(3R,4S)-3-amino-4-(3-boronopropyl)-1-(diaminomethylidenecarbamoyl)pyrrolidine-3-carboxylic acid

C10H20BN5O5 — CID 158892011

IUPAC(3R,4S)-3-amino-4-(3-boronopropyl)-1-(diaminomethylidenecarbamoyl)pyrrolidine-3-carboxylic acid
SMILESNC(N)=NC(=O)N1C[C@H](CCCB(O)O)[C@](N)(C(=O)O)C1
InChIInChI=1S/C10H20BN5O5/c12-8(13)15-9(19)16-4-6(2-1-3-11(20)21)10(14,5-16)7(17)18/h6,20-21H,1-5,14H2,(H,17,18)(H4,12,13,15,19)/t6-,10-/m0/s1
InChIKeyJEIYDPMXDYRRTG-WKEGUHRASA-N
MW301.11 g/mol
LogP-2.65
Rot. Bonds5

About (3R,4S)-3-amino-4-(3-boronopropyl)-1-(diaminomethylidenecarbamoyl)pyrrolidine-3-carboxylic acid

(3R,4S)-3-amino-4-(3-boronopropyl)-1-(diaminomethylidenecarbamoyl)pyrrolidine-3-carboxylic acid (PubChem CID 158892011) has the molecular formula C10H20BN5O5 and a molecular weight of 301.11 g/mol. Its IUPAC name is (3R,4S)-3-amino-4-(3-boronopropyl)-1-(diaminomethylidenecarbamoyl)pyrrolidine-3-carboxylic acid.

Molecular Properties

Compound Name(3R,4S)-3-amino-4-(3-boronopropyl)-1-(diaminomethylidenecarbamoyl)pyrrolidine-3-carboxylic acid
PubChem CID158892011
Molecular FormulaC10H20BN5O5
Molecular Weight301.11 g/mol
Exact Mass301.16
IUPAC Name(3R,4S)-3-amino-4-(3-boronopropyl)-1-(diaminomethylidenecarbamoyl)pyrrolidine-3-carboxylic acid
SMILESNC(N)=NC(=O)N1C[C@H](CCCB(O)O)[C@](N)(C(=O)O)C1
InChIInChI=1S/C10H20BN5O5/c12-8(13)15-9(19)16-4-6(2-1-3-11(20)21)10(14,5-16)7(17)18/h6,20-21H,1-5,14H2,(H,17,18)(H4,12,13,15,19)/t6-,10-/m0/s1
InChIKeyJEIYDPMXDYRRTG-WKEGUHRASA-N
XLogP-2.65
TPSA188.49 Ų
H-Bond Donors6
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500301.11
LogP ≤ 5-2.65
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'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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Related Compounds

(3S,4R)-3-amino-1-[N'-(2-aminoacetyl)carbamimidoyl]-4-(3-boronopropyl)pyrrolidine-3-carboxylic acid;2,2,2-trifluoroacetic acid
CID 175775018
(3R,4S)-3-amino-1-[1-(aminomethyl)cyclopropanecarbonyl]-4-(3-boronopropyl)pyrrolidine-3-carboxylic acid
CID 150388867
(3R)-3-amino-4-(3-boronopropyl)-1-(2,5-diamino-5-oxopentanoyl)pyrrolidine-3-carboxylic acid
CID 174011888
(3R,4S)-3-amino-4-(3-boronopropyl)-1-[(2S)-3-hydroxy-2-(methylamino)propanoyl]pyrrolidine-3-carboxylic acid
CID 171358323
(3R,4S)-3-amino-1-[(2-amino-2-oxoethyl)sulfamoyl]-4-(3-boronopropyl)pyrrolidine-3-carboxylic acid
CID 155627405
(3R,4S)-3-amino-4-(3-boronopropyl)-1-[(4-chlorophenyl)carbamoyl]pyrrolidine-3-carboxylic acid
CID 57331522
3-amino-4-(3-boronopropyl)-1-(4-methoxybenzoyl)pyrrolidine-3-carboxylic acid
CID 76513199
(3R,4S)-3-amino-1-[(2R)-2-aminopropyl]-4-(3-boronopropyl)pyrrolidine-3-carboxylic acid
CID 155545744
acetic acid;(3R,4S)-3-amino-1-(4-amino-3-oxobutanimidoyl)-4-(3-boronopropyl)pyrrolidine-3-carboxylic acid
CID 167659147
(3R,4R)-3-amino-1-(2-aminopropylsulfamoyl)-4-(3-boronopropyl)pyrrolidine-3-carboxylic acid
CID 155627365
(3R,4S)-3-amino-1-[[(1R,2R)-2-amino-1,2-dimethylcyclopropyl]sulfamoyl]-4-(3-boronopropyl)pyrrolidine-3-carboxylic acid
CID 164837402
(3S,4R)-3-amino-1-[(3-amino-2,3-dimethylbutan-2-yl)sulfamoyl]-4-(3-boronopropyl)pyrrolidine-3-carboxylic acid
CID 175775109

Frequently Asked Questions

What is the IUPAC name of (3R,4S)-3-amino-4-(3-boronopropyl)-1-(diaminomethylidenecarbamoyl)pyrrolidine-3-carboxylic acid?
The IUPAC name of (3R,4S)-3-amino-4-(3-boronopropyl)-1-(diaminomethylidenecarbamoyl)pyrrolidine-3-carboxylic acid (CID 158892011) is (3R,4S)-3-amino-4-(3-boronopropyl)-1-(diaminomethylidenecarbamoyl)pyrrolidine-3-carboxylic acid.
What is the SMILES notation for (3R,4S)-3-amino-4-(3-boronopropyl)-1-(diaminomethylidenecarbamoyl)pyrrolidine-3-carboxylic acid?
The canonical SMILES for (3R,4S)-3-amino-4-(3-boronopropyl)-1-(diaminomethylidenecarbamoyl)pyrrolidine-3-carboxylic acid is NC(N)=NC(=O)N1C[C@H](CCCB(O)O)[C@](N)(C(=O)O)C1.
What is the InChIKey of (3R,4S)-3-amino-4-(3-boronopropyl)-1-(diaminomethylidenecarbamoyl)pyrrolidine-3-carboxylic acid?
The InChIKey is JEIYDPMXDYRRTG-WKEGUHRASA-N. The full InChI is InChI=1S/C10H20BN5O5/c12-8(13)15-9(19)16-4-6(2-1-3-11(20)21)10(14,5-16)7(17)18/h6,20-21H,1-5,14H2,(H,17,18)(H4,12,13,15,19)/t6-,10-/m0/s1.
What are the key properties of (3R,4S)-3-amino-4-(3-boronopropyl)-1-(diaminomethylidenecarbamoyl)pyrrolidine-3-carboxylic acid?
(3R,4S)-3-amino-4-(3-boronopropyl)-1-(diaminomethylidenecarbamoyl)pyrrolidine-3-carboxylic acid has a molecular weight of 301.11 g/mol, XLogP of -2.65, 5 rotatable bonds, 6 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,4S)-3-amino-4-(3-boronopropyl)-1-(diaminomethylidenecarbamoyl)pyrrolidine-3-carboxylic acid is sourced from PubChem (CID 158892011), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).