(3R,4S)-3-amino-1-[2-aminoethyl(2,2-difluoroethyl)sulfamoyl]-4-(3-boronopropyl)pyrrolidine-3-carboxylic acid;(3R,4S)-3-amino-1-[2-aminoethyl(2-fluoroethyl)sulfamoyl]-4-(3-boronopropyl)pyrrolidine-3-carboxylic acid;(3R,4S)-3-amino-1-[2-aminoethyl(1,3-oxazol-2-yl)sulfamoyl]-4-(3-boronopropyl)pyrrolidine-3-carboxylic acid;(3R,4S)-3-amino-1-[2-aminoethyl(pyrrolidin-3-yl)sulfamoyl]-4-(3-boronopropyl)pyrrolidine-3-carboxylic acid;(3R,4S)-3-amino-1-[2-aminoethyl(2,2,2-trifluoroethyl)sulfamoyl]-4-(3-boronopropyl)pyrrolidine-3-carboxylic acid

C63H129B5F6N22O31S5 — CID 167667046

IUPAC(3R,4S)-3-amino-1-[2-aminoethyl(2,2-difluoroethyl)sulfamoyl]-4-(3-boronopropyl)pyrrolidine-3-carboxylic acid;(3R,4S)-3-amino-1-[2-aminoethyl(2-fluoroethyl)sulfamoyl]-4-(3-boronopropyl)pyrrolidine-3-carboxylic acid;(3R,4S)-3-amino-1-[2-aminoethyl(1,3-oxazol-2-yl)sulfamoyl]-4-(3-boronopropyl)pyrrolidine-3-carboxylic acid;(3R,4S)-3-amino-1-[2-aminoethyl(pyrrolidin-3-yl)sulfamoyl]-4-(3-boronopropyl)pyrrolidine-3-carboxylic acid;(3R,4S)-3-amino-1-[2-aminoethyl(2,2,2-trifluoroethyl)sulfamoyl]-4-(3-boronopropyl)pyrrolidine-3-carboxylic acid
SMILESNCCN(C1CCNC1)S(=O)(=O)N1C[C@H](CCCB(O)O)[C@](N)(C(=O)O)C1.NCCN(CC(F)(F)F)S(=O)(=O)N1C[C@H](CCCB(O)O)[C@](N)(C(=O)O)C1.NCCN(CC(F)F)S(=O)(=O)N1C[C@H](CCCB(O)O)[C@](N)(C(=O)O)C1.NCCN(CCF)S(=O)(=O)N1C[C@H](CCCB(O)O)[C@](N)(C(=O)O)C1.NCCN(c1ncco1)S(=O)(=O)N1C[C@H](CCCB(O)O)[C@](N)(C(=O)O)C1
InChIInChI=1S/C14H30BN5O6S.C13H24BN5O7S.C12H24BF3N4O6S.C12H25BF2N4O6S.C12H26BFN4O6S/c16-5-7-20(12-3-6-18-8-12)27(25,26)19-9-11(2-1-4-15(23)24)14(17,10-19)13(21)22;15-4-6-19(12-17-5-7-26-12)27(24,25)18-8-10(2-1-3-14(22)23)13(16,9-18)11(20)21;14-12(15,16)8-19(5-4-17)27(25,26)20-6-9(2-1-3-13(23)24)11(18,7-20)10(21)22;14-10(15)7-18(5-4-16)26(24,25)19-6-9(2-1-3-13(22)23)12(17,8-19)11(20)21;14-4-6-17(7-5-15)25(23,24)18-8-10(2-1-3-13(21)22)12(16,9-18)11(19)20/h11-12,18,23-24H,1-10,16-17H2,(H,21,22);5,7,10,22-23H,1-4,6,8-9,15-16H2,(H,20,21);9,23-24H,1-8,17-18H2,(H,21,22);9-10,22-23H,1-8,16-17H2,(H,20,21);10,21-22H,1-9,15-16H2,(H,19,20)/t11-,12?,14-;10-,13-;9-,11-;9-,12-;10-,12-/m00000/s1
