9H-fluoren-9-ylmethyl (2S,5R)-5-acetyl-2-[3-(diaminomethylideneamino)propyl]-3-oxopiperazine-1-carboxylate

C25H29N5O4 — CID 58488874

IUPAC9H-fluoren-9-ylmethyl (2S,5R)-5-acetyl-2-[3-(diaminomethylideneamino)propyl]-3-oxopiperazine-1-carboxylate
SMILESCC(=O)[C@H]1CN(C(=O)OCC2c3ccccc3-c3ccccc32)[C@@H](CCCN=C(N)N)C(=O)N1
InChIInChI=1S/C25H29N5O4/c1-15(31)21-13-30(22(23(32)29-21)11-6-12-28-24(26)27)25(33)34-14-20-18-9-4-2-7-16(18)17-8-3-5-10-19(17)20/h2-5,7-10,20-22H,6,11-14H2,1H3,(H,29,32)(H4,26,27,28)/t21-,22+/m1/s1
InChIKeyQUICGLNNPAUKED-YADHBBJMSA-N
MW463.54 g/mol
LogP1.75
Rot. Bonds7

About 9H-fluoren-9-ylmethyl (2S,5R)-5-acetyl-2-[3-(diaminomethylideneamino)propyl]-3-oxopiperazine-1-carboxylate

9H-fluoren-9-ylmethyl (2S,5R)-5-acetyl-2-[3-(diaminomethylideneamino)propyl]-3-oxopiperazine-1-carboxylate (PubChem CID 58488874) has the molecular formula C25H29N5O4 and a molecular weight of 463.54 g/mol. Its IUPAC name is 9H-fluoren-9-ylmethyl (2S,5R)-5-acetyl-2-[3-(diaminomethylideneamino)propyl]-3-oxopiperazine-1-carboxylate.

Molecular Properties

Compound Name9H-fluoren-9-ylmethyl (2S,5R)-5-acetyl-2-[3-(diaminomethylideneamino)propyl]-3-oxopiperazine-1-carboxylate
PubChem CID58488874
Molecular FormulaC25H29N5O4
Molecular Weight463.54 g/mol
Exact Mass463.22
IUPAC Name9H-fluoren-9-ylmethyl (2S,5R)-5-acetyl-2-[3-(diaminomethylideneamino)propyl]-3-oxopiperazine-1-carboxylate
SMILESCC(=O)[C@H]1CN(C(=O)OCC2c3ccccc3-c3ccccc32)[C@@H](CCCN=C(N)N)C(=O)N1
InChIInChI=1S/C25H29N5O4/c1-15(31)21-13-30(22(23(32)29-21)11-6-12-28-24(26)27)25(33)34-14-20-18-9-4-2-7-16(18)17-8-3-5-10-19(17)20/h2-5,7-10,20-22H,6,11-14H2,1H3,(H,29,32)(H4,26,27,28)/t21-,22+/m1/s1
InChIKeyQUICGLNNPAUKED-YADHBBJMSA-N
XLogP1.75
TPSA140.11 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500463.54
LogP ≤ 51.75
H-Bond Donors ≤ 53
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'}

