methyl 4-amino-1-[(2R)-6-amino-2-[[(2R)-2-[[(2R)-2-[[(2R)-2-amino-3-(4-fluorophenyl)propanoyl]amino]-3-phenylpropanoyl]amino]-4-methylpentanoyl]amino]hexanoyl]piperidine-4-carboxylate

C37H54FN7O6 — CID 155783281

About methyl 4-amino-1-[(2R)-6-amino-2-[[(2R)-2-[[(2R)-2-[[(2R)-2-amino-3-(4-fluorophenyl)propanoyl]amino]-3-phenylpropanoyl]amino]-4-methylpentanoyl]amino]hexanoyl]piperidine-4-carboxylate

methyl 4-amino-1-[(2R)-6-amino-2-[[(2R)-2-[[(2R)-2-[[(2R)-2-amino-3-(4-fluorophenyl)propanoyl]amino]-3-phenylpropanoyl]amino]-4-methylpentanoyl]amino]hexanoyl]piperidine-4-carboxylate (PubChem CID 155783281) has the molecular formula C37H54FN7O6 and a molecular weight of 711.88 g/mol. Its IUPAC name is methyl 4-amino-1-[(2R)-6-amino-2-[[(2R)-2-[[(2R)-2-[[(2R)-2-amino-3-(4-fluorophenyl)propanoyl]amino]-3-phenylpropanoyl]amino]-4-methylpentanoyl]amino]hexanoyl]piperidine-4-carboxylate.

Molecular Properties

• Compound Name: methyl 4-amino-1-[(2R)-6-amino-2-[[(2R)-2-[[(2R)-2-[[(2R)-2-amino-3-(4-fluorophenyl)propanoyl]amino]-3-phenylpropanoyl]amino]-4-methylpentanoyl]amino]hexanoyl]piperidine-4-carboxylate
• PubChem CID: 155783281
• Molecular Formula: C37H54FN7O6
• Molecular Weight: 711.88 g/mol
• Exact Mass: 711.41
• IUPAC Name: methyl 4-amino-1-[(2R)-6-amino-2-[[(2R)-2-[[(2R)-2-[[(2R)-2-amino-3-(4-fluorophenyl)propanoyl]amino]-3-phenylpropanoyl]amino]-4-methylpentanoyl]amino]hexanoyl]piperidine-4-carboxylate
• SMILES: COC(=O)C1(N)CCN(C(=O)[C@@H](CCCCN)NC(=O)[C@@H](CC(C)C)NC(=O)[C@@H](Cc2ccccc2)NC(=O)[C@H](N)Cc2ccc(F)cc2)CC1
• InChI: InChI=1S/C37H54FN7O6/c1-24(2)21-30(33(47)42-29(11-7-8-18-39)35(49)45-19-16-37(41,17-20-45)36(50)51-3)44-34(48)31(23-25-9-5-4-6-10-25)43-32(46)28(40)22-26-12-14-27(38)15-13-26/h4-6,9-10,12-15,24,28-31H,7-8,11,16-23,39-41H2,1-3H3,(H,42,47)(H,43,46)(H,44,48)/t28-,29-,30-,31-/m1/s1
• InChIKey: FXRUETXWBYWPBN-OMRVPHBLSA-N
• XLogP: 1.06
• TPSA: 211.97 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 9
• Rotatable Bonds: 18
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	711.88
LogP ≤ 5	1.06
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of methyl 4-amino-1-[(2R)-6-amino-2-[[(2R)-2-[[(2R)-2-[[(2R)-2-amino-3-(4-fluorophenyl)propanoyl]amino]-3-phenylpropanoyl]amino]-4-methylpentanoyl]amino]hexanoyl]piperidine-4-carboxylate?

The IUPAC name of methyl 4-amino-1-[(2R)-6-amino-2-[[(2R)-2-[[(2R)-2-[[(2R)-2-amino-3-(4-fluorophenyl)propanoyl]amino]-3-phenylpropanoyl]amino]-4-methylpentanoyl]amino]hexanoyl]piperidine-4-carboxylate (CID 155783281) is methyl 4-amino-1-[(2R)-6-amino-2-[[(2R)-2-[[(2R)-2-[[(2R)-2-amino-3-(4-fluorophenyl)propanoyl]amino]-3-phenylpropanoyl]amino]-4-methylpentanoyl]amino]hexanoyl]piperidine-4-carboxylate.

What is the SMILES notation for methyl 4-amino-1-[(2R)-6-amino-2-[[(2R)-2-[[(2R)-2-[[(2R)-2-amino-3-(4-fluorophenyl)propanoyl]amino]-3-phenylpropanoyl]amino]-4-methylpentanoyl]amino]hexanoyl]piperidine-4-carboxylate?

The canonical SMILES for methyl 4-amino-1-[(2R)-6-amino-2-[[(2R)-2-[[(2R)-2-[[(2R)-2-amino-3-(4-fluorophenyl)propanoyl]amino]-3-phenylpropanoyl]amino]-4-methylpentanoyl]amino]hexanoyl]piperidine-4-carboxylate is COC(=O)C1(N)CCN(C(=O)[C@@H](CCCCN)NC(=O)[C@@H](CC(C)C)NC(=O)[C@@H](Cc2ccccc2)NC(=O)[C@H](N)Cc2ccc(F)cc2)CC1.

What is the InChIKey of methyl 4-amino-1-[(2R)-6-amino-2-[[(2R)-2-[[(2R)-2-[[(2R)-2-amino-3-(4-fluorophenyl)propanoyl]amino]-3-phenylpropanoyl]amino]-4-methylpentanoyl]amino]hexanoyl]piperidine-4-carboxylate?

The InChIKey is FXRUETXWBYWPBN-OMRVPHBLSA-N. The full InChI is InChI=1S/C37H54FN7O6/c1-24(2)21-30(33(47)42-29(11-7-8-18-39)35(49)45-19-16-37(41,17-20-45)36(50)51-3)44-34(48)31(23-25-9-5-4-6-10-25)43-32(46)28(40)22-26-12-14-27(38)15-13-26/h4-6,9-10,12-15,24,28-31H,7-8,11,16-23,39-41H2,1-3H3,(H,42,47)(H,43,46)(H,44,48)/t28-,29-,30-,31-/m1/s1.

What are the key properties of methyl 4-amino-1-[(2R)-6-amino-2-[[(2R)-2-[[(2R)-2-[[(2R)-2-amino-3-(4-fluorophenyl)propanoyl]amino]-3-phenylpropanoyl]amino]-4-methylpentanoyl]amino]hexanoyl]piperidine-4-carboxylate?

methyl 4-amino-1-[(2R)-6-amino-2-[[(2R)-2-[[(2R)-2-[[(2R)-2-amino-3-(4-fluorophenyl)propanoyl]amino]-3-phenylpropanoyl]amino]-4-methylpentanoyl]amino]hexanoyl]piperidine-4-carboxylate has a molecular weight of 711.88 g/mol, XLogP of 1.06, 18 rotatable bonds, 6 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 4-amino-1-[(2R)-6-amino-2-[[(2R)-2-[[(2R)-2-[[(2R)-2-amino-3-(4-fluorophenyl)propanoyl]amino]-3-phenylpropanoyl]amino]-4-methylpentanoyl]amino]hexanoyl]piperidine-4-carboxylate is sourced from PubChem (CID 155783281), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).