(2,3,4,5,6-pentafluorophenyl) 2-amino-3-[5-[3-[2-[[(2S)-2,6-diamino-4-hydroxyhexanoyl]-methylamino]-3-oxo-3-phenylmethoxypropyl]-4-phenylmethoxyphenyl]-2-phenylmethoxyphenyl]propanoate

C52H51F5N4O8 — CID 142841416

About (2,3,4,5,6-pentafluorophenyl) 2-amino-3-[5-[3-[2-[[(2S)-2,6-diamino-4-hydroxyhexanoyl]-methylamino]-3-oxo-3-phenylmethoxypropyl]-4-phenylmethoxyphenyl]-2-phenylmethoxyphenyl]propanoate

(2,3,4,5,6-pentafluorophenyl) 2-amino-3-[5-[3-[2-[[(2S)-2,6-diamino-4-hydroxyhexanoyl]-methylamino]-3-oxo-3-phenylmethoxypropyl]-4-phenylmethoxyphenyl]-2-phenylmethoxyphenyl]propanoate (PubChem CID 142841416) has the molecular formula C52H51F5N4O8 and a molecular weight of 954.99 g/mol. Its IUPAC name is (2,3,4,5,6-pentafluorophenyl) 2-amino-3-[5-[3-[2-[[(2S)-2,6-diamino-4-hydroxyhexanoyl]-methylamino]-3-oxo-3-phenylmethoxypropyl]-4-phenylmethoxyphenyl]-2-phenylmethoxyphenyl]propanoate.

Molecular Properties

• Compound Name: (2,3,4,5,6-pentafluorophenyl) 2-amino-3-[5-[3-[2-[[(2S)-2,6-diamino-4-hydroxyhexanoyl]-methylamino]-3-oxo-3-phenylmethoxypropyl]-4-phenylmethoxyphenyl]-2-phenylmethoxyphenyl]propanoate
• PubChem CID: 142841416
• Molecular Formula: C52H51F5N4O8
• Molecular Weight: 954.99 g/mol
• Exact Mass: 954.36
• IUPAC Name: (2,3,4,5,6-pentafluorophenyl) 2-amino-3-[5-[3-[2-[[(2S)-2,6-diamino-4-hydroxyhexanoyl]-methylamino]-3-oxo-3-phenylmethoxypropyl]-4-phenylmethoxyphenyl]-2-phenylmethoxyphenyl]propanoate
• SMILES: CN(C(=O)[C@@H](N)CC(O)CCN)C(Cc1cc(-c2ccc(OCc3ccccc3)c(CC(N)C(=O)Oc3c(F)c(F)c(F)c(F)c3F)c2)ccc1OCc1ccccc1)C(=O)OCc1ccccc1
• InChI: InChI=1S/C52H51F5N4O8/c1-61(50(63)39(59)27-38(62)21-22-58)41(52(65)68-30-33-15-9-4-10-16-33)26-37-24-35(18-20-43(37)67-29-32-13-7-3-8-14-32)34-17-19-42(66-28-31-11-5-2-6-12-31)36(23-34)25-40(60)51(64)69-49-47(56)45(54)44(53)46(55)48(49)57/h2-20,23-24,38-41,62H,21-22,25-30,58-60H2,1H3/t38?,39-,40?,41?/m0/s1
• InChIKey: CSOBHPQDPXDFKO-JVGAISLWSA-N
• XLogP: 7.22
• TPSA: 189.66 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 11
• Rotatable Bonds: 22
• Heavy Atoms: 69
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	954.99
LogP ≤ 5	7.22
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2,3,4,5,6-pentafluorophenyl) 2-amino-3-[5-[3-[2-[[(2S)-2,6-diamino-4-hydroxyhexanoyl]-methylamino]-3-oxo-3-phenylmethoxypropyl]-4-phenylmethoxyphenyl]-2-phenylmethoxyphenyl]propanoate?

