Tert-butyl (2R)-6-amino-2-[[2-[2-[(1R)-1-[[4-(2-fluorophenyl)piperazine-1-carbonyl]amino]-2-(1H-indol-3-yl)ethyl]-1H-imidazol-5-yl]-2-methylpropanoyl]amino]hexanoate

C₃₈H₅₁FN₈O₄ — CID 59985192

About Tert-butyl (2R)-6-amino-2-[[2-[2-[(1R)-1-[[4-(2-fluorophenyl)piperazine-1-carbonyl]amino]-2-(1H-indol-3-yl)ethyl]-1H-imidazol-5-yl]-2-methylpropanoyl]amino]hexanoate

Tert-butyl (2R)-6-amino-2-[[2-[2-[(1R)-1-[[4-(2-fluorophenyl)piperazine-1-carbonyl]amino]-2-(1H-indol-3-yl)ethyl]-1H-imidazol-5-yl]-2-methylpropanoyl]amino]hexanoate (PubChem CID 59985192) has the molecular formula C₃₈H₅₁FN₈O₄ and a molecular weight of 702.88 g/mol. Its IUPAC name is tert-butyl (2R)-6-amino-2-[[2-[2-[(1R)-1-[[4-(2-fluorophenyl)piperazine-1-carbonyl]amino]-2-(1H-indol-3-yl)ethyl]-1H-imidazol-5-yl]-2-methylpropanoyl]amino]hexanoate.

Molecular Properties

• Compound Name: Tert-butyl (2R)-6-amino-2-[[2-[2-[(1R)-1-[[4-(2-fluorophenyl)piperazine-1-carbonyl]amino]-2-(1H-indol-3-yl)ethyl]-1H-imidazol-5-yl]-2-methylpropanoyl]amino]hexanoate
• PubChem CID: 59985192
• Molecular Formula: C₃₈H₅₁FN₈O₄
• Molecular Weight: 702.88 g/mol
• Exact Mass: 702.40
• IUPAC Name: tert-butyl (2R)-6-amino-2-[[2-[2-[(1R)-1-[[4-(2-fluorophenyl)piperazine-1-carbonyl]amino]-2-(1H-indol-3-yl)ethyl]-1H-imidazol-5-yl]-2-methylpropanoyl]amino]hexanoate
• SMILES: CC(C)(C)OC(=O)[C@@H](CCCCN)NC(=O)C(C)(C)c1cnc([C@@H](Cc2c[nH]c3ccccc23)NC(=O)N2CCN(c3ccccc3F)CC2)[nH]1
• InChI: InChI=1S/C38H51FN8O4/c1-37(2,3)51-34(48)29(15-10-11-17-40)43-35(49)38(4,5)32-24-42-33(45-32)30(22-25-23-41-28-14-8-6-12-26(25)28)44-36(50)47-20-18-46(19-21-47)31-16-9-7-13-27(31)39/h6-9,12-14,16,23-24,29-30,41H,10-11,15,17-22,40H2,1-5H3,(H,42,45)(H,43,49)(H,44,50)/t29-,30-/m1/s1
• InChIKey: FESNABDHNIPZRS-LOYHVIPDSA-N
• XLogP: 5.08
• TPSA: 161.47 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 7
• Rotatable Bonds: 13
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	702.88
LogP ≤ 5	5.08
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of Tert-butyl (2R)-6-amino-2-[[2-[2-[(1R)-1-[[4-(2-fluorophenyl)piperazine-1-carbonyl]amino]-2-(1H-indol-3-yl)ethyl]-1H-imidazol-5-yl]-2-methylpropanoyl]amino]hexanoate?

The IUPAC name of Tert-butyl (2R)-6-amino-2-[[2-[2-[(1R)-1-[[4-(2-fluorophenyl)piperazine-1-carbonyl]amino]-2-(1H-indol-3-yl)ethyl]-1H-imidazol-5-yl]-2-methylpropanoyl]amino]hexanoate (CID 59985192) is tert-butyl (2R)-6-amino-2-[[2-[2-[(1R)-1-[[4-(2-fluorophenyl)piperazine-1-carbonyl]amino]-2-(1H-indol-3-yl)ethyl]-1H-imidazol-5-yl]-2-methylpropanoyl]amino]hexanoate.

What is the SMILES notation for Tert-butyl (2R)-6-amino-2-[[2-[2-[(1R)-1-[[4-(2-fluorophenyl)piperazine-1-carbonyl]amino]-2-(1H-indol-3-yl)ethyl]-1H-imidazol-5-yl]-2-methylpropanoyl]amino]hexanoate?

The canonical SMILES for Tert-butyl (2R)-6-amino-2-[[2-[2-[(1R)-1-[[4-(2-fluorophenyl)piperazine-1-carbonyl]amino]-2-(1H-indol-3-yl)ethyl]-1H-imidazol-5-yl]-2-methylpropanoyl]amino]hexanoate is CC(C)(C)OC(=O)[C@@H](CCCCN)NC(=O)C(C)(C)c1cnc([C@@H](Cc2c[nH]c3ccccc23)NC(=O)N2CCN(c3ccccc3F)CC2)[nH]1.

What is the InChIKey of Tert-butyl (2R)-6-amino-2-[[2-[2-[(1R)-1-[[4-(2-fluorophenyl)piperazine-1-carbonyl]amino]-2-(1H-indol-3-yl)ethyl]-1H-imidazol-5-yl]-2-methylpropanoyl]amino]hexanoate?

The InChIKey is FESNABDHNIPZRS-LOYHVIPDSA-N. The full InChI is InChI=1S/C38H51FN8O4/c1-37(2,3)51-34(48)29(15-10-11-17-40)43-35(49)38(4,5)32-24-42-33(45-32)30(22-25-23-41-28-14-8-6-12-26(25)28)44-36(50)47-20-18-46(19-21-47)31-16-9-7-13-27(31)39/h6-9,12-14,16,23-24,29-30,41H,10-11,15,17-22,40H2,1-5H3,(H,42,45)(H,43,49)(H,44,50)/t29-,30-/m1/s1.

What are the key properties of Tert-butyl (2R)-6-amino-2-[[2-[2-[(1R)-1-[[4-(2-fluorophenyl)piperazine-1-carbonyl]amino]-2-(1H-indol-3-yl)ethyl]-1H-imidazol-5-yl]-2-methylpropanoyl]amino]hexanoate?

Tert-butyl (2R)-6-amino-2-[[2-[2-[(1R)-1-[[4-(2-fluorophenyl)piperazine-1-carbonyl]amino]-2-(1H-indol-3-yl)ethyl]-1H-imidazol-5-yl]-2-methylpropanoyl]amino]hexanoate has a molecular weight of 702.88 g/mol, XLogP of 5.08, 13 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for Tert-butyl (2R)-6-amino-2-[[2-[2-[(1R)-1-[[4-(2-fluorophenyl)piperazine-1-carbonyl]amino]-2-(1H-indol-3-yl)ethyl]-1H-imidazol-5-yl]-2-methylpropanoyl]amino]hexanoate is sourced from PubChem (CID 59985192), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 59985192 — identifiers, structure, computed properties (public domain)

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