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

C16H28BN5O7S — CID 164837484

IUPAC(3R,4S)-3-amino-1-[1-(1-aminocyclopropyl)ethyl-(1,3-oxazol-2-yl)sulfamoyl]-4-(3-boronopropyl)pyrrolidine-3-carboxylic acid
SMILESCC(N(c1ncco1)S(=O)(=O)N1C[C@H](CCCB(O)O)[C@](N)(C(=O)O)C1)C1(N)CC1
InChIInChI=1S/C16H28BN5O7S/c1-11(15(18)4-5-15)22(14-20-7-8-29-14)30(27,28)21-9-12(3-2-6-17(25)26)16(19,10-21)13(23)24/h7-8,11-12,25-26H,2-6,9-10,18-19H2,1H3,(H,23,24)/t11?,12-,16-/m0/s1
InChIKeyCMLHAZHAKSCPFA-GAKQDWLJSA-N
MW445.31 g/mol
LogP-1.43
Rot. Bonds10

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

(3R,4S)-3-amino-1-[1-(1-aminocyclopropyl)ethyl-(1,3-oxazol-2-yl)sulfamoyl]-4-(3-boronopropyl)pyrrolidine-3-carboxylic acid (PubChem CID 164837484) has the molecular formula C16H28BN5O7S and a molecular weight of 445.31 g/mol. Its IUPAC name is (3R,4S)-3-amino-1-[1-(1-aminocyclopropyl)ethyl-(1,3-oxazol-2-yl)sulfamoyl]-4-(3-boronopropyl)pyrrolidine-3-carboxylic acid.

Molecular Properties

Compound Name(3R,4S)-3-amino-1-[1-(1-aminocyclopropyl)ethyl-(1,3-oxazol-2-yl)sulfamoyl]-4-(3-boronopropyl)pyrrolidine-3-carboxylic acid
PubChem CID164837484
Molecular FormulaC16H28BN5O7S
Molecular Weight445.31 g/mol
Exact Mass445.18
IUPAC Name(3R,4S)-3-amino-1-[1-(1-aminocyclopropyl)ethyl-(1,3-oxazol-2-yl)sulfamoyl]-4-(3-boronopropyl)pyrrolidine-3-carboxylic acid
SMILESCC(N(c1ncco1)S(=O)(=O)N1C[C@H](CCCB(O)O)[C@](N)(C(=O)O)C1)C1(N)CC1
InChIInChI=1S/C16H28BN5O7S/c1-11(15(18)4-5-15)22(14-20-7-8-29-14)30(27,28)21-9-12(3-2-6-17(25)26)16(19,10-21)13(23)24/h7-8,11-12,25-26H,2-6,9-10,18-19H2,1H3,(H,23,24)/t11?,12-,16-/m0/s1
InChIKeyCMLHAZHAKSCPFA-GAKQDWLJSA-N
XLogP-1.43
TPSA196.45 Ų
H-Bond Donors5
H-Bond Acceptors9
Rotatable Bonds10
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.31
LogP ≤ 5-1.43
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 109

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-1-[1-(1-aminocyclopropyl)ethyl-(1,3-oxazol-2-yl)sulfamoyl]-4-(3-boronopropyl)pyrrolidine-3-carboxylic acid?
The IUPAC name of (3R,4S)-3-amino-1-[1-(1-aminocyclopropyl)ethyl-(1,3-oxazol-2-yl)sulfamoyl]-4-(3-boronopropyl)pyrrolidine-3-carboxylic acid (CID 164837484) is (3R,4S)-3-amino-1-[1-(1-aminocyclopropyl)ethyl-(1,3-oxazol-2-yl)sulfamoyl]-4-(3-boronopropyl)pyrrolidine-3-carboxylic acid.
What is the SMILES notation for (3R,4S)-3-amino-1-[1-(1-aminocyclopropyl)ethyl-(1,3-oxazol-2-yl)sulfamoyl]-4-(3-boronopropyl)pyrrolidine-3-carboxylic acid?
The canonical SMILES for (3R,4S)-3-amino-1-[1-(1-aminocyclopropyl)ethyl-(1,3-oxazol-2-yl)sulfamoyl]-4-(3-boronopropyl)pyrrolidine-3-carboxylic acid is CC(N(c1ncco1)S(=O)(=O)N1C[C@H](CCCB(O)O)[C@](N)(C(=O)O)C1)C1(N)CC1.
What is the InChIKey of (3R,4S)-3-amino-1-[1-(1-aminocyclopropyl)ethyl-(1,3-oxazol-2-yl)sulfamoyl]-4-(3-boronopropyl)pyrrolidine-3-carboxylic acid?
The InChIKey is CMLHAZHAKSCPFA-GAKQDWLJSA-N. The full InChI is InChI=1S/C16H28BN5O7S/c1-11(15(18)4-5-15)22(14-20-7-8-29-14)30(27,28)21-9-12(3-2-6-17(25)26)16(19,10-21)13(23)24/h7-8,11-12,25-26H,2-6,9-10,18-19H2,1H3,(H,23,24)/t11?,12-,16-/m0/s1.
What are the key properties of (3R,4S)-3-amino-1-[1-(1-aminocyclopropyl)ethyl-(1,3-oxazol-2-yl)sulfamoyl]-4-(3-boronopropyl)pyrrolidine-3-carboxylic acid?
(3R,4S)-3-amino-1-[1-(1-aminocyclopropyl)ethyl-(1,3-oxazol-2-yl)sulfamoyl]-4-(3-boronopropyl)pyrrolidine-3-carboxylic acid has a molecular weight of 445.31 g/mol, XLogP of -1.43, 10 rotatable bonds, 5 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,4S)-3-amino-1-[1-(1-aminocyclopropyl)ethyl-(1,3-oxazol-2-yl)sulfamoyl]-4-(3-boronopropyl)pyrrolidine-3-carboxylic acid is sourced from PubChem (CID 164837484), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).