InChIKeySUFNGWWKWBQTJE-SUKYVNDVSA-N
MW2019.23 g/mol
LogP-12.35
Rot. Bonds52

About (3R,4S)-3-amino-1-[2-aminoethyl(2,2-difluoroethyl)sulfamoyl]-4-(3-boronopropyl)pyrrolidine-3-carboxylic acid;(3R,4S)-3-amino-1-[2-aminoethyl(2-fluoroethyl)sulfamoyl]-4-(3-boronopropyl)pyrrolidine-3-carboxylic acid;(3R,4S)-3-amino-1-[2-aminoethyl(1,3-oxazol-2-yl)sulfamoyl]-4-(3-boronopropyl)pyrrolidine-3-carboxylic acid;(3R,4S)-3-amino-1-[2-aminoethyl(pyrrolidin-3-yl)sulfamoyl]-4-(3-boronopropyl)pyrrolidine-3-carboxylic acid;(3R,4S)-3-amino-1-[2-aminoethyl(2,2,2-trifluoroethyl)sulfamoyl]-4-(3-boronopropyl)pyrrolidine-3-carboxylic acid

(3R,4S)-3-amino-1-[2-aminoethyl(2,2-difluoroethyl)sulfamoyl]-4-(3-boronopropyl)pyrrolidine-3-carboxylic acid;(3R,4S)-3-amino-1-[2-aminoethyl(2-fluoroethyl)sulfamoyl]-4-(3-boronopropyl)pyrrolidine-3-carboxylic acid;(3R,4S)-3-amino-1-[2-aminoethyl(1,3-oxazol-2-yl)sulfamoyl]-4-(3-boronopropyl)pyrrolidine-3-carboxylic acid;(3R,4S)-3-amino-1-[2-aminoethyl(pyrrolidin-3-yl)sulfamoyl]-4-(3-boronopropyl)pyrrolidine-3-carboxylic acid;(3R,4S)-3-amino-1-[2-aminoethyl(2,2,2-trifluoroethyl)sulfamoyl]-4-(3-boronopropyl)pyrrolidine-3-carboxylic acid (PubChem CID 167667046) has the molecular formula C63H129B5F6N22O31S5 and a molecular weight of 2019.23 g/mol. Its IUPAC name is (3R,4S)-3-amino-1-[2-aminoethyl(2,2-difluoroethyl)sulfamoyl]-4-(3-boronopropyl)pyrrolidine-3-carboxylic acid;(3R,4S)-3-amino-1-[2-aminoethyl(2-fluoroethyl)sulfamoyl]-4-(3-boronopropyl)pyrrolidine-3-carboxylic acid;(3R,4S)-3-amino-1-[2-aminoethyl(1,3-oxazol-2-yl)sulfamoyl]-4-(3-boronopropyl)pyrrolidine-3-carboxylic acid;(3R,4S)-3-amino-1-[2-aminoethyl(pyrrolidin-3-yl)sulfamoyl]-4-(3-boronopropyl)pyrrolidine-3-carboxylic acid;(3R,4S)-3-amino-1-[2-aminoethyl(2,2,2-trifluoroethyl)sulfamoyl]-4-(3-boronopropyl)pyrrolidine-3-carboxylic acid.

