[(2R,4S)-1-[(2S)-2-amino-5-(diaminomethylideneamino)pentanoyl]-4-hydroxypyrrolidin-2-yl]boronic acid

C10H22BN5O4 — CID 70690676

IUPAC[(2R,4S)-1-[(2S)-2-amino-5-(diaminomethylideneamino)pentanoyl]-4-hydroxypyrrolidin-2-yl]boronic acid
SMILESNC(N)=NCCC[C@H](N)C(=O)N1C[C@@H](O)C[C@H]1B(O)O
InChIInChI=1S/C10H22BN5O4/c12-7(2-1-3-15-10(13)14)9(18)16-5-6(17)4-8(16)11(19)20/h6-8,17,19-20H,1-5,12H2,(H4,13,14,15)/t6-,7-,8-/m0/s1
InChIKeyMPJMFYXQDLKORA-FXQIFTODSA-N
MW287.13 g/mol
LogP-3.66
Rot. Bonds6

About [(2R,4S)-1-[(2S)-2-amino-5-(diaminomethylideneamino)pentanoyl]-4-hydroxypyrrolidin-2-yl]boronic acid

[(2R,4S)-1-[(2S)-2-amino-5-(diaminomethylideneamino)pentanoyl]-4-hydroxypyrrolidin-2-yl]boronic acid (PubChem CID 70690676) has the molecular formula C10H22BN5O4 and a molecular weight of 287.13 g/mol. Its IUPAC name is [(2R,4S)-1-[(2S)-2-amino-5-(diaminomethylideneamino)pentanoyl]-4-hydroxypyrrolidin-2-yl]boronic acid.

Molecular Properties

Compound Name[(2R,4S)-1-[(2S)-2-amino-5-(diaminomethylideneamino)pentanoyl]-4-hydroxypyrrolidin-2-yl]boronic acid
PubChem CID70690676
Molecular FormulaC10H22BN5O4
Molecular Weight287.13 g/mol
Exact Mass287.18
IUPAC Name[(2R,4S)-1-[(2S)-2-amino-5-(diaminomethylideneamino)pentanoyl]-4-hydroxypyrrolidin-2-yl]boronic acid
SMILESNC(N)=NCCC[C@H](N)C(=O)N1C[C@@H](O)C[C@H]1B(O)O
InChIInChI=1S/C10H22BN5O4/c12-7(2-1-3-15-10(13)14)9(18)16-5-6(17)4-8(16)11(19)20/h6-8,17,19-20H,1-5,12H2,(H4,13,14,15)/t6-,7-,8-/m0/s1
InChIKeyMPJMFYXQDLKORA-FXQIFTODSA-N
XLogP-3.66
TPSA171.42 Ų
H-Bond Donors6
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500287.13
LogP ≤ 5-3.66
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 106

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 [(2R,4S)-1-[(2S)-2-amino-5-(diaminomethylideneamino)pentanoyl]-4-hydroxypyrrolidin-2-yl]boronic acid?
The IUPAC name of [(2R,4S)-1-[(2S)-2-amino-5-(diaminomethylideneamino)pentanoyl]-4-hydroxypyrrolidin-2-yl]boronic acid (CID 70690676) is [(2R,4S)-1-[(2S)-2-amino-5-(diaminomethylideneamino)pentanoyl]-4-hydroxypyrrolidin-2-yl]boronic acid.
What is the SMILES notation for [(2R,4S)-1-[(2S)-2-amino-5-(diaminomethylideneamino)pentanoyl]-4-hydroxypyrrolidin-2-yl]boronic acid?
The canonical SMILES for [(2R,4S)-1-[(2S)-2-amino-5-(diaminomethylideneamino)pentanoyl]-4-hydroxypyrrolidin-2-yl]boronic acid is NC(N)=NCCC[C@H](N)C(=O)N1C[C@@H](O)C[C@H]1B(O)O.
What is the InChIKey of [(2R,4S)-1-[(2S)-2-amino-5-(diaminomethylideneamino)pentanoyl]-4-hydroxypyrrolidin-2-yl]boronic acid?
The InChIKey is MPJMFYXQDLKORA-FXQIFTODSA-N. The full InChI is InChI=1S/C10H22BN5O4/c12-7(2-1-3-15-10(13)14)9(18)16-5-6(17)4-8(16)11(19)20/h6-8,17,19-20H,1-5,12H2,(H4,13,14,15)/t6-,7-,8-/m0/s1.
What are the key properties of [(2R,4S)-1-[(2S)-2-amino-5-(diaminomethylideneamino)pentanoyl]-4-hydroxypyrrolidin-2-yl]boronic acid?
[(2R,4S)-1-[(2S)-2-amino-5-(diaminomethylideneamino)pentanoyl]-4-hydroxypyrrolidin-2-yl]boronic acid has a molecular weight of 287.13 g/mol, XLogP of -3.66, 6 rotatable bonds, 6 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,4S)-1-[(2S)-2-amino-5-(diaminomethylideneamino)pentanoyl]-4-hydroxypyrrolidin-2-yl]boronic acid is sourced from PubChem (CID 70690676), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).