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Related Compounds

9H-fluoren-9-ylmethyl (2R,5S)-5-acetyl-2-[3-(diaminomethylideneamino)propyl]-3-oxopiperazine-1-carboxylate
CID 58488860
(5S)-5-[3-(1-aminoethylideneamino)propyl]-N,4-dimethyl-6-oxopiperazine-2-carboxamide;(5S)-5-[3-(diaminomethylideneamino)propyl]-4-methyl-6-oxopiperazine-2-carboxamide;9H-fluoren-9-ylmethyl N-methylcarbamate;propanedial
CID 159059889
4-(9H-fluoren-9-ylmethoxycarbonyl)-6-oxopiperazine-2-carboxylic acid;2-propylguanidine
CID 143552679
(5S)-5-[3-(1-aminoethylideneamino)propyl]-N,4-dimethyl-6-oxopiperazine-2-carboxamide;(5S)-5-[3-(diaminomethylideneamino)propyl]-4-methyl-6-oxopiperazine-2-carboxamide;9H-fluoren-9-ylmethyl N-methylcarbamate;3-oxopentanal
CID 161327298
9H-fluoren-9-ylmethyl (2S,4R)-2,4-dimethylpyrrolidine-1-carboxylate
CID 58682773
1-O-(9H-fluoren-9-ylmethyl) 2-O-methyl (2S)-aziridine-1,2-dicarboxylate
CID 146517519
9H-fluoren-9-ylmethyl (2S,5R)-2-ethyl-5-methylpiperazine-1-carboxylate
CID 154574605
(2R)-4-(9H-fluoren-9-ylmethoxycarbonyl)-6-oxopiperazine-2-carboxylic acid
CID 166000842
9H-fluoren-9-ylmethyl 4-acetylpiperazine-1-carboxylate
CID 59751608
9H-fluoren-9-ylmethyl 2-(2-acetyloxyethyl)piperidine-1-carboxylate
CID 72747808
9H-fluoren-9-ylmethyl (4S)-4-(ethoxymethyl)-5-oxo-1,3-oxazolidine-3-carboxylate
CID 121333131
(2R)-6-(diaminomethylideneamino)-2-(9H-fluoren-9-ylmethoxycarbonylamino)hexanoic acid;hydrochloride
CID 122173526

Frequently Asked Questions

What is the IUPAC name of 9H-fluoren-9-ylmethyl (2S,5R)-5-acetyl-2-[3-(diaminomethylideneamino)propyl]-3-oxopiperazine-1-carboxylate?
The IUPAC name of 9H-fluoren-9-ylmethyl (2S,5R)-5-acetyl-2-[3-(diaminomethylideneamino)propyl]-3-oxopiperazine-1-carboxylate (CID 58488874) is 9H-fluoren-9-ylmethyl (2S,5R)-5-acetyl-2-[3-(diaminomethylideneamino)propyl]-3-oxopiperazine-1-carboxylate.
What is the SMILES notation for 9H-fluoren-9-ylmethyl (2S,5R)-5-acetyl-2-[3-(diaminomethylideneamino)propyl]-3-oxopiperazine-1-carboxylate?
The canonical SMILES for 9H-fluoren-9-ylmethyl (2S,5R)-5-acetyl-2-[3-(diaminomethylideneamino)propyl]-3-oxopiperazine-1-carboxylate is CC(=O)[C@H]1CN(C(=O)OCC2c3ccccc3-c3ccccc32)[C@@H](CCCN=C(N)N)C(=O)N1.
What is the InChIKey of 9H-fluoren-9-ylmethyl (2S,5R)-5-acetyl-2-[3-(diaminomethylideneamino)propyl]-3-oxopiperazine-1-carboxylate?
The InChIKey is QUICGLNNPAUKED-YADHBBJMSA-N. The full InChI is InChI=1S/C25H29N5O4/c1-15(31)21-13-30(22(23(32)29-21)11-6-12-28-24(26)27)25(33)34-14-20-18-9-4-2-7-16(18)17-8-3-5-10-19(17)20/h2-5,7-10,20-22H,6,11-14H2,1H3,(H,29,32)(H4,26,27,28)/t21-,22+/m1/s1.
What are the key properties of 9H-fluoren-9-ylmethyl (2S,5R)-5-acetyl-2-[3-(diaminomethylideneamino)propyl]-3-oxopiperazine-1-carboxylate?
9H-fluoren-9-ylmethyl (2S,5R)-5-acetyl-2-[3-(diaminomethylideneamino)propyl]-3-oxopiperazine-1-carboxylate has a molecular weight of 463.54 g/mol, XLogP of 1.75, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 9H-fluoren-9-ylmethyl (2S,5R)-5-acetyl-2-[3-(diaminomethylideneamino)propyl]-3-oxopiperazine-1-carboxylate is sourced from PubChem (CID 58488874), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).