[1-[[(2S)-1-acetylpyrrolidine-2-carbonyl]amino]-4-(diaminomethylideneamino)butyl]boronic acid

C12H24BN5O4 — CID 15295705

IUPAC[1-[[(2S)-1-acetylpyrrolidine-2-carbonyl]amino]-4-(diaminomethylideneamino)butyl]boronic acid
SMILESCC(=O)N1CCC[C@H]1C(=O)NC(CCCN=C(N)N)B(O)O
InChIInChI=1S/C12H24BN5O4/c1-8(19)18-7-3-4-9(18)11(20)17-10(13(21)22)5-2-6-16-12(14)15/h9-10,21-22H,2-7H2,1H3,(H,17,20)(H4,14,15,16)/t9-,10?/m0/s1
InChIKeyBIDABHUSFRQVKW-RGURZIINSA-N
MW313.17 g/mol
LogP-2.45
Rot. Bonds7

About [1-[[(2S)-1-acetylpyrrolidine-2-carbonyl]amino]-4-(diaminomethylideneamino)butyl]boronic acid

[1-[[(2S)-1-acetylpyrrolidine-2-carbonyl]amino]-4-(diaminomethylideneamino)butyl]boronic acid (PubChem CID 15295705) has the molecular formula C12H24BN5O4 and a molecular weight of 313.17 g/mol. Its IUPAC name is [1-[[(2S)-1-acetylpyrrolidine-2-carbonyl]amino]-4-(diaminomethylideneamino)butyl]boronic acid.

Molecular Properties

Compound Name[1-[[(2S)-1-acetylpyrrolidine-2-carbonyl]amino]-4-(diaminomethylideneamino)butyl]boronic acid
PubChem CID15295705
Molecular FormulaC12H24BN5O4
Molecular Weight313.17 g/mol
Exact Mass313.19
IUPAC Name[1-[[(2S)-1-acetylpyrrolidine-2-carbonyl]amino]-4-(diaminomethylideneamino)butyl]boronic acid
SMILESCC(=O)N1CCC[C@H]1C(=O)NC(CCCN=C(N)N)B(O)O
InChIInChI=1S/C12H24BN5O4/c1-8(19)18-7-3-4-9(18)11(20)17-10(13(21)22)5-2-6-16-12(14)15/h9-10,21-22H,2-7H2,1H3,(H,17,20)(H4,14,15,16)/t9-,10?/m0/s1
InChIKeyBIDABHUSFRQVKW-RGURZIINSA-N
XLogP-2.45
TPSA154.27 Ų
H-Bond Donors5
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.17
LogP ≤ 5-2.45
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', '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 [1-[[(2S)-1-acetylpyrrolidine-2-carbonyl]amino]-4-(diaminomethylideneamino)butyl]boronic acid?
The IUPAC name of [1-[[(2S)-1-acetylpyrrolidine-2-carbonyl]amino]-4-(diaminomethylideneamino)butyl]boronic acid (CID 15295705) is [1-[[(2S)-1-acetylpyrrolidine-2-carbonyl]amino]-4-(diaminomethylideneamino)butyl]boronic acid.
What is the SMILES notation for [1-[[(2S)-1-acetylpyrrolidine-2-carbonyl]amino]-4-(diaminomethylideneamino)butyl]boronic acid?
The canonical SMILES for [1-[[(2S)-1-acetylpyrrolidine-2-carbonyl]amino]-4-(diaminomethylideneamino)butyl]boronic acid is CC(=O)N1CCC[C@H]1C(=O)NC(CCCN=C(N)N)B(O)O.
What is the InChIKey of [1-[[(2S)-1-acetylpyrrolidine-2-carbonyl]amino]-4-(diaminomethylideneamino)butyl]boronic acid?
The InChIKey is BIDABHUSFRQVKW-RGURZIINSA-N. The full InChI is InChI=1S/C12H24BN5O4/c1-8(19)18-7-3-4-9(18)11(20)17-10(13(21)22)5-2-6-16-12(14)15/h9-10,21-22H,2-7H2,1H3,(H,17,20)(H4,14,15,16)/t9-,10?/m0/s1.
What are the key properties of [1-[[(2S)-1-acetylpyrrolidine-2-carbonyl]amino]-4-(diaminomethylideneamino)butyl]boronic acid?
[1-[[(2S)-1-acetylpyrrolidine-2-carbonyl]amino]-4-(diaminomethylideneamino)butyl]boronic acid has a molecular weight of 313.17 g/mol, XLogP of -2.45, 7 rotatable bonds, 5 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[[(2S)-1-acetylpyrrolidine-2-carbonyl]amino]-4-(diaminomethylideneamino)butyl]boronic acid is sourced from PubChem (CID 15295705), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).