Molecular Properties

Compound Name(3R,4S)-3-amino-1-[2-aminoethyl(2,2-difluoroethyl)sulfamoyl]-4-(3-boronopropyl)pyrrolidine-3-carboxylic acid;(3R,4S)-3-amino-1-[2-aminoethyl(2-fluoroethyl)sulfamoyl]-4-(3-boronopropyl)pyrrolidine-3-carboxylic acid;(3R,4S)-3-amino-1-[2-aminoethyl(1,3-oxazol-2-yl)sulfamoyl]-4-(3-boronopropyl)pyrrolidine-3-carboxylic acid;(3R,4S)-3-amino-1-[2-aminoethyl(pyrrolidin-3-yl)sulfamoyl]-4-(3-boronopropyl)pyrrolidine-3-carboxylic acid;(3R,4S)-3-amino-1-[2-aminoethyl(2,2,2-trifluoroethyl)sulfamoyl]-4-(3-boronopropyl)pyrrolidine-3-carboxylic acid
PubChem CID167667046
Molecular FormulaC63H129B5F6N22O31S5
Molecular Weight2019.23 g/mol
Exact Mass2018.82
IUPAC Name(3R,4S)-3-amino-1-[2-aminoethyl(2,2-difluoroethyl)sulfamoyl]-4-(3-boronopropyl)pyrrolidine-3-carboxylic acid;(3R,4S)-3-amino-1-[2-aminoethyl(2-fluoroethyl)sulfamoyl]-4-(3-boronopropyl)pyrrolidine-3-carboxylic acid;(3R,4S)-3-amino-1-[2-aminoethyl(1,3-oxazol-2-yl)sulfamoyl]-4-(3-boronopropyl)pyrrolidine-3-carboxylic acid;(3R,4S)-3-amino-1-[2-aminoethyl(pyrrolidin-3-yl)sulfamoyl]-4-(3-boronopropyl)pyrrolidine-3-carboxylic acid;(3R,4S)-3-amino-1-[2-aminoethyl(2,2,2-trifluoroethyl)sulfamoyl]-4-(3-boronopropyl)pyrrolidine-3-carboxylic acid
SMILESNCCN(C1CCNC1)S(=O)(=O)N1C[C@H](CCCB(O)O)[C@](N)(C(=O)O)C1.NCCN(CC(F)(F)F)S(=O)(=O)N1C[C@H](CCCB(O)O)[C@](N)(C(=O)O)C1.NCCN(CC(F)F)S(=O)(=O)N1C[C@H](CCCB(O)O)[C@](N)(C(=O)O)C1.NCCN(CCF)S(=O)(=O)N1C[C@H](CCCB(O)O)[C@](N)(C(=O)O)C1.NCCN(c1ncco1)S(=O)(=O)N1C[C@H](CCCB(O)O)[C@](N)(C(=O)O)C1
InChIInChI=1S/C14H30BN5O6S.C13H24BN5O7S.C12H24BF3N4O6S.C12H25BF2N4O6S.C12H26BFN4O6S/c16-5-7-20(12-3-6-18-8-12)27(25,26)19-9-11(2-1-4-15(23)24)14(17,10-19)13(21)22;15-4-6-19(12-17-5-7-26-12)27(24,25)18-8-10(2-1-3-14(22)23)13(16,9-18)11(20)21;14-12(15,16)8-19(5-4-17)27(25,26)20-6-9(2-1-3-13(23)24)11(18,7-20)10(21)22;14-10(15)7-18(5-4-16)26(24,25)19-6-9(2-1-3-13(22)23)12(17,8-19)11(20)21;14-4-6-17(7-5-15)25(23,24)18-8-10(2-1-3-13(21)22)12(16,9-18)11(19)20/h11-12,18,23-24H,1-10,16-17H2,(H,21,22);5,7,10,22-23H,1-4,6,8-9,15-16H2,(H,20,21);9,23-24H,1-8,17-18H2,(H,21,22);9-10,22-23H,1-8,16-17H2,(H,20,21);10,21-22H,1-9,15-16H2,(H,19,20)/t11-,12?,14-;10-,13-;9-,11-;9-,12-;10-,12-/m00000/s1
InChIKeySUFNGWWKWBQTJE-SUKYVNDVSA-N
XLogP-12.35
TPSA890.16 Ų
H-Bond Donors26
H-Bond Acceptors38
Rotatable Bonds52
Heavy Atoms132
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5002019.23
