3-[(4R)-4-amino-1-[(2S)-2,6-diaminohexanoyl]-4-(dihydroxymethyl)pyrrolidin-3-yl]propylboronic acid

C14H31BN4O5 — CID 142349396

IUPAC3-[(4R)-4-amino-1-[(2S)-2,6-diaminohexanoyl]-4-(dihydroxymethyl)pyrrolidin-3-yl]propylboronic acid
SMILESNCCCC[C@H](N)C(=O)N1CC(CCCB(O)O)[C@](N)(C(O)O)C1
InChIInChI=1S/C14H31BN4O5/c16-7-2-1-5-11(17)12(20)19-8-10(4-3-6-15(23)24)14(18,9-19)13(21)22/h10-11,13,21-24H,1-9,16-18H2/t10?,11-,14-/m0/s1
InChIKeySWKUZGGPKOSTCK-UCOFZHQHSA-N
MW346.24 g/mol
LogP-2.84
Rot. Bonds10

About 3-[(4R)-4-amino-1-[(2S)-2,6-diaminohexanoyl]-4-(dihydroxymethyl)pyrrolidin-3-yl]propylboronic acid

3-[(4R)-4-amino-1-[(2S)-2,6-diaminohexanoyl]-4-(dihydroxymethyl)pyrrolidin-3-yl]propylboronic acid (PubChem CID 142349396) has the molecular formula C14H31BN4O5 and a molecular weight of 346.24 g/mol. Its IUPAC name is 3-[(4R)-4-amino-1-[(2S)-2,6-diaminohexanoyl]-4-(dihydroxymethyl)pyrrolidin-3-yl]propylboronic acid.

Molecular Properties

Compound Name3-[(4R)-4-amino-1-[(2S)-2,6-diaminohexanoyl]-4-(dihydroxymethyl)pyrrolidin-3-yl]propylboronic acid
PubChem CID142349396
Molecular FormulaC14H31BN4O5
Molecular Weight346.24 g/mol
Exact Mass346.24
IUPAC Name3-[(4R)-4-amino-1-[(2S)-2,6-diaminohexanoyl]-4-(dihydroxymethyl)pyrrolidin-3-yl]propylboronic acid
SMILESNCCCC[C@H](N)C(=O)N1CC(CCCB(O)O)[C@](N)(C(O)O)C1
InChIInChI=1S/C14H31BN4O5/c16-7-2-1-5-11(17)12(20)19-8-10(4-3-6-15(23)24)14(18,9-19)13(21)22/h10-11,13,21-24H,1-9,16-18H2/t10?,11-,14-/m0/s1
InChIKeySWKUZGGPKOSTCK-UCOFZHQHSA-N
XLogP-2.84
TPSA179.29 Ų
H-Bond Donors7
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500346.24
LogP ≤ 5-2.84
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

(3R)-3-amino-4-(3-boronopropyl)-1-(2,5-diamino-5-oxopentanoyl)pyrrolidine-3-carboxylic acid
CID 174011888
(3R,4S)-3-amino-1-[1-(aminomethyl)cyclopropanecarbonyl]-4-(3-boronopropyl)pyrrolidine-3-carboxylic acid
CID 150388867
(3R,4S)-3-amino-4-(3-boronopropyl)-1-[(2S)-3-hydroxy-2-(methylamino)propanoyl]pyrrolidine-3-carboxylic acid
CID 171358323
(3S,4R)-1-(2-amino-4-carboxybutanoyl)-4-(3-boronopropyl)pyrrolidine-3-carboxylic acid
CID 145304748
(3R,4S)-3-amino-4-(3-boronopropyl)-1-(diaminomethylidenecarbamoyl)pyrrolidine-3-carboxylic acid
CID 158892011
1-[(2S)-2-amino-4-methylpentanoyl]-4-(3-boronopropyl)pyrrolidine-3-carboxylic acid
CID 147009421
(3R,5S)-3-amino-1-[(2S)-2-amino-3-hydroxypropanoyl]-5-(2-boronoethyl)piperidine-3-carboxylic acid
CID 148568500
(3R,5S)-3-amino-1-[(2R)-2-amino-3-sulfanylpropanoyl]-5-(2-boronoethyl)piperidine-3-carboxylic acid;dihydrochloride
CID 153436763
(3R,5S)-3-amino-1-[(2S)-2-amino-4-carboxybutanoyl]-5-(2-boronoethyl)piperidine-3-carboxylic acid;(3R,5S)-3-amino-1-[(2S)-2-amino-3-carboxypropanoyl]-5-(2-boronoethyl)piperidine-3-carboxylic acid
CID 161098779
1-(2-aminopropanoyl)-4-(3-boronopropyl)pyrrolidine-3-carboxylic acid
CID 145304739
(3R,5S)-3-amino-5-(2-boronoethyl)-1-[(2S)-2,4-diamino-4-oxobutanoyl]piperidine-3-carboxylic acid;dihydrochloride
CID 153436736
(3R,4S)-3-amino-4-(3-boronopropyl)-1-[(4-chlorophenyl)carbamoyl]pyrrolidine-3-carboxylic acid
CID 57331522

Frequently Asked Questions

What is the IUPAC name of 3-[(4R)-4-amino-1-[(2S)-2,6-diaminohexanoyl]-4-(dihydroxymethyl)pyrrolidin-3-yl]propylboronic acid?
The IUPAC name of 3-[(4R)-4-amino-1-[(2S)-2,6-diaminohexanoyl]-4-(dihydroxymethyl)pyrrolidin-3-yl]propylboronic acid (CID 142349396) is 3-[(4R)-4-amino-1-[(2S)-2,6-diaminohexanoyl]-4-(dihydroxymethyl)pyrrolidin-3-yl]propylboronic acid.
What is the SMILES notation for 3-[(4R)-4-amino-1-[(2S)-2,6-diaminohexanoyl]-4-(dihydroxymethyl)pyrrolidin-3-yl]propylboronic acid?
The canonical SMILES for 3-[(4R)-4-amino-1-[(2S)-2,6-diaminohexanoyl]-4-(dihydroxymethyl)pyrrolidin-3-yl]propylboronic acid is NCCCC[C@H](N)C(=O)N1CC(CCCB(O)O)[C@](N)(C(O)O)C1.
What is the InChIKey of 3-[(4R)-4-amino-1-[(2S)-2,6-diaminohexanoyl]-4-(dihydroxymethyl)pyrrolidin-3-yl]propylboronic acid?
The InChIKey is SWKUZGGPKOSTCK-UCOFZHQHSA-N. The full InChI is InChI=1S/C14H31BN4O5/c16-7-2-1-5-11(17)12(20)19-8-10(4-3-6-15(23)24)14(18,9-19)13(21)22/h10-11,13,21-24H,1-9,16-18H2/t10?,11-,14-/m0/s1.
What are the key properties of 3-[(4R)-4-amino-1-[(2S)-2,6-diaminohexanoyl]-4-(dihydroxymethyl)pyrrolidin-3-yl]propylboronic acid?
3-[(4R)-4-amino-1-[(2S)-2,6-diaminohexanoyl]-4-(dihydroxymethyl)pyrrolidin-3-yl]propylboronic acid has a molecular weight of 346.24 g/mol, XLogP of -2.84, 10 rotatable bonds, 7 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(4R)-4-amino-1-[(2S)-2,6-diaminohexanoyl]-4-(dihydroxymethyl)pyrrolidin-3-yl]propylboronic acid is sourced from PubChem (CID 142349396), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).