(3R,5S)-3-amino-1-[(2S)-2-amino-5-(diaminomethylideneamino)pentanoyl]-5-(2-boronoethyl)piperidine-3-carboxylic acid

C14H29BN6O5 — CID 147109377

IUPAC(3R,5S)-3-amino-1-[(2S)-2-amino-5-(diaminomethylideneamino)pentanoyl]-5-(2-boronoethyl)piperidine-3-carboxylic acid
SMILESNC(N)=NCCC[C@H](N)C(=O)N1C[C@@H](CCB(O)O)C[C@](N)(C(=O)O)C1
InChIInChI=1S/C14H29BN6O5/c16-10(2-1-5-20-13(17)18)11(22)21-7-9(3-4-15(25)26)6-14(19,8-21)12(23)24/h9-10,25-26H,1-8,16,19H2,(H,23,24)(H4,17,18,20)/t9-,10-,14+/m0/s1
InChIKeyBMEXUFQWAIJXNV-PKFCDNJMSA-N
MW372.24 g/mol
LogP-3.14
Rot. Bonds9

About (3R,5S)-3-amino-1-[(2S)-2-amino-5-(diaminomethylideneamino)pentanoyl]-5-(2-boronoethyl)piperidine-3-carboxylic acid

(3R,5S)-3-amino-1-[(2S)-2-amino-5-(diaminomethylideneamino)pentanoyl]-5-(2-boronoethyl)piperidine-3-carboxylic acid (PubChem CID 147109377) has the molecular formula C14H29BN6O5 and a molecular weight of 372.24 g/mol. Its IUPAC name is (3R,5S)-3-amino-1-[(2S)-2-amino-5-(diaminomethylideneamino)pentanoyl]-5-(2-boronoethyl)piperidine-3-carboxylic acid.

Molecular Properties

Compound Name(3R,5S)-3-amino-1-[(2S)-2-amino-5-(diaminomethylideneamino)pentanoyl]-5-(2-boronoethyl)piperidine-3-carboxylic acid
PubChem CID147109377
Molecular FormulaC14H29BN6O5
Molecular Weight372.24 g/mol
Exact Mass372.23
IUPAC Name(3R,5S)-3-amino-1-[(2S)-2-amino-5-(diaminomethylideneamino)pentanoyl]-5-(2-boronoethyl)piperidine-3-carboxylic acid
SMILESNC(N)=NCCC[C@H](N)C(=O)N1C[C@@H](CCB(O)O)C[C@](N)(C(=O)O)C1
InChIInChI=1S/C14H29BN6O5/c16-10(2-1-5-20-13(17)18)11(22)21-7-9(3-4-15(25)26)6-14(19,8-21)12(23)24/h9-10,25-26H,1-8,16,19H2,(H,23,24)(H4,17,18,20)/t9-,10-,14+/m0/s1
InChIKeyBMEXUFQWAIJXNV-PKFCDNJMSA-N
XLogP-3.14
TPSA214.51 Ų
H-Bond Donors7
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500372.24
LogP ≤ 5-3.14
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 107

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 (3R,5S)-3-amino-1-[(2S)-2-amino-5-(diaminomethylideneamino)pentanoyl]-5-(2-boronoethyl)piperidine-3-carboxylic acid?
The IUPAC name of (3R,5S)-3-amino-1-[(2S)-2-amino-5-(diaminomethylideneamino)pentanoyl]-5-(2-boronoethyl)piperidine-3-carboxylic acid (CID 147109377) is (3R,5S)-3-amino-1-[(2S)-2-amino-5-(diaminomethylideneamino)pentanoyl]-5-(2-boronoethyl)piperidine-3-carboxylic acid.
What is the SMILES notation for (3R,5S)-3-amino-1-[(2S)-2-amino-5-(diaminomethylideneamino)pentanoyl]-5-(2-boronoethyl)piperidine-3-carboxylic acid?
The canonical SMILES for (3R,5S)-3-amino-1-[(2S)-2-amino-5-(diaminomethylideneamino)pentanoyl]-5-(2-boronoethyl)piperidine-3-carboxylic acid is NC(N)=NCCC[C@H](N)C(=O)N1C[C@@H](CCB(O)O)C[C@](N)(C(=O)O)C1.
What is the InChIKey of (3R,5S)-3-amino-1-[(2S)-2-amino-5-(diaminomethylideneamino)pentanoyl]-5-(2-boronoethyl)piperidine-3-carboxylic acid?
The InChIKey is BMEXUFQWAIJXNV-PKFCDNJMSA-N. The full InChI is InChI=1S/C14H29BN6O5/c16-10(2-1-5-20-13(17)18)11(22)21-7-9(3-4-15(25)26)6-14(19,8-21)12(23)24/h9-10,25-26H,1-8,16,19H2,(H,23,24)(H4,17,18,20)/t9-,10-,14+/m0/s1.
What are the key properties of (3R,5S)-3-amino-1-[(2S)-2-amino-5-(diaminomethylideneamino)pentanoyl]-5-(2-boronoethyl)piperidine-3-carboxylic acid?
(3R,5S)-3-amino-1-[(2S)-2-amino-5-(diaminomethylideneamino)pentanoyl]-5-(2-boronoethyl)piperidine-3-carboxylic acid has a molecular weight of 372.24 g/mol, XLogP of -3.14, 9 rotatable bonds, 7 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,5S)-3-amino-1-[(2S)-2-amino-5-(diaminomethylideneamino)pentanoyl]-5-(2-boronoethyl)piperidine-3-carboxylic acid is sourced from PubChem (CID 147109377), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).