LogP ≤ 5-12.35
H-Bond Donors ≤ 526
H-Bond Acceptors ≤ 1038

Computed Properties (RDKit)

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

Analyze (3R,4S)-3-amino-1-[2-aminoethyl(2,2-difluoroethyl)sulfamoyl]-4-(3-boronopropyl)pyrrolidine-3-carboxylic acid;(3R,4S)-3-amino-1-[2-aminoethyl(2-fluoroethyl)sulfamoyl]-4-(3-boronopropyl)pyrrolidine-3-carboxylic acid;(3R,4S)-3-amino-1-[2-aminoethyl(1,3-oxazol-2-yl)sulfamoyl]-4-(3-boronopropyl)pyrrolidine-3-carboxylic acid;(3R,4S)-3-amino-1-[2-aminoethyl(pyrrolidin-3-yl)sulfamoyl]-4-(3-boronopropyl)pyrrolidine-3-carboxylic acid;(3R,4S)-3-amino-1-[2-aminoethyl(2,2,2-trifluoroethyl)sulfamoyl]-4-(3-boronopropyl)pyrrolidine-3-carboxylic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3R,4S)-3-amino-1-[2-aminoethyl(2,2-difluoroethyl)sulfamoyl]-4-(3-boronopropyl)pyrrolidine-3-carboxylic acid;(3R,4S)-3-amino-1-[2-aminoethyl(2-fluoroethyl)sulfamoyl]-4-(3-boronopropyl)pyrrolidine-3-carboxylic acid;(3R,4S)-3-amino-1-[2-aminoethyl(1,3-oxazol-2-yl)sulfamoyl]-4-(3-boronopropyl)pyrrolidine-3-carboxylic acid;(3R,4S)-3-amino-1-[2-aminoethyl(pyrrolidin-3-yl)sulfamoyl]-4-(3-boronopropyl)pyrrolidine-3-carboxylic acid;(3R,4S)-3-amino-1-[2-aminoethyl(2,2,2-trifluoroethyl)sulfamoyl]-4-(3-boronopropyl)pyrrolidine-3-carboxylic acid?
The IUPAC name of (3R,4S)-3-amino-1-[2-aminoethyl(2,2-difluoroethyl)sulfamoyl]-4-(3-boronopropyl)pyrrolidine-3-carboxylic acid;(3R,4S)-3-amino-1-[2-aminoethyl(2-fluoroethyl)sulfamoyl]-4-(3-boronopropyl)pyrrolidine-3-carboxylic acid;(3R,4S)-3-amino-1-[2-aminoethyl(1,3-oxazol-2-yl)sulfamoyl]-4-(3-boronopropyl)pyrrolidine-3-carboxylic acid;(3R,4S)-3-amino-1-[2-aminoethyl(pyrrolidin-3-yl)sulfamoyl]-4-(3-boronopropyl)pyrrolidine-3-carboxylic acid;(3R,4S)-3-amino-1-[2-aminoethyl(2,2,2-trifluoroethyl)sulfamoyl]-4-(3-boronopropyl)pyrrolidine-3-carboxylic acid (CID 167667046) is (3R,4S)-3-amino-1-[2-aminoethyl(2,2-difluoroethyl)sulfamoyl]-4-(3-boronopropyl)pyrrolidine-3-carboxylic acid;(3R,4S)-3-amino-1-[2-aminoethyl(2-fluoroethyl)sulfamoyl]-4-(3-boronopropyl)pyrrolidine-3-carboxylic acid;(3R,4S)-3-amino-1-[2-aminoethyl(1,3-oxazol-2-yl)sulfamoyl]-4-(3-boronopropyl)pyrrolidine-3-carboxylic acid;(3R,4S)-3-amino-1-[2-aminoethyl(pyrrolidin-3-yl)sulfamoyl]-4-(3-boronopropyl)pyrrolidine-3-carboxylic acid;(3R,4S)-3-amino-1-[2-aminoethyl(2,2,2-trifluoroethyl)sulfamoyl]-4-(3-boronopropyl)pyrrolidine-3-carboxylic acid.
