3-[(3S,4R)-4-amino-1-[[1-(aminomethyl)-2,2-difluorocyclopropyl]sulfamoyl]pyrrolidin-3-yl]propylboronic acid;3-[(3S,4R)-4-amino-1-[[1-(aminomethyl)-2,2,3,3-tetrafluorocyclopropyl]sulfamoyl]pyrrolidin-3-yl]propylboronic acid;(3R,4S)-3-amino-1-[[(3R,4R)-4-aminopyrrolidin-3-yl]sulfamoyl]-4-(3-boronopropyl)pyrrolidine-3-carboxylic acid;(3R,4S)-3-amino-4-(3-boronopropyl)-1-(1,6-diazaspiro[3.3]heptan-1-ylsulfonyl)pyrrolidine-3-carboxylic acid;(3R,4S)-3-amino-4-(3-boronopropyl)-1-(1,6-diazaspiro[3.3]heptan-6-ylsulfonyl)pyrrolidine-3-carboxylic acid;bis(carbon dioxide)

C62H120B5F6N21O30S5 — CID 167593418

About 3-[(3S,4R)-4-amino-1-[[1-(aminomethyl)-2,2-difluorocyclopropyl]sulfamoyl]pyrrolidin-3-yl]propylboronic acid;3-[(3S,4R)-4-amino-1-[[1-(aminomethyl)-2,2,3,3-tetrafluorocyclopropyl]sulfamoyl]pyrrolidin-3-yl]propylboronic acid;(3R,4S)-3-amino-1-[[(3R,4R)-4-aminopyrrolidin-3-yl]sulfamoyl]-4-(3-boronopropyl)pyrrolidine-3-carboxylic acid;(3R,4S)-3-amino-4-(3-boronopropyl)-1-(1,6-diazaspiro[3.3]heptan-1-ylsulfonyl)pyrrolidine-3-carboxylic acid;(3R,4S)-3-amino-4-(3-boronopropyl)-1-(1,6-diazaspiro[3.3]heptan-6-ylsulfonyl)pyrrolidine-3-carboxylic acid;bis(carbon dioxide)

3-[(3S,4R)-4-amino-1-[[1-(aminomethyl)-2,2-difluorocyclopropyl]sulfamoyl]pyrrolidin-3-yl]propylboronic acid;3-[(3S,4R)-4-amino-1-[[1-(aminomethyl)-2,2,3,3-tetrafluorocyclopropyl]sulfamoyl]pyrrolidin-3-yl]propylboronic acid;(3R,4S)-3-amino-1-[[(3R,4R)-4-aminopyrrolidin-3-yl]sulfamoyl]-4-(3-boronopropyl)pyrrolidine-3-carboxylic acid;(3R,4S)-3-amino-4-(3-boronopropyl)-1-(1,6-diazaspiro[3.3]heptan-1-ylsulfonyl)pyrrolidine-3-carboxylic acid;(3R,4S)-3-amino-4-(3-boronopropyl)-1-(1,6-diazaspiro[3.3]heptan-6-ylsulfonyl)pyrrolidine-3-carboxylic acid;bis(carbon dioxide) (PubChem CID 167593418) has the molecular formula C62H120B5F6N21O30S5 and a molecular weight of 1968.14 g/mol. Its IUPAC name is 3-[(3S,4R)-4-amino-1-[[1-(aminomethyl)-2,2-difluorocyclopropyl]sulfamoyl]pyrrolidin-3-yl]propylboronic acid;3-[(3S,4R)-4-amino-1-[[1-(aminomethyl)-2,2,3,3-tetrafluorocyclopropyl]sulfamoyl]pyrrolidin-3-yl]propylboronic acid;(3R,4S)-3-amino-1-[[(3R,4R)-4-aminopyrrolidin-3-yl]sulfamoyl]-4-(3-boronopropyl)pyrrolidine-3-carboxylic acid;(3R,4S)-3-amino-4-(3-boronopropyl)-1-(1,6-diazaspiro[3.3]heptan-1-ylsulfonyl)pyrrolidine-3-carboxylic acid;(3R,4S)-3-amino-4-(3-boronopropyl)-1-(1,6-diazaspiro[3.3]heptan-6-ylsulfonyl)pyrrolidine-3-carboxylic acid;bis(carbon dioxide).

