(2,3,4,5,6-pentafluorophenyl) (2S)-3-[5-[3-[3-[[(2S)-2-amino-5-(phenylmethoxycarbonylamino)pentanoyl]amino]oxy-3-oxopropyl]-4-phenylmethoxyphenyl]-2-phenylmethoxyphenyl]-2-(phenylmethoxycarbonylamino)propanoate

C59H53F5N4O11 — CID 90958384

About (2,3,4,5,6-pentafluorophenyl) (2S)-3-[5-[3-[3-[[(2S)-2-amino-5-(phenylmethoxycarbonylamino)pentanoyl]amino]oxy-3-oxopropyl]-4-phenylmethoxyphenyl]-2-phenylmethoxyphenyl]-2-(phenylmethoxycarbonylamino)propanoate

(2,3,4,5,6-pentafluorophenyl) (2S)-3-[5-[3-[3-[[(2S)-2-amino-5-(phenylmethoxycarbonylamino)pentanoyl]amino]oxy-3-oxopropyl]-4-phenylmethoxyphenyl]-2-phenylmethoxyphenyl]-2-(phenylmethoxycarbonylamino)propanoate (PubChem CID 90958384) has the molecular formula C59H53F5N4O11 and a molecular weight of 1089.08 g/mol. Its IUPAC name is (2,3,4,5,6-pentafluorophenyl) (2S)-3-[5-[3-[3-[[(2S)-2-amino-5-(phenylmethoxycarbonylamino)pentanoyl]amino]oxy-3-oxopropyl]-4-phenylmethoxyphenyl]-2-phenylmethoxyphenyl]-2-(phenylmethoxycarbonylamino)propanoate.

Molecular Properties

• Compound Name: (2,3,4,5,6-pentafluorophenyl) (2S)-3-[5-[3-[3-[[(2S)-2-amino-5-(phenylmethoxycarbonylamino)pentanoyl]amino]oxy-3-oxopropyl]-4-phenylmethoxyphenyl]-2-phenylmethoxyphenyl]-2-(phenylmethoxycarbonylamino)propanoate
• PubChem CID: 90958384
• Molecular Formula: C59H53F5N4O11
• Molecular Weight: 1089.08 g/mol
• Exact Mass: 1088.36
• IUPAC Name: (2,3,4,5,6-pentafluorophenyl) (2S)-3-[5-[3-[3-[[(2S)-2-amino-5-(phenylmethoxycarbonylamino)pentanoyl]amino]oxy-3-oxopropyl]-4-phenylmethoxyphenyl]-2-phenylmethoxyphenyl]-2-(phenylmethoxycarbonylamino)propanoate
• SMILES: N[C@@H](CCCNC(=O)OCc1ccccc1)C(=O)NOC(=O)CCc1cc(-c2ccc(OCc3ccccc3)c(C[C@H](NC(=O)OCc3ccccc3)C(=O)Oc3c(F)c(F)c(F)c(F)c3F)c2)ccc1OCc1ccccc1
• InChI: InChI=1S/C59H53F5N4O11/c60-50-51(61)53(63)55(54(64)52(50)62)78-57(71)46(67-59(73)77-36-40-20-11-4-12-21-40)32-44-31-42(24-27-48(44)75-34-38-16-7-2-8-17-38)41-23-26-47(74-33-37-14-5-1-6-15-37)43(30-41)25-28-49(69)79-68-56(70)45(65)22-13-29-66-58(72)76-35-39-18-9-3-10-19-39/h1-12,14-21,23-24,26-27,30-31,45-46H,13,22,25,28-29,32-36,65H2,(H,66,72)(H,67,73)(H,68,70)/t45-,46-/m0/s1
• InChIKey: IMAFJAILKXHUPN-ZYBCLOSLSA-N
• XLogP: 10.19
• TPSA: 202.84 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 12
• Rotatable Bonds: 24
• Heavy Atoms: 79
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1089.08
LogP ≤ 5	10.19
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2,3,4,5,6-pentafluorophenyl) (2S)-3-[5-[3-[3-[[(2S)-2-amino-5-(phenylmethoxycarbonylamino)pentanoyl]amino]oxy-3-oxopropyl]-4-phenylmethoxyphenyl]-2-phenylmethoxyphenyl]-2-(phenylmethoxycarbonylamino)propanoate?

