-9-23-8-5-6-10-25(23)26/h5-6,8,10,12-15,20-21,26-28,36H,7,9,11,16-19H2,1-4H3,(H,37,43)(H,38,41)/t21-,26?,27-,28-/m0/s1.

What are the key properties of [(2S)-1-[(2S)-3-methyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]-4-[[4-(trifluoromethyl)phenyl]methyl]piperazin-2-yl] N-(1,2,3,4-tetrahydronaphthalen-1-yl)carbamate?

[(2S)-1-[(2S)-3-methyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]-4-[[4-(trifluoromethyl)phenyl]methyl]piperazin-2-yl] N-(1,2,3,4-tetrahydronaphthalen-1-yl)carbamate has a molecular weight of 617.71 g/mol, XLogP of 4.23, 9 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for [(2S)-1-[(2S)-3-methyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]-4-[[4-(trifluoromethyl)phenyl]methyl]piperazin-2-yl] N-(1,2,3,4-tetrahydronaphthalen-1-yl)carbamate is sourced from PubChem (CID 68803769), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).