(2S,5R)-5-[3-(diaminomethylideneamino)propyl]-4-(9H-fluoren-9-ylmethoxycarbonyl)-6-oxopiperazine-2-carboxylic acid

C24H27N5O5 — CID 24897329

IUPAC(2S,5R)-5-[3-(diaminomethylideneamino)propyl]-4-(9H-fluoren-9-ylmethoxycarbonyl)-6-oxopiperazine-2-carboxylic acid
SMILESNC(N)=NCCC[C@@H]1C(=O)N[C@H](C(=O)O)CN1C(=O)OCC1c2ccccc2-c2ccccc21
InChIInChI=1S/C24H27N5O5/c25-23(26)27-11-5-10-20-21(30)28-19(22(31)32)12-29(20)24(33)34-13-18-16-8-3-1-6-14(16)15-7-2-4-9-17(15)18/h1-4,6-9,18-20H,5,10-13H2,(H,28,30)(H,31,32)(H4,25,26,27)/t19-,20+/m0/s1
InChIKeyVVMKXKBQSOIALS-VQTJNVASSA-N
MW465.51 g/mol
LogP1.24
Rot. Bonds7

About (2S,5R)-5-[3-(diaminomethylideneamino)propyl]-4-(9H-fluoren-9-ylmethoxycarbonyl)-6-oxopiperazine-2-carboxylic acid

(2S,5R)-5-[3-(diaminomethylideneamino)propyl]-4-(9H-fluoren-9-ylmethoxycarbonyl)-6-oxopiperazine-2-carboxylic acid (PubChem CID 24897329) has the molecular formula C24H27N5O5 and a molecular weight of 465.51 g/mol. Its IUPAC name is (2S,5R)-5-[3-(diaminomethylideneamino)propyl]-4-(9H-fluoren-9-ylmethoxycarbonyl)-6-oxopiperazine-2-carboxylic acid.

Molecular Properties

Compound Name(2S,5R)-5-[3-(diaminomethylideneamino)propyl]-4-(9H-fluoren-9-ylmethoxycarbonyl)-6-oxopiperazine-2-carboxylic acid
PubChem CID24897329
Molecular FormulaC24H27N5O5
Molecular Weight465.51 g/mol
Exact Mass465.20
IUPAC Name(2S,5R)-5-[3-(diaminomethylideneamino)propyl]-4-(9H-fluoren-9-ylmethoxycarbonyl)-6-oxopiperazine-2-carboxylic acid
SMILESNC(N)=NCCC[C@@H]1C(=O)N[C@H](C(=O)O)CN1C(=O)OCC1c2ccccc2-c2ccccc21
InChIInChI=1S/C24H27N5O5/c25-23(26)27-11-5-10-20-21(30)28-19(22(31)32)12-29(20)24(33)34-13-18-16-8-3-1-6-14(16)15-7-2-4-9-17(15)18/h1-4,6-9,18-20H,5,10-13H2,(H,28,30)(H,31,32)(H4,25,26,27)/t19-,20+/m0/s1
InChIKeyVVMKXKBQSOIALS-VQTJNVASSA-N
XLogP1.24
TPSA160.34 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500465.51
LogP ≤ 51.24
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'}

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Frequently Asked Questions

What is the IUPAC name of (2S,5R)-5-[3-(diaminomethylideneamino)propyl]-4-(9H-fluoren-9-ylmethoxycarbonyl)-6-oxopiperazine-2-carboxylic acid?
The IUPAC name of (2S,5R)-5-[3-(diaminomethylideneamino)propyl]-4-(9H-fluoren-9-ylmethoxycarbonyl)-6-oxopiperazine-2-carboxylic acid (CID 24897329) is (2S,5R)-5-[3-(diaminomethylideneamino)propyl]-4-(9H-fluoren-9-ylmethoxycarbonyl)-6-oxopiperazine-2-carboxylic acid.
What is the SMILES notation for (2S,5R)-5-[3-(diaminomethylideneamino)propyl]-4-(9H-fluoren-9-ylmethoxycarbonyl)-6-oxopiperazine-2-carboxylic acid?
The canonical SMILES for (2S,5R)-5-[3-(diaminomethylideneamino)propyl]-4-(9H-fluoren-9-ylmethoxycarbonyl)-6-oxopiperazine-2-carboxylic acid is NC(N)=NCCC[C@@H]1C(=O)N[C@H](C(=O)O)CN1C(=O)OCC1c2ccccc2-c2ccccc21.
What is the InChIKey of (2S,5R)-5-[3-(diaminomethylideneamino)propyl]-4-(9H-fluoren-9-ylmethoxycarbonyl)-6-oxopiperazine-2-carboxylic acid?
The InChIKey is VVMKXKBQSOIALS-VQTJNVASSA-N. The full InChI is InChI=1S/C24H27N5O5/c25-23(26)27-11-5-10-20-21(30)28-19(22(31)32)12-29(20)24(33)34-13-18-16-8-3-1-6-14(16)15-7-2-4-9-17(15)18/h1-4,6-9,18-20H,5,10-13H2,(H,28,30)(H,31,32)(H4,25,26,27)/t19-,20+/m0/s1.
What are the key properties of (2S,5R)-5-[3-(diaminomethylideneamino)propyl]-4-(9H-fluoren-9-ylmethoxycarbonyl)-6-oxopiperazine-2-carboxylic acid?
(2S,5R)-5-[3-(diaminomethylideneamino)propyl]-4-(9H-fluoren-9-ylmethoxycarbonyl)-6-oxopiperazine-2-carboxylic acid has a molecular weight of 465.51 g/mol, XLogP of 1.24, 7 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,5R)-5-[3-(diaminomethylideneamino)propyl]-4-(9H-fluoren-9-ylmethoxycarbonyl)-6-oxopiperazine-2-carboxylic acid is sourced from PubChem (CID 24897329), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).