(2,3,4,5,6-pentafluorophenyl) (4S)-4-(9H-fluoren-9-ylmethoxycarbonylamino)-5-[2-(2-methoxyethoxy)ethylamino]-5-oxopentanoate

C31H29F5N2O7 — CID 171466780

About (2,3,4,5,6-pentafluorophenyl) (4S)-4-(9H-fluoren-9-ylmethoxycarbonylamino)-5-[2-(2-methoxyethoxy)ethylamino]-5-oxopentanoate

(2,3,4,5,6-pentafluorophenyl) (4S)-4-(9H-fluoren-9-ylmethoxycarbonylamino)-5-[2-(2-methoxyethoxy)ethylamino]-5-oxopentanoate (PubChem CID 171466780) has the molecular formula C31H29F5N2O7 and a molecular weight of 636.57 g/mol. Its IUPAC name is (2,3,4,5,6-pentafluorophenyl) (4S)-4-(9H-fluoren-9-ylmethoxycarbonylamino)-5-[2-(2-methoxyethoxy)ethylamino]-5-oxopentanoate.

Molecular Properties

• Compound Name: (2,3,4,5,6-pentafluorophenyl) (4S)-4-(9H-fluoren-9-ylmethoxycarbonylamino)-5-[2-(2-methoxyethoxy)ethylamino]-5-oxopentanoate
• PubChem CID: 171466780
• Molecular Formula: C31H29F5N2O7
• Molecular Weight: 636.57 g/mol
• Exact Mass: 636.19
• IUPAC Name: (2,3,4,5,6-pentafluorophenyl) (4S)-4-(9H-fluoren-9-ylmethoxycarbonylamino)-5-[2-(2-methoxyethoxy)ethylamino]-5-oxopentanoate
• SMILES: COCCOCCNC(=O)[C@H](CCC(=O)Oc1c(F)c(F)c(F)c(F)c1F)NC(=O)OCC1c2ccccc2-c2ccccc21
• InChI: InChI=1S/C31H29F5N2O7/c1-42-14-15-43-13-12-37-30(40)22(10-11-23(39)45-29-27(35)25(33)24(32)26(34)28(29)36)38-31(41)44-16-21-19-8-4-2-6-17(19)18-7-3-5-9-20(18)21/h2-9,21-22H,10-16H2,1H3,(H,37,40)(H,38,41)/t22-/m0/s1
• InChIKey: KFOFXHCETOQPBU-QFIPXVFZSA-N
• XLogP: 4.75
• TPSA: 112.19 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 14
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	636.57
LogP ≤ 5	4.75
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (2,3,4,5,6-pentafluorophenyl) (4S)-4-(9H-fluoren-9-ylmethoxycarbonylamino)-5-[2-(2-methoxyethoxy)ethylamino]-5-oxopentanoate?

The IUPAC name of (2,3,4,5,6-pentafluorophenyl) (4S)-4-(9H-fluoren-9-ylmethoxycarbonylamino)-5-[2-(2-methoxyethoxy)ethylamino]-5-oxopentanoate (CID 171466780) is (2,3,4,5,6-pentafluorophenyl) (4S)-4-(9H-fluoren-9-ylmethoxycarbonylamino)-5-[2-(2-methoxyethoxy)ethylamino]-5-oxopentanoate.

What is the SMILES notation for (2,3,4,5,6-pentafluorophenyl) (4S)-4-(9H-fluoren-9-ylmethoxycarbonylamino)-5-[2-(2-methoxyethoxy)ethylamino]-5-oxopentanoate?

The canonical SMILES for (2,3,4,5,6-pentafluorophenyl) (4S)-4-(9H-fluoren-9-ylmethoxycarbonylamino)-5-[2-(2-methoxyethoxy)ethylamino]-5-oxopentanoate is COCCOCCNC(=O)[C@H](CCC(=O)Oc1c(F)c(F)c(F)c(F)c1F)NC(=O)OCC1c2ccccc2-c2ccccc21.

What is the InChIKey of (2,3,4,5,6-pentafluorophenyl) (4S)-4-(9H-fluoren-9-ylmethoxycarbonylamino)-5-[2-(2-methoxyethoxy)ethylamino]-5-oxopentanoate?

The InChIKey is KFOFXHCETOQPBU-QFIPXVFZSA-N. The full InChI is InChI=1S/C31H29F5N2O7/c1-42-14-15-43-13-12-37-30(40)22(10-11-23(39)45-29-27(35)25(33)24(32)26(34)28(29)36)38-31(41)44-16-21-19-8-4-2-6-17(19)18-7-3-5-9-20(18)21/h2-9,21-22H,10-16H2,1H3,(H,37,40)(H,38,41)/t22-/m0/s1.

What are the key properties of (2,3,4,5,6-pentafluorophenyl) (4S)-4-(9H-fluoren-9-ylmethoxycarbonylamino)-5-[2-(2-methoxyethoxy)ethylamino]-5-oxopentanoate?

(2,3,4,5,6-pentafluorophenyl) (4S)-4-(9H-fluoren-9-ylmethoxycarbonylamino)-5-[2-(2-methoxyethoxy)ethylamino]-5-oxopentanoate has a molecular weight of 636.57 g/mol, XLogP of 4.75, 14 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (2,3,4,5,6-pentafluorophenyl) (4S)-4-(9H-fluoren-9-ylmethoxycarbonylamino)-5-[2-(2-methoxyethoxy)ethylamino]-5-oxopentanoate is sourced from PubChem (CID 171466780), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).