5-[3-[[amino-(fluoroamino)methylidene]amino]propyl]-4-(9H-fluoren-9-ylmethoxycarbonyl)-6-oxopiperazine-2-carboxylic acid

C24H26FN5O5 — CID 126733572

IUPAC5-[3-[[amino-(fluoroamino)methylidene]amino]propyl]-4-(9H-fluoren-9-ylmethoxycarbonyl)-6-oxopiperazine-2-carboxylic acid
SMILESN/C(=N\CCCC1C(=O)NC(C(=O)O)CN1C(=O)OCC1c2ccccc2-c2ccccc21)NF
InChIInChI=1S/C24H26FN5O5/c25-29-23(26)27-11-5-10-20-21(31)28-19(22(32)33)12-30(20)24(34)35-13-18-16-8-3-1-6-14(16)15-7-2-4-9-17(15)18/h1-4,6-9,18-20H,5,10-13H2,(H,28,31)(H,32,33)(H3,26,27,29)
InChIKeyPPSTWXKIHSAWIN-UHFFFAOYSA-N
MW483.50 g/mol
LogP1.76
Rot. Bonds7

About 5-[3-[[amino-(fluoroamino)methylidene]amino]propyl]-4-(9H-fluoren-9-ylmethoxycarbonyl)-6-oxopiperazine-2-carboxylic acid

5-[3-[[amino-(fluoroamino)methylidene]amino]propyl]-4-(9H-fluoren-9-ylmethoxycarbonyl)-6-oxopiperazine-2-carboxylic acid (PubChem CID 126733572) has the molecular formula C24H26FN5O5 and a molecular weight of 483.50 g/mol. Its IUPAC name is 5-[3-[[amino-(fluoroamino)methylidene]amino]propyl]-4-(9H-fluoren-9-ylmethoxycarbonyl)-6-oxopiperazine-2-carboxylic acid.

Molecular Properties

Compound Name5-[3-[[amino-(fluoroamino)methylidene]amino]propyl]-4-(9H-fluoren-9-ylmethoxycarbonyl)-6-oxopiperazine-2-carboxylic acid
PubChem CID126733572
Molecular FormulaC24H26FN5O5
Molecular Weight483.50 g/mol
Exact Mass483.19
IUPAC Name5-[3-[[amino-(fluoroamino)methylidene]amino]propyl]-4-(9H-fluoren-9-ylmethoxycarbonyl)-6-oxopiperazine-2-carboxylic acid
SMILESN/C(=N\CCCC1C(=O)NC(C(=O)O)CN1C(=O)OCC1c2ccccc2-c2ccccc21)NF
InChIInChI=1S/C24H26FN5O5/c25-29-23(26)27-11-5-10-20-21(31)28-19(22(32)33)12-30(20)24(34)35-13-18-16-8-3-1-6-14(16)15-7-2-4-9-17(15)18/h1-4,6-9,18-20H,5,10-13H2,(H,28,31)(H,32,33)(H3,26,27,29)
InChIKeyPPSTWXKIHSAWIN-UHFFFAOYSA-N
XLogP1.76
TPSA146.35 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500483.50
LogP ≤ 51.76
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'N-halo', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-[3-[[amino-(fluoroamino)methylidene]amino]propyl]-4-(9H-fluoren-9-ylmethoxycarbonyl)-6-oxopiperazine-2-carboxylic acid?
The IUPAC name of 5-[3-[[amino-(fluoroamino)methylidene]amino]propyl]-4-(9H-fluoren-9-ylmethoxycarbonyl)-6-oxopiperazine-2-carboxylic acid (CID 126733572) is 5-[3-[[amino-(fluoroamino)methylidene]amino]propyl]-4-(9H-fluoren-9-ylmethoxycarbonyl)-6-oxopiperazine-2-carboxylic acid.
What is the SMILES notation for 5-[3-[[amino-(fluoroamino)methylidene]amino]propyl]-4-(9H-fluoren-9-ylmethoxycarbonyl)-6-oxopiperazine-2-carboxylic acid?
The canonical SMILES for 5-[3-[[amino-(fluoroamino)methylidene]amino]propyl]-4-(9H-fluoren-9-ylmethoxycarbonyl)-6-oxopiperazine-2-carboxylic acid is N/C(=N\CCCC1C(=O)NC(C(=O)O)CN1C(=O)OCC1c2ccccc2-c2ccccc21)NF.
What is the InChIKey of 5-[3-[[amino-(fluoroamino)methylidene]amino]propyl]-4-(9H-fluoren-9-ylmethoxycarbonyl)-6-oxopiperazine-2-carboxylic acid?
The InChIKey is PPSTWXKIHSAWIN-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H26FN5O5/c25-29-23(26)27-11-5-10-20-21(31)28-19(22(32)33)12-30(20)24(34)35-13-18-16-8-3-1-6-14(16)15-7-2-4-9-17(15)18/h1-4,6-9,18-20H,5,10-13H2,(H,28,31)(H,32,33)(H3,26,27,29).
What are the key properties of 5-[3-[[amino-(fluoroamino)methylidene]amino]propyl]-4-(9H-fluoren-9-ylmethoxycarbonyl)-6-oxopiperazine-2-carboxylic acid?
5-[3-[[amino-(fluoroamino)methylidene]amino]propyl]-4-(9H-fluoren-9-ylmethoxycarbonyl)-6-oxopiperazine-2-carboxylic acid has a molecular weight of 483.50 g/mol, XLogP of 1.76, 7 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[3-[[amino-(fluoroamino)methylidene]amino]propyl]-4-(9H-fluoren-9-ylmethoxycarbonyl)-6-oxopiperazine-2-carboxylic acid is sourced from PubChem (CID 126733572), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).