What is the SMILES notation for (3R,4S)-3-amino-1-[2-aminoethyl(2,2-difluoroethyl)sulfamoyl]-4-(3-boronopropyl)pyrrolidine-3-carboxylic acid;(3R,4S)-3-amino-1-[2-aminoethyl(2-fluoroethyl)sulfamoyl]-4-(3-boronopropyl)pyrrolidine-3-carboxylic acid;(3R,4S)-3-amino-1-[2-aminoethyl(1,3-oxazol-2-yl)sulfamoyl]-4-(3-boronopropyl)pyrrolidine-3-carboxylic acid;(3R,4S)-3-amino-1-[2-aminoethyl(pyrrolidin-3-yl)sulfamoyl]-4-(3-boronopropyl)pyrrolidine-3-carboxylic acid;(3R,4S)-3-amino-1-[2-aminoethyl(2,2,2-trifluoroethyl)sulfamoyl]-4-(3-boronopropyl)pyrrolidine-3-carboxylic acid?
The canonical SMILES for (3R,4S)-3-amino-1-[2-aminoethyl(2,2-difluoroethyl)sulfamoyl]-4-(3-boronopropyl)pyrrolidine-3-carboxylic acid;(3R,4S)-3-amino-1-[2-aminoethyl(2-fluoroethyl)sulfamoyl]-4-(3-boronopropyl)pyrrolidine-3-carboxylic acid;(3R,4S)-3-amino-1-[2-aminoethyl(1,3-oxazol-2-yl)sulfamoyl]-4-(3-boronopropyl)pyrrolidine-3-carboxylic acid;(3R,4S)-3-amino-1-[2-aminoethyl(pyrrolidin-3-yl)sulfamoyl]-4-(3-boronopropyl)pyrrolidine-3-carboxylic acid;(3R,4S)-3-amino-1-[2-aminoethyl(2,2,2-trifluoroethyl)sulfamoyl]-4-(3-boronopropyl)pyrrolidine-3-carboxylic acid is NCCN(C1CCNC1)S(=O)(=O)N1C[C@H](CCCB(O)O)[C@](N)(C(=O)O)C1.NCCN(CC(F)(F)F)S(=O)(=O)N1C[C@H](CCCB(O)O)[C@](N)(C(=O)O)C1.NCCN(CC(F)F)S(=O)(=O)N1C[C@H](CCCB(O)O)[C@](N)(C(=O)O)C1.NCCN(CCF)S(=O)(=O)N1C[C@H](CCCB(O)O)[C@](N)(C(=O)O)C1.NCCN(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-1-[2-aminoethyl(2,2-difluoroethyl)sulfamoyl]-4-(3-boronopropyl)pyrrolidine-3-carboxylic acid;(3R,4S)-3-amino-1-[2-aminoethyl(2-fluoroethyl)sulfamoyl]-4-(3-boronopropyl)pyrrolidine-3-carboxylic acid;(3R,4S)-3-amino-1-[2-aminoethyl(1,3-oxazol-2-yl)sulfamoyl]-4-(3-boronopropyl)pyrrolidine-3-carboxylic acid;(3R,4S)-3-amino-1-[2-aminoethyl(pyrrolidin-3-yl)sulfamoyl]-4-(3-boronopropyl)pyrrolidine-3-carboxylic acid;(3R,4S)-3-amino-1-[2-aminoethyl(2,2,2-trifluoroethyl)sulfamoyl]-4-(3-boronopropyl)pyrrolidine-3-carboxylic acid?
