3-[[(2S,4S,5S)-5-amino-6-[4-(5-fluoro-2-methylphenyl)-2,2-dimethyl-5-oxopiperazin-1-yl]-4-hydroxy-2-propan-2-ylhexanoyl]amino]-2,2-dimethylpropanoic acid;butanedioic acid

C31H49FN4O9 — CID 71659994

About 3-[[(2S,4S,5S)-5-amino-6-[4-(5-fluoro-2-methylphenyl)-2,2-dimethyl-5-oxopiperazin-1-yl]-4-hydroxy-2-propan-2-ylhexanoyl]amino]-2,2-dimethylpropanoic acid;butanedioic acid

3-[[(2S,4S,5S)-5-amino-6-[4-(5-fluoro-2-methylphenyl)-2,2-dimethyl-5-oxopiperazin-1-yl]-4-hydroxy-2-propan-2-ylhexanoyl]amino]-2,2-dimethylpropanoic acid;butanedioic acid (PubChem CID 71659994) has the molecular formula C31H49FN4O9 and a molecular weight of 640.75 g/mol. Its IUPAC name is 3-[[(2S,4S,5S)-5-amino-6-[4-(5-fluoro-2-methylphenyl)-2,2-dimethyl-5-oxopiperazin-1-yl]-4-hydroxy-2-propan-2-ylhexanoyl]amino]-2,2-dimethylpropanoic acid;butanedioic acid.

Molecular Properties

• Compound Name: 3-[[(2S,4S,5S)-5-amino-6-[4-(5-fluoro-2-methylphenyl)-2,2-dimethyl-5-oxopiperazin-1-yl]-4-hydroxy-2-propan-2-ylhexanoyl]amino]-2,2-dimethylpropanoic acid;butanedioic acid
• PubChem CID: 71659994
• Molecular Formula: C31H49FN4O9
• Molecular Weight: 640.75 g/mol
• Exact Mass: 640.35
• IUPAC Name: 3-[[(2S,4S,5S)-5-amino-6-[4-(5-fluoro-2-methylphenyl)-2,2-dimethyl-5-oxopiperazin-1-yl]-4-hydroxy-2-propan-2-ylhexanoyl]amino]-2,2-dimethylpropanoic acid;butanedioic acid
• SMILES: Cc1ccc(F)cc1N1CC(C)(C)N(C[C@H](N)[C@@H](O)CC(C(=O)NCC(C)(C)C(=O)O)C(C)C)CC1=O.O=C(O)CCC(=O)O
• InChI: InChI=1S/C27H43FN4O5.C4H6O4/c1-16(2)19(24(35)30-14-26(4,5)25(36)37)11-22(33)20(29)12-31-13-23(34)32(15-27(31,6)7)21-10-18(28)9-8-17(21)3;5-3(6)1-2-4(7)8/h8-10,16,19-20,22,33H,11-15,29H2,1-7H3,(H,30,35)(H,36,37);1-2H2,(H,5,6)(H,7,8)/t19?,20-,22-;/m0./s1
• InChIKey: MMXVRORPEQJQSG-BQNDDOPUSA-N
• XLogP: 2.07
• TPSA: 210.80 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 8
• Rotatable Bonds: 14
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	640.75
LogP ≤ 5	2.07
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 3-[[(2S,4S,5S)-5-amino-6-[4-(5-fluoro-2-methylphenyl)-2,2-dimethyl-5-oxopiperazin-1-yl]-4-hydroxy-2-propan-2-ylhexanoyl]amino]-2,2-dimethylpropanoic acid;butanedioic acid?

The IUPAC name of 3-[[(2S,4S,5S)-5-amino-6-[4-(5-fluoro-2-methylphenyl)-2,2-dimethyl-5-oxopiperazin-1-yl]-4-hydroxy-2-propan-2-ylhexanoyl]amino]-2,2-dimethylpropanoic acid;butanedioic acid (CID 71659994) is 3-[[(2S,4S,5S)-5-amino-6-[4-(5-fluoro-2-methylphenyl)-2,2-dimethyl-5-oxopiperazin-1-yl]-4-hydroxy-2-propan-2-ylhexanoyl]amino]-2,2-dimethylpropanoic acid;butanedioic acid.

What is the SMILES notation for 3-[[(2S,4S,5S)-5-amino-6-[4-(5-fluoro-2-methylphenyl)-2,2-dimethyl-5-oxopiperazin-1-yl]-4-hydroxy-2-propan-2-ylhexanoyl]amino]-2,2-dimethylpropanoic acid;butanedioic acid?

The canonical SMILES for 3-[[(2S,4S,5S)-5-amino-6-[4-(5-fluoro-2-methylphenyl)-2,2-dimethyl-5-oxopiperazin-1-yl]-4-hydroxy-2-propan-2-ylhexanoyl]amino]-2,2-dimethylpropanoic acid;butanedioic acid is Cc1ccc(F)cc1N1CC(C)(C)N(C[C@H](N)[C@@H](O)CC(C(=O)NCC(C)(C)C(=O)O)C(C)C)CC1=O.O=C(O)CCC(=O)O.

What is the InChIKey of 3-[[(2S,4S,5S)-5-amino-6-[4-(5-fluoro-2-methylphenyl)-2,2-dimethyl-5-oxopiperazin-1-yl]-4-hydroxy-2-propan-2-ylhexanoyl]amino]-2,2-dimethylpropanoic acid;butanedioic acid?

The InChIKey is MMXVRORPEQJQSG-BQNDDOPUSA-N. The full InChI is InChI=1S/C27H43FN4O5.C4H6O4/c1-16(2)19(24(35)30-14-26(4,5)25(36)37)11-22(33)20(29)12-31-13-23(34)32(15-27(31,6)7)21-10-18(28)9-8-17(21)3;5-3(6)1-2-4(7)8/h8-10,16,19-20,22,33H,11-15,29H2,1-7H3,(H,30,35)(H,36,37);1-2H2,(H,5,6)(H,7,8)/t19?,20-,22-;/m0./s1.

What are the key properties of 3-[[(2S,4S,5S)-5-amino-6-[4-(5-fluoro-2-methylphenyl)-2,2-dimethyl-5-oxopiperazin-1-yl]-4-hydroxy-2-propan-2-ylhexanoyl]amino]-2,2-dimethylpropanoic acid;butanedioic acid?

3-[[(2S,4S,5S)-5-amino-6-[4-(5-fluoro-2-methylphenyl)-2,2-dimethyl-5-oxopiperazin-1-yl]-4-hydroxy-2-propan-2-ylhexanoyl]amino]-2,2-dimethylpropanoic acid;butanedioic acid has a molecular weight of 640.75 g/mol, XLogP of 2.07, 14 rotatable bonds, 6 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[[(2S,4S,5S)-5-amino-6-[4-(5-fluoro-2-methylphenyl)-2,2-dimethyl-5-oxopiperazin-1-yl]-4-hydroxy-2-propan-2-ylhexanoyl]amino]-2,2-dimethylpropanoic acid;butanedioic acid is sourced from PubChem (CID 71659994), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).