methyl 1-[2-[[(2R)-2-[[(2R)-2-amino-3-phenylpropanoyl]amino]-4-fluoro-4-methylpentanoyl]amino]hexanoyl]piperidine-4-carboxylate

C28H43FN4O5 — CID 175739299

About methyl 1-[2-[[(2R)-2-[[(2R)-2-amino-3-phenylpropanoyl]amino]-4-fluoro-4-methylpentanoyl]amino]hexanoyl]piperidine-4-carboxylate

methyl 1-[2-[[(2R)-2-[[(2R)-2-amino-3-phenylpropanoyl]amino]-4-fluoro-4-methylpentanoyl]amino]hexanoyl]piperidine-4-carboxylate (PubChem CID 175739299) has the molecular formula C28H43FN4O5 and a molecular weight of 534.67 g/mol. Its IUPAC name is methyl 1-[2-[[(2R)-2-[[(2R)-2-amino-3-phenylpropanoyl]amino]-4-fluoro-4-methylpentanoyl]amino]hexanoyl]piperidine-4-carboxylate.

Molecular Properties

• Compound Name: methyl 1-[2-[[(2R)-2-[[(2R)-2-amino-3-phenylpropanoyl]amino]-4-fluoro-4-methylpentanoyl]amino]hexanoyl]piperidine-4-carboxylate
• PubChem CID: 175739299
• Molecular Formula: C28H43FN4O5
• Molecular Weight: 534.67 g/mol
• Exact Mass: 534.32
• IUPAC Name: methyl 1-[2-[[(2R)-2-[[(2R)-2-amino-3-phenylpropanoyl]amino]-4-fluoro-4-methylpentanoyl]amino]hexanoyl]piperidine-4-carboxylate
• SMILES: CCCCC(NC(=O)[C@@H](CC(C)(C)F)NC(=O)[C@H](N)Cc1ccccc1)C(=O)N1CCC(C(=O)OC)CC1
• InChI: InChI=1S/C28H43FN4O5/c1-5-6-12-22(26(36)33-15-13-20(14-16-33)27(37)38-4)31-25(35)23(18-28(2,3)29)32-24(34)21(30)17-19-10-8-7-9-11-19/h7-11,20-23H,5-6,12-18,30H2,1-4H3,(H,31,35)(H,32,34)/t21-,22?,23-/m1/s1
• InChIKey: NYOJJDDIRBJTKD-OJVMETQDSA-N
• XLogP: 2.27
• TPSA: 130.83 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 13
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	534.67
LogP ≤ 5	2.27
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of methyl 1-[2-[[(2R)-2-[[(2R)-2-amino-3-phenylpropanoyl]amino]-4-fluoro-4-methylpentanoyl]amino]hexanoyl]piperidine-4-carboxylate?

The IUPAC name of methyl 1-[2-[[(2R)-2-[[(2R)-2-amino-3-phenylpropanoyl]amino]-4-fluoro-4-methylpentanoyl]amino]hexanoyl]piperidine-4-carboxylate (CID 175739299) is methyl 1-[2-[[(2R)-2-[[(2R)-2-amino-3-phenylpropanoyl]amino]-4-fluoro-4-methylpentanoyl]amino]hexanoyl]piperidine-4-carboxylate.

What is the SMILES notation for methyl 1-[2-[[(2R)-2-[[(2R)-2-amino-3-phenylpropanoyl]amino]-4-fluoro-4-methylpentanoyl]amino]hexanoyl]piperidine-4-carboxylate?

The canonical SMILES for methyl 1-[2-[[(2R)-2-[[(2R)-2-amino-3-phenylpropanoyl]amino]-4-fluoro-4-methylpentanoyl]amino]hexanoyl]piperidine-4-carboxylate is CCCCC(NC(=O)[C@@H](CC(C)(C)F)NC(=O)[C@H](N)Cc1ccccc1)C(=O)N1CCC(C(=O)OC)CC1.

What is the InChIKey of methyl 1-[2-[[(2R)-2-[[(2R)-2-amino-3-phenylpropanoyl]amino]-4-fluoro-4-methylpentanoyl]amino]hexanoyl]piperidine-4-carboxylate?

The InChIKey is NYOJJDDIRBJTKD-OJVMETQDSA-N. The full InChI is InChI=1S/C28H43FN4O5/c1-5-6-12-22(26(36)33-15-13-20(14-16-33)27(37)38-4)31-25(35)23(18-28(2,3)29)32-24(34)21(30)17-19-10-8-7-9-11-19/h7-11,20-23H,5-6,12-18,30H2,1-4H3,(H,31,35)(H,32,34)/t21-,22?,23-/m1/s1.

What are the key properties of methyl 1-[2-[[(2R)-2-[[(2R)-2-amino-3-phenylpropanoyl]amino]-4-fluoro-4-methylpentanoyl]amino]hexanoyl]piperidine-4-carboxylate?

methyl 1-[2-[[(2R)-2-[[(2R)-2-amino-3-phenylpropanoyl]amino]-4-fluoro-4-methylpentanoyl]amino]hexanoyl]piperidine-4-carboxylate has a molecular weight of 534.67 g/mol, XLogP of 2.27, 13 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 1-[2-[[(2R)-2-[[(2R)-2-amino-3-phenylpropanoyl]amino]-4-fluoro-4-methylpentanoyl]amino]hexanoyl]piperidine-4-carboxylate is sourced from PubChem (CID 175739299), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).