(3R)-3-amino-4-(3-boronopropyl)-1-(2,5-diamino-5-oxopentanoyl)pyrrolidine-3-carboxylic acid

C13H25BN4O6 — CID 174011888

IUPAC(3R)-3-amino-4-(3-boronopropyl)-1-(2,5-diamino-5-oxopentanoyl)pyrrolidine-3-carboxylic acid
SMILESNC(=O)CCC(N)C(=O)N1CC(CCCB(O)O)[C@](N)(C(=O)O)C1
InChIInChI=1S/C13H25BN4O6/c15-9(3-4-10(16)19)11(20)18-6-8(2-1-5-14(23)24)13(17,7-18)12(21)22/h8-9,23-24H,1-7,15,17H2,(H2,16,19)(H,21,22)/t8?,9?,13-/m0/s1
InChIKeyILGDQKFDABYYEF-RPTIHFLNSA-N
MW344.18 g/mol
LogP-2.93
Rot. Bonds9

About (3R)-3-amino-4-(3-boronopropyl)-1-(2,5-diamino-5-oxopentanoyl)pyrrolidine-3-carboxylic acid

(3R)-3-amino-4-(3-boronopropyl)-1-(2,5-diamino-5-oxopentanoyl)pyrrolidine-3-carboxylic acid (PubChem CID 174011888) has the molecular formula C13H25BN4O6 and a molecular weight of 344.18 g/mol. Its IUPAC name is (3R)-3-amino-4-(3-boronopropyl)-1-(2,5-diamino-5-oxopentanoyl)pyrrolidine-3-carboxylic acid.

Molecular Properties

Compound Name(3R)-3-amino-4-(3-boronopropyl)-1-(2,5-diamino-5-oxopentanoyl)pyrrolidine-3-carboxylic acid
PubChem CID174011888
Molecular FormulaC13H25BN4O6
Molecular Weight344.18 g/mol
Exact Mass344.19
IUPAC Name(3R)-3-amino-4-(3-boronopropyl)-1-(2,5-diamino-5-oxopentanoyl)pyrrolidine-3-carboxylic acid
SMILESNC(=O)CCC(N)C(=O)N1CC(CCCB(O)O)[C@](N)(C(=O)O)C1
InChIInChI=1S/C13H25BN4O6/c15-9(3-4-10(16)19)11(20)18-6-8(2-1-5-14(23)24)13(17,7-18)12(21)22/h8-9,23-24H,1-7,15,17H2,(H2,16,19)(H,21,22)/t8?,9?,13-/m0/s1
InChIKeyILGDQKFDABYYEF-RPTIHFLNSA-N
XLogP-2.93
TPSA193.20 Ų
H-Bond Donors6
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500344.18
LogP ≤ 5-2.93
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}

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Related Compounds

(3R,4S)-3-amino-4-(3-boronopropyl)-1-[(2S)-3-hydroxy-2-(methylamino)propanoyl]pyrrolidine-3-carboxylic acid
CID 171358323
(3R,4S)-3-amino-4-(3-boronopropyl)-1-(diaminomethylidenecarbamoyl)pyrrolidine-3-carboxylic acid
CID 158892011
(3R,4S)-3-amino-1-[1-(aminomethyl)cyclopropanecarbonyl]-4-(3-boronopropyl)pyrrolidine-3-carboxylic acid
CID 150388867
3-[(4R)-4-amino-1-[(2S)-2,6-diaminohexanoyl]-4-(dihydroxymethyl)pyrrolidin-3-yl]propylboronic acid
CID 142349396
(3R,4S)-3-amino-1-[(2-amino-2-oxoethyl)sulfamoyl]-4-(3-boronopropyl)pyrrolidine-3-carboxylic acid
CID 155627405
(3S,4R)-3-amino-1-[N'-(2-aminoacetyl)carbamimidoyl]-4-(3-boronopropyl)pyrrolidine-3-carboxylic acid;2,2,2-trifluoroacetic acid
CID 175775018
3-amino-4-(3-boronopropyl)-1-(4-methoxybenzoyl)pyrrolidine-3-carboxylic acid
CID 76513199
(3R,4S)-3-amino-4-(3-boronopropyl)-1-[(4-chlorophenyl)carbamoyl]pyrrolidine-3-carboxylic acid
CID 57331522
(3R,4R)-3-amino-1-(2-aminopropylsulfamoyl)-4-(3-boronopropyl)pyrrolidine-3-carboxylic acid
CID 155627365
acetic acid;(3R,4S)-3-amino-1-(4-amino-3-oxobutanimidoyl)-4-(3-boronopropyl)pyrrolidine-3-carboxylic acid
CID 167659147
(3R,4S)-3-amino-1-[[(1R,5S)-2-azatricyclo[5.1.0.03,5]octan-2-yl]sulfonyl]-4-(3-boronopropyl)pyrrolidine-3-carboxylic acid
CID 167585414
(3R,4S)-3-amino-1-[(2R)-2-amino-2-phenylethyl]-4-(3-boronopropyl)pyrrolidine-3-carboxylic acid
CID 155527210

Frequently Asked Questions

What is the IUPAC name of (3R)-3-amino-4-(3-boronopropyl)-1-(2,5-diamino-5-oxopentanoyl)pyrrolidine-3-carboxylic acid?
The IUPAC name of (3R)-3-amino-4-(3-boronopropyl)-1-(2,5-diamino-5-oxopentanoyl)pyrrolidine-3-carboxylic acid (CID 174011888) is (3R)-3-amino-4-(3-boronopropyl)-1-(2,5-diamino-5-oxopentanoyl)pyrrolidine-3-carboxylic acid.
What is the SMILES notation for (3R)-3-amino-4-(3-boronopropyl)-1-(2,5-diamino-5-oxopentanoyl)pyrrolidine-3-carboxylic acid?
The canonical SMILES for (3R)-3-amino-4-(3-boronopropyl)-1-(2,5-diamino-5-oxopentanoyl)pyrrolidine-3-carboxylic acid is NC(=O)CCC(N)C(=O)N1CC(CCCB(O)O)[C@](N)(C(=O)O)C1.
What is the InChIKey of (3R)-3-amino-4-(3-boronopropyl)-1-(2,5-diamino-5-oxopentanoyl)pyrrolidine-3-carboxylic acid?
The InChIKey is ILGDQKFDABYYEF-RPTIHFLNSA-N. The full InChI is InChI=1S/C13H25BN4O6/c15-9(3-4-10(16)19)11(20)18-6-8(2-1-5-14(23)24)13(17,7-18)12(21)22/h8-9,23-24H,1-7,15,17H2,(H2,16,19)(H,21,22)/t8?,9?,13-/m0/s1.
What are the key properties of (3R)-3-amino-4-(3-boronopropyl)-1-(2,5-diamino-5-oxopentanoyl)pyrrolidine-3-carboxylic acid?
(3R)-3-amino-4-(3-boronopropyl)-1-(2,5-diamino-5-oxopentanoyl)pyrrolidine-3-carboxylic acid has a molecular weight of 344.18 g/mol, XLogP of -2.93, 9 rotatable bonds, 6 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-3-amino-4-(3-boronopropyl)-1-(2,5-diamino-5-oxopentanoyl)pyrrolidine-3-carboxylic acid is sourced from PubChem (CID 174011888), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).