(4-fluorophenyl) (3S)-4-[(2S)-3-methyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]-3-(1,2,3,4-tetrahydronaphthalen-1-ylcarbamoyl)piperazine-1-carboxylate

C31H40FN5O5 — CID 68798631

About (4-fluorophenyl) (3S)-4-[(2S)-3-methyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]-3-(1,2,3,4-tetrahydronaphthalen-1-ylcarbamoyl)piperazine-1-carboxylate

(4-fluorophenyl) (3S)-4-[(2S)-3-methyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]-3-(1,2,3,4-tetrahydronaphthalen-1-ylcarbamoyl)piperazine-1-carboxylate (PubChem CID 68798631) has the molecular formula C31H40FN5O5 and a molecular weight of 581.69 g/mol. Its IUPAC name is (4-fluorophenyl) (3S)-4-[(2S)-3-methyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]-3-(1,2,3,4-tetrahydronaphthalen-1-ylcarbamoyl)piperazine-1-carboxylate.

Molecular Properties

• Compound Name: (4-fluorophenyl) (3S)-4-[(2S)-3-methyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]-3-(1,2,3,4-tetrahydronaphthalen-1-ylcarbamoyl)piperazine-1-carboxylate
• PubChem CID: 68798631
• Molecular Formula: C31H40FN5O5
• Molecular Weight: 581.69 g/mol
• Exact Mass: 581.30
• IUPAC Name: (4-fluorophenyl) (3S)-4-[(2S)-3-methyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]-3-(1,2,3,4-tetrahydronaphthalen-1-ylcarbamoyl)piperazine-1-carboxylate
• SMILES: CN[C@@H](C)C(=O)N[C@H](C(=O)N1CCN(C(=O)Oc2ccc(F)cc2)C[C@H]1C(=O)NC1CCCc2ccccc21)C(C)C
• InChI: InChI=1S/C31H40FN5O5/c1-19(2)27(35-28(38)20(3)33-4)30(40)37-17-16-36(31(41)42-23-14-12-22(32)13-15-23)18-26(37)29(39)34-25-11-7-9-21-8-5-6-10-24(21)25/h5-6,8,10,12-15,19-20,25-27,33H,7,9,11,16-18H2,1-4H3,(H,34,39)(H,35,38)/t20-,25?,26-,27-/m0/s1
• InChIKey: URAJVWADPBEECH-OZDSKXETSA-N
• XLogP: 2.78
• TPSA: 120.08 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	581.69
LogP ≤ 5	2.78
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of (4-fluorophenyl) (3S)-4-[(2S)-3-methyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]-3-(1,2,3,4-tetrahydronaphthalen-1-ylcarbamoyl)piperazine-1-carboxylate?

The IUPAC name of (4-fluorophenyl) (3S)-4-[(2S)-3-methyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]-3-(1,2,3,4-tetrahydronaphthalen-1-ylcarbamoyl)piperazine-1-carboxylate (CID 68798631) is (4-fluorophenyl) (3S)-4-[(2S)-3-methyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]-3-(1,2,3,4-tetrahydronaphthalen-1-ylcarbamoyl)piperazine-1-carboxylate.

What is the SMILES notation for (4-fluorophenyl) (3S)-4-[(2S)-3-methyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]-3-(1,2,3,4-tetrahydronaphthalen-1-ylcarbamoyl)piperazine-1-carboxylate?

The canonical SMILES for (4-fluorophenyl) (3S)-4-[(2S)-3-methyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]-3-(1,2,3,4-tetrahydronaphthalen-1-ylcarbamoyl)piperazine-1-carboxylate is CN[C@@H](C)C(=O)N[C@H](C(=O)N1CCN(C(=O)Oc2ccc(F)cc2)C[C@H]1C(=O)NC1CCCc2ccccc21)C(C)C.

What is the InChIKey of (4-fluorophenyl) (3S)-4-[(2S)-3-methyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]-3-(1,2,3,4-tetrahydronaphthalen-1-ylcarbamoyl)piperazine-1-carboxylate?

The InChIKey is URAJVWADPBEECH-OZDSKXETSA-N. The full InChI is InChI=1S/C31H40FN5O5/c1-19(2)27(35-28(38)20(3)33-4)30(40)37-17-16-36(31(41)42-23-14-12-22(32)13-15-23)18-26(37)29(39)34-25-11-7-9-21-8-5-6-10-24(21)25/h5-6,8,10,12-15,19-20,25-27,33H,7,9,11,16-18H2,1-4H3,(H,34,39)(H,35,38)/t20-,25?,26-,27-/m0/s1.

What are the key properties of (4-fluorophenyl) (3S)-4-[(2S)-3-methyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]-3-(1,2,3,4-tetrahydronaphthalen-1-ylcarbamoyl)piperazine-1-carboxylate?

(4-fluorophenyl) (3S)-4-[(2S)-3-methyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]-3-(1,2,3,4-tetrahydronaphthalen-1-ylcarbamoyl)piperazine-1-carboxylate has a molecular weight of 581.69 g/mol, XLogP of 2.78, 8 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (4-fluorophenyl) (3S)-4-[(2S)-3-methyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]-3-(1,2,3,4-tetrahydronaphthalen-1-ylcarbamoyl)piperazine-1-carboxylate is sourced from PubChem (CID 68798631), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).