The IUPAC name of (2,3,4,5,6-pentafluorophenyl) (2S)-3-[5-[3-[3-[[(2S)-2-amino-5-(phenylmethoxycarbonylamino)pentanoyl]amino]oxy-3-oxopropyl]-4-phenylmethoxyphenyl]-2-phenylmethoxyphenyl]-2-(phenylmethoxycarbonylamino)propanoate (CID 90958384) is (2,3,4,5,6-pentafluorophenyl) (2S)-3-[5-[3-[3-[[(2S)-2-amino-5-(phenylmethoxycarbonylamino)pentanoyl]amino]oxy-3-oxopropyl]-4-phenylmethoxyphenyl]-2-phenylmethoxyphenyl]-2-(phenylmethoxycarbonylamino)propanoate.

What is the SMILES notation for (2,3,4,5,6-pentafluorophenyl) (2S)-3-[5-[3-[3-[[(2S)-2-amino-5-(phenylmethoxycarbonylamino)pentanoyl]amino]oxy-3-oxopropyl]-4-phenylmethoxyphenyl]-2-phenylmethoxyphenyl]-2-(phenylmethoxycarbonylamino)propanoate?

The canonical SMILES for (2,3,4,5,6-pentafluorophenyl) (2S)-3-[5-[3-[3-[[(2S)-2-amino-5-(phenylmethoxycarbonylamino)pentanoyl]amino]oxy-3-oxopropyl]-4-phenylmethoxyphenyl]-2-phenylmethoxyphenyl]-2-(phenylmethoxycarbonylamino)propanoate is N[C@@H](CCCNC(=O)OCc1ccccc1)C(=O)NOC(=O)CCc1cc(-c2ccc(OCc3ccccc3)c(C[C@H](NC(=O)OCc3ccccc3)C(=O)Oc3c(F)c(F)c(F)c(F)c3F)c2)ccc1OCc1ccccc1.

What is the InChIKey of (2,3,4,5,6-pentafluorophenyl) (2S)-3-[5-[3-[3-[[(2S)-2-amino-5-(phenylmethoxycarbonylamino)pentanoyl]amino]oxy-3-oxopropyl]-4-phenylmethoxyphenyl]-2-phenylmethoxyphenyl]-2-(phenylmethoxycarbonylamino)propanoate?

The InChIKey is IMAFJAILKXHUPN-ZYBCLOSLSA-N. The full InChI is InChI=1S/C59H53F5N4O11/c60-50-51(61)53(63)55(54(64)52(50)62)78-57(71)46(67-59(73)77-36-40-20-11-4-12-21-40)32-44-31-42(24-27-48(44)75-34-38-16-7-2-8-17-38)41-23-26-47(74-33-37-14-5-1-6-15-37)43(30-41)25-28-49(69)79-68-56(70)45(65)22-13-29-66-58(72)76-35-39-18-9-3-10-19-39/h1-12,14-21,23-24,26-27,30-31,45-46H,13,22,25,28-29,32-36,65H2,(H,66,72)(H,67,73)(H,68,70)/t45-,46-/m0/s1.

What are the key properties of (2,3,4,5,6-pentafluorophenyl) (2S)-3-[5-[3-[3-[[(2S)-2-amino-5-(phenylmethoxycarbonylamino)pentanoyl]amino]oxy-3-oxopropyl]-4-phenylmethoxyphenyl]-2-phenylmethoxyphenyl]-2-(phenylmethoxycarbonylamino)propanoate?

(2,3,4,5,6-pentafluorophenyl) (2S)-3-[5-[3-[3-[[(2S)-2-amino-5-(phenylmethoxycarbonylamino)pentanoyl]amino]oxy-3-oxopropyl]-4-phenylmethoxyphenyl]-2-phenylmethoxyphenyl]-2-(phenylmethoxycarbonylamino)propanoate has a molecular weight of 1089.08 g/mol, XLogP of 10.19, 24 rotatable bonds, 4 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for (2,3,4,5,6-pentafluorophenyl) (2S)-3-[5-[3-[3-[[(2S)-2-amino-5-(phenylmethoxycarbonylamino)pentanoyl]amino]oxy-3-oxopropyl]-4-phenylmethoxyphenyl]-2-phenylmethoxyphenyl]-2-(phenylmethoxycarbonylamino)propanoate is sourced from PubChem (CID 90958384), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).