The IUPAC name of (2,3,4,5,6-pentafluorophenyl) 2-amino-3-[5-[3-[2-[[(2S)-2,6-diamino-4-hydroxyhexanoyl]-methylamino]-3-oxo-3-phenylmethoxypropyl]-4-phenylmethoxyphenyl]-2-phenylmethoxyphenyl]propanoate (CID 142841416) is (2,3,4,5,6-pentafluorophenyl) 2-amino-3-[5-[3-[2-[[(2S)-2,6-diamino-4-hydroxyhexanoyl]-methylamino]-3-oxo-3-phenylmethoxypropyl]-4-phenylmethoxyphenyl]-2-phenylmethoxyphenyl]propanoate.

What is the SMILES notation for (2,3,4,5,6-pentafluorophenyl) 2-amino-3-[5-[3-[2-[[(2S)-2,6-diamino-4-hydroxyhexanoyl]-methylamino]-3-oxo-3-phenylmethoxypropyl]-4-phenylmethoxyphenyl]-2-phenylmethoxyphenyl]propanoate?

The canonical SMILES for (2,3,4,5,6-pentafluorophenyl) 2-amino-3-[5-[3-[2-[[(2S)-2,6-diamino-4-hydroxyhexanoyl]-methylamino]-3-oxo-3-phenylmethoxypropyl]-4-phenylmethoxyphenyl]-2-phenylmethoxyphenyl]propanoate is CN(C(=O)[C@@H](N)CC(O)CCN)C(Cc1cc(-c2ccc(OCc3ccccc3)c(CC(N)C(=O)Oc3c(F)c(F)c(F)c(F)c3F)c2)ccc1OCc1ccccc1)C(=O)OCc1ccccc1.

What is the InChIKey of (2,3,4,5,6-pentafluorophenyl) 2-amino-3-[5-[3-[2-[[(2S)-2,6-diamino-4-hydroxyhexanoyl]-methylamino]-3-oxo-3-phenylmethoxypropyl]-4-phenylmethoxyphenyl]-2-phenylmethoxyphenyl]propanoate?

The InChIKey is CSOBHPQDPXDFKO-JVGAISLWSA-N. The full InChI is InChI=1S/C52H51F5N4O8/c1-61(50(63)39(59)27-38(62)21-22-58)41(52(65)68-30-33-15-9-4-10-16-33)26-37-24-35(18-20-43(37)67-29-32-13-7-3-8-14-32)34-17-19-42(66-28-31-11-5-2-6-12-31)36(23-34)25-40(60)51(64)69-49-47(56)45(54)44(53)46(55)48(49)57/h2-20,23-24,38-41,62H,21-22,25-30,58-60H2,1H3/t38?,39-,40?,41?/m0/s1.

What are the key properties of (2,3,4,5,6-pentafluorophenyl) 2-amino-3-[5-[3-[2-[[(2S)-2,6-diamino-4-hydroxyhexanoyl]-methylamino]-3-oxo-3-phenylmethoxypropyl]-4-phenylmethoxyphenyl]-2-phenylmethoxyphenyl]propanoate?

(2,3,4,5,6-pentafluorophenyl) 2-amino-3-[5-[3-[2-[[(2S)-2,6-diamino-4-hydroxyhexanoyl]-methylamino]-3-oxo-3-phenylmethoxypropyl]-4-phenylmethoxyphenyl]-2-phenylmethoxyphenyl]propanoate has a molecular weight of 954.99 g/mol, XLogP of 7.22, 22 rotatable bonds, 4 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for (2,3,4,5,6-pentafluorophenyl) 2-amino-3-[5-[3-[2-[[(2S)-2,6-diamino-4-hydroxyhexanoyl]-methylamino]-3-oxo-3-phenylmethoxypropyl]-4-phenylmethoxyphenyl]-2-phenylmethoxyphenyl]propanoate is sourced from PubChem (CID 142841416), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).