(3R,4S)-3-amino-4-(3-boronopropyl)-1-[2,3-diaminopropanoyl(1,3-oxazol-2-yl)sulfamoyl]pyrrolidine-3-carboxylic acid

C14H25BN6O8S — CID 164837378

IUPAC(3R,4S)-3-amino-4-(3-boronopropyl)-1-[2,3-diaminopropanoyl(1,3-oxazol-2-yl)sulfamoyl]pyrrolidine-3-carboxylic acid
SMILESNCC(N)C(=O)N(c1ncco1)S(=O)(=O)N1C[C@H](CCCB(O)O)[C@](N)(C(=O)O)C1
InChIInChI=1S/C14H25BN6O8S/c16-6-10(17)11(22)21(13-19-4-5-29-13)30(27,28)20-7-9(2-1-3-15(25)26)14(18,8-20)12(23)24/h4-5,9-10,25-26H,1-3,6-8,16-18H2,(H,23,24)/t9-,10?,14-/m0/s1
InChIKeyDNAKIWBMYQPPHL-GEPZPADCSA-N
MW448.27 g/mol
LogP-3.49
Rot. Bonds10

About (3R,4S)-3-amino-4-(3-boronopropyl)-1-[2,3-diaminopropanoyl(1,3-oxazol-2-yl)sulfamoyl]pyrrolidine-3-carboxylic acid

(3R,4S)-3-amino-4-(3-boronopropyl)-1-[2,3-diaminopropanoyl(1,3-oxazol-2-yl)sulfamoyl]pyrrolidine-3-carboxylic acid (PubChem CID 164837378) has the molecular formula C14H25BN6O8S and a molecular weight of 448.27 g/mol. Its IUPAC name is (3R,4S)-3-amino-4-(3-boronopropyl)-1-[2,3-diaminopropanoyl(1,3-oxazol-2-yl)sulfamoyl]pyrrolidine-3-carboxylic acid.

Molecular Properties

Compound Name(3R,4S)-3-amino-4-(3-boronopropyl)-1-[2,3-diaminopropanoyl(1,3-oxazol-2-yl)sulfamoyl]pyrrolidine-3-carboxylic acid
PubChem CID164837378
Molecular FormulaC14H25BN6O8S
Molecular Weight448.27 g/mol
Exact Mass448.15
IUPAC Name(3R,4S)-3-amino-4-(3-boronopropyl)-1-[2,3-diaminopropanoyl(1,3-oxazol-2-yl)sulfamoyl]pyrrolidine-3-carboxylic acid
SMILESNCC(N)C(=O)N(c1ncco1)S(=O)(=O)N1C[C@H](CCCB(O)O)[C@](N)(C(=O)O)C1
InChIInChI=1S/C14H25BN6O8S/c16-6-10(17)11(22)21(13-19-4-5-29-13)30(27,28)20-7-9(2-1-3-15(25)26)14(18,8-20)12(23)24/h4-5,9-10,25-26H,1-3,6-8,16-18H2,(H,23,24)/t9-,10?,14-/m0/s1
InChIKeyDNAKIWBMYQPPHL-GEPZPADCSA-N
XLogP-3.49
TPSA239.54 Ų
H-Bond Donors6
H-Bond Acceptors11
Rotatable Bonds10
Heavy Atoms30
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500448.27
LogP ≤ 5-3.49
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (3R,4S)-3-amino-4-(3-boronopropyl)-1-[2,3-diaminopropanoyl(1,3-oxazol-2-yl)sulfamoyl]pyrrolidine-3-carboxylic acid?
The IUPAC name of (3R,4S)-3-amino-4-(3-boronopropyl)-1-[2,3-diaminopropanoyl(1,3-oxazol-2-yl)sulfamoyl]pyrrolidine-3-carboxylic acid (CID 164837378) is (3R,4S)-3-amino-4-(3-boronopropyl)-1-[2,3-diaminopropanoyl(1,3-oxazol-2-yl)sulfamoyl]pyrrolidine-3-carboxylic acid.
What is the SMILES notation for (3R,4S)-3-amino-4-(3-boronopropyl)-1-[2,3-diaminopropanoyl(1,3-oxazol-2-yl)sulfamoyl]pyrrolidine-3-carboxylic acid?
The canonical SMILES for (3R,4S)-3-amino-4-(3-boronopropyl)-1-[2,3-diaminopropanoyl(1,3-oxazol-2-yl)sulfamoyl]pyrrolidine-3-carboxylic acid is NCC(N)C(=O)N(c1ncco1)S(=O)(=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-[2,3-diaminopropanoyl(1,3-oxazol-2-yl)sulfamoyl]pyrrolidine-3-carboxylic acid?
The InChIKey is DNAKIWBMYQPPHL-GEPZPADCSA-N. The full InChI is InChI=1S/C14H25BN6O8S/c16-6-10(17)11(22)21(13-19-4-5-29-13)30(27,28)20-7-9(2-1-3-15(25)26)14(18,8-20)12(23)24/h4-5,9-10,25-26H,1-3,6-8,16-18H2,(H,23,24)/t9-,10?,14-/m0/s1.
What are the key properties of (3R,4S)-3-amino-4-(3-boronopropyl)-1-[2,3-diaminopropanoyl(1,3-oxazol-2-yl)sulfamoyl]pyrrolidine-3-carboxylic acid?
(3R,4S)-3-amino-4-(3-boronopropyl)-1-[2,3-diaminopropanoyl(1,3-oxazol-2-yl)sulfamoyl]pyrrolidine-3-carboxylic acid has a molecular weight of 448.27 g/mol, XLogP of -3.49, 10 rotatable bonds, 6 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,4S)-3-amino-4-(3-boronopropyl)-1-[2,3-diaminopropanoyl(1,3-oxazol-2-yl)sulfamoyl]pyrrolidine-3-carboxylic acid is sourced from PubChem (CID 164837378), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).