The InChIKey is SUFNGWWKWBQTJE-SUKYVNDVSA-N. The full InChI is InChI=1S/C14H30BN5O6S.C13H24BN5O7S.C12H24BF3N4O6S.C12H25BF2N4O6S.C12H26BFN4O6S/c16-5-7-20(12-3-6-18-8-12)27(25,26)19-9-11(2-1-4-15(23)24)14(17,10-19)13(21)22;15-4-6-19(12-17-5-7-26-12)27(24,25)18-8-10(2-1-3-14(22)23)13(16,9-18)11(20)21;14-12(15,16)8-19(5-4-17)27(25,26)20-6-9(2-1-3-13(23)24)11(18,7-20)10(21)22;14-10(15)7-18(5-4-16)26(24,25)19-6-9(2-1-3-13(22)23)12(17,8-19)11(20)21;14-4-6-17(7-5-15)25(23,24)18-8-10(2-1-3-13(21)22)12(16,9-18)11(19)20/h11-12,18,23-24H,1-10,16-17H2,(H,21,22);5,7,10,22-23H,1-4,6,8-9,15-16H2,(H,20,21);9,23-24H,1-8,17-18H2,(H,21,22);9-10,22-23H,1-8,16-17H2,(H,20,21);10,21-22H,1-9,15-16H2,(H,19,20)/t11-,12?,14-;10-,13-;9-,11-;9-,12-;10-,12-/m00000/s1.
What are the key properties of (3R,4S)-3-amino-1-[2-aminoethyl(2,2-difluoroethyl)sulfamoyl]-4-(3-boronopropyl)pyrrolidine-3-carboxylic acid;(3R,4S)-3-amino-1-[2-aminoethyl(2-fluoroethyl)sulfamoyl]-4-(3-boronopropyl)pyrrolidine-3-carboxylic acid;(3R,4S)-3-amino-1-[2-aminoethyl(1,3-oxazol-2-yl)sulfamoyl]-4-(3-boronopropyl)pyrrolidine-3-carboxylic acid;(3R,4S)-3-amino-1-[2-aminoethyl(pyrrolidin-3-yl)sulfamoyl]-4-(3-boronopropyl)pyrrolidine-3-carboxylic acid;(3R,4S)-3-amino-1-[2-aminoethyl(2,2,2-trifluoroethyl)sulfamoyl]-4-(3-boronopropyl)pyrrolidine-3-carboxylic acid?
(3R,4S)-3-amino-1-[2-aminoethyl(2,2-difluoroethyl)sulfamoyl]-4-(3-boronopropyl)pyrrolidine-3-carboxylic acid;(3R,4S)-3-amino-1-[2-aminoethyl(2-fluoroethyl)sulfamoyl]-4-(3-boronopropyl)pyrrolidine-3-carboxylic acid;(3R,4S)-3-amino-1-[2-aminoethyl(1,3-oxazol-2-yl)sulfamoyl]-4-(3-boronopropyl)pyrrolidine-3-carboxylic acid;(3R,4S)-3-amino-1-[2-aminoethyl(pyrrolidin-3-yl)sulfamoyl]-4-(3-boronopropyl)pyrrolidine-3-carboxylic acid;(3R,4S)-3-amino-1-[2-aminoethyl(2,2,2-trifluoroethyl)sulfamoyl]-4-(3-boronopropyl)pyrrolidine-3-carboxylic acid has a molecular weight of 2019.23 g/mol, XLogP of -12.35, 52 rotatable bonds, 26 hydrogen bond donors, and 38 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,4S)-3-amino-1-[2-aminoethyl(2,2-difluoroethyl)sulfamoyl]-4-(3-boronopropyl)pyrrolidine-3-carboxylic acid;(3R,4S)-3-amino-1-[2-aminoethyl(2-fluoroethyl)sulfamoyl]-4-(3-boronopropyl)pyrrolidine-3-carboxylic acid;(3R,4S)-3-amino-1-[2-aminoethyl(1,3-oxazol-2-yl)sulfamoyl]-4-(3-boronopropyl)pyrrolidine-3-carboxylic acid;(3R,4S)-3-amino-1-[2-aminoethyl(pyrrolidin-3-yl)sulfamoyl]-4-(3-boronopropyl)pyrrolidine-3-carboxylic acid;(3R,4S)-3-amino-1-[2-aminoethyl(2,2,2-trifluoroethyl)sulfamoyl]-4-(3-boronopropyl)pyrrolidine-3-carboxylic acid is sourced from PubChem (CID 167667046), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).