[5-[3-[[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-methylbutanoyl]amino]propanoylamino]-2-[(4-nitrophenoxy)carbonyloxymethyl]phenyl] hexanoate

C43H46N4O11 — CID 175367797

About [5-[3-[[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-methylbutanoyl]amino]propanoylamino]-2-[(4-nitrophenoxy)carbonyloxymethyl]phenyl] hexanoate

[5-[3-[[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-methylbutanoyl]amino]propanoylamino]-2-[(4-nitrophenoxy)carbonyloxymethyl]phenyl] hexanoate (PubChem CID 175367797) has the molecular formula C43H46N4O11 and a molecular weight of 794.86 g/mol. Its IUPAC name is [5-[3-[[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-methylbutanoyl]amino]propanoylamino]-2-[(4-nitrophenoxy)carbonyloxymethyl]phenyl] hexanoate.

Molecular Properties

• Compound Name: [5-[3-[[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-methylbutanoyl]amino]propanoylamino]-2-[(4-nitrophenoxy)carbonyloxymethyl]phenyl] hexanoate
• PubChem CID: 175367797
• Molecular Formula: C43H46N4O11
• Molecular Weight: 794.86 g/mol
• Exact Mass: 794.32
• IUPAC Name: [5-[3-[[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-methylbutanoyl]amino]propanoylamino]-2-[(4-nitrophenoxy)carbonyloxymethyl]phenyl] hexanoate
• SMILES: CCCCCC(=O)Oc1cc(NC(=O)CCNC(=O)[C@@H](NC(=O)OCC2c3ccccc3-c3ccccc32)C(C)C)ccc1COC(=O)Oc1ccc([N+](=O)[O-])cc1
• InChI: InChI=1S/C43H46N4O11/c1-4-5-6-15-39(49)58-37-24-29(17-16-28(37)25-56-43(52)57-31-20-18-30(19-21-31)47(53)54)45-38(48)22-23-44-41(50)40(27(2)3)46-42(51)55-26-36-34-13-9-7-11-32(34)33-12-8-10-14-35(33)36/h7-14,16-21,24,27,36,40H,4-6,15,22-23,25-26H2,1-3H3,(H,44,50)(H,45,48)(H,46,51)/t40-/m0/s1
• InChIKey: LIGFUPIKQLLOPL-FAIXQHPJSA-N
• XLogP: 7.80
• TPSA: 201.50 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 11
• Rotatable Bonds: 18
• Heavy Atoms: 58
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	794.86
LogP ≤ 5	7.80
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}, {'alert_name': 'phenyl_carbonate', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [5-[3-[[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-methylbutanoyl]amino]propanoylamino]-2-[(4-nitrophenoxy)carbonyloxymethyl]phenyl] hexanoate?

The IUPAC name of [5-[3-[[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-methylbutanoyl]amino]propanoylamino]-2-[(4-nitrophenoxy)carbonyloxymethyl]phenyl] hexanoate (CID 175367797) is [5-[3-[[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-methylbutanoyl]amino]propanoylamino]-2-[(4-nitrophenoxy)carbonyloxymethyl]phenyl] hexanoate.

What is the SMILES notation for [5-[3-[[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-methylbutanoyl]amino]propanoylamino]-2-[(4-nitrophenoxy)carbonyloxymethyl]phenyl] hexanoate?

The canonical SMILES for [5-[3-[[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-methylbutanoyl]amino]propanoylamino]-2-[(4-nitrophenoxy)carbonyloxymethyl]phenyl] hexanoate is CCCCCC(=O)Oc1cc(NC(=O)CCNC(=O)[C@@H](NC(=O)OCC2c3ccccc3-c3ccccc32)C(C)C)ccc1COC(=O)Oc1ccc([N+](=O)[O-])cc1.

What is the InChIKey of [5-[3-[[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-methylbutanoyl]amino]propanoylamino]-2-[(4-nitrophenoxy)carbonyloxymethyl]phenyl] hexanoate?

The InChIKey is LIGFUPIKQLLOPL-FAIXQHPJSA-N. The full InChI is InChI=1S/C43H46N4O11/c1-4-5-6-15-39(49)58-37-24-29(17-16-28(37)25-56-43(52)57-31-20-18-30(19-21-31)47(53)54)45-38(48)22-23-44-41(50)40(27(2)3)46-42(51)55-26-36-34-13-9-7-11-32(34)33-12-8-10-14-35(33)36/h7-14,16-21,24,27,36,40H,4-6,15,22-23,25-26H2,1-3H3,(H,44,50)(H,45,48)(H,46,51)/t40-/m0/s1.

What are the key properties of [5-[3-[[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-methylbutanoyl]amino]propanoylamino]-2-[(4-nitrophenoxy)carbonyloxymethyl]phenyl] hexanoate?

[5-[3-[[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-methylbutanoyl]amino]propanoylamino]-2-[(4-nitrophenoxy)carbonyloxymethyl]phenyl] hexanoate has a molecular weight of 794.86 g/mol, XLogP of 7.80, 18 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for [5-[3-[[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-methylbutanoyl]amino]propanoylamino]-2-[(4-nitrophenoxy)carbonyloxymethyl]phenyl] hexanoate is sourced from PubChem (CID 175367797), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).