Molecular Properties

• Compound Name: 3-[(3S,4R)-4-amino-1-[[1-(aminomethyl)-2,2-difluorocyclopropyl]sulfamoyl]pyrrolidin-3-yl]propylboronic acid;3-[(3S,4R)-4-amino-1-[[1-(aminomethyl)-2,2,3,3-tetrafluorocyclopropyl]sulfamoyl]pyrrolidin-3-yl]propylboronic acid;(3R,4S)-3-amino-1-[[(3R,4R)-4-aminopyrrolidin-3-yl]sulfamoyl]-4-(3-boronopropyl)pyrrolidine-3-carboxylic acid;(3R,4S)-3-amino-4-(3-boronopropyl)-1-(1,6-diazaspiro[3.3]heptan-1-ylsulfonyl)pyrrolidine-3-carboxylic acid;(3R,4S)-3-amino-4-(3-boronopropyl)-1-(1,6-diazaspiro[3.3]heptan-6-ylsulfonyl)pyrrolidine-3-carboxylic acid;bis(carbon dioxide)
• PubChem CID: 167593418
• Molecular Formula: C62H120B5F6N21O30S5
• Molecular Weight: 1968.14 g/mol
• Exact Mass: 1967.75
• IUPAC Name: 3-[(3S,4R)-4-amino-1-[[1-(aminomethyl)-2,2-difluorocyclopropyl]sulfamoyl]pyrrolidin-3-yl]propylboronic acid;3-[(3S,4R)-4-amino-1-[[1-(aminomethyl)-2,2,3,3-tetrafluorocyclopropyl]sulfamoyl]pyrrolidin-3-yl]propylboronic acid;(3R,4S)-3-amino-1-[[(3R,4R)-4-aminopyrrolidin-3-yl]sulfamoyl]-4-(3-boronopropyl)pyrrolidine-3-carboxylic acid;(3R,4S)-3-amino-4-(3-boronopropyl)-1-(1,6-diazaspiro[3.3]heptan-1-ylsulfonyl)pyrrolidine-3-carboxylic acid;(3R,4S)-3-amino-4-(3-boronopropyl)-1-(1,6-diazaspiro[3.3]heptan-6-ylsulfonyl)pyrrolidine-3-carboxylic acid;bis(carbon dioxide)
• SMILES: NCC1(NS(=O)(=O)N2C[C@H](CCCB(O)O)[C@@H](N)C2)C(F)(F)C1(F)F.NCC1(NS(=O)(=O)N2C[C@H](CCCB(O)O)[C@@H](N)C2)CC1(F)F.N[C@@H]1CNC[C@H]1NS(=O)(=O)N1C[C@H](CCCB(O)O)[C@](N)(C(=O)O)C1.N[C@@]1(C(=O)O)CN(S(=O)(=O)N2CC3(CCN3)C2)C[C@@H]1CCCB(O)O.N[C@@]1(C(=O)O)CN(S(=O)(=O)N2CCC23CNC3)C[C@@H]1CCCB(O)O.O=C=O.O=C=O
• InChI: InChI=1S/2C13H25BN4O6S.C12H26BN5O6S.C11H21BF4N4O4S.C11H23BF2N4O4S.2CO2/c15-13(11(19)20)9-17(6-10(13)2-1-4-14(21)22)25(23,24)18-5-3-12(18)7-16-8-12;15-13(11(19)20)9-17(6-10(13)2-1-4-14(21)22)25(23,24)18-7-12(8-18)3-5-16-12;14-9-4-16-5-10(9)17-25(23,24)18-6-8(2-1-3-13(21)22)12(15,7-18)11(19)20;13-10(14)9(6-17,11(10,15)16)19-25(23,24)20-4-7(8(18)5-20)2-1-3-12(21)22;13-11(14)6-10(11,7-15)17-23(21,22)18-4-8(9(16)5-18)2-1-3-12(19)20;2*2-1-3/h2*10,16,21-22H,1-9,15H2,(H,19,20);8-10,16-17,21-22H,1-7,14-15H2,(H,19,20);7-8,19,21-22H,1-6,17-18H2;8-9,17,19-20H,1-7,15-16H2;;/t2*10-,13-;8-,9+,10+,12-;7-,8-;8-,9-,10?;;/m00000../s1
• InChIKey: ISGPENXWCIEBIZ-QUYCQVKUSA-N
• XLogP: -14.20
• TPSA: 856.20 Ų
• H-Bond Donors: 27
• H-Bond Acceptors: 38
• Rotatable Bonds: 38
• Heavy Atoms: 129
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1968.14
LogP ≤ 5	-14.20
H-Bond Donors ≤ 5	27
H-Bond Acceptors ≤ 10	38

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-[(3S,4R)-4-amino-1-[[1-(aminomethyl)-2,2-difluorocyclopropyl]sulfamoyl]pyrrolidin-3-yl]propylboronic acid;3-[(3S,4R)-4-amino-1-[[1-(aminomethyl)-2,2,3,3-tetrafluorocyclopropyl]sulfamoyl]pyrrolidin-3-yl]propylboronic acid;(3R,4S)-3-amino-1-[[(3R,4R)-4-aminopyrrolidin-3-yl]sulfamoyl]-4-(3-boronopropyl)pyrrolidine-3-carboxylic acid;(3R,4S)-3-amino-4-(3-boronopropyl)-1-(1,6-diazaspiro[3.3]heptan-1-ylsulfonyl)pyrrolidine-3-carboxylic acid;(3R,4S)-3-amino-4-(3-boronopropyl)-1-(1,6-diazaspiro[3.3]heptan-6-ylsulfonyl)pyrrolidine-3-carboxylic acid;bis(carbon dioxide)?

The IUPAC name of 3-[(3S,4R)-4-amino-1-[[1-(aminomethyl)-2,2-difluorocyclopropyl]sulfamoyl]pyrrolidin-3-yl]propylboronic acid;3-[(3S,4R)-4-amino-1-[[1-(aminomethyl)-2,2,3,3-tetrafluorocyclopropyl]sulfamoyl]pyrrolidin-3-yl]propylboronic acid;(3R,4S)-3-amino-1-[[(3R,4R)-4-aminopyrrolidin-3-yl]sulfamoyl]-4-(3-boronopropyl)pyrrolidine-3-carboxylic acid;(3R,4S)-3-amino-4-(3-boronopropyl)-1-(1,6-diazaspiro[3.3]heptan-1-ylsulfonyl)pyrrolidine-3-carboxylic acid;(3R,4S)-3-amino-4-(3-boronopropyl)-1-(1,6-diazaspiro[3.3]heptan-6-ylsulfonyl)pyrrolidine-3-carboxylic acid;bis(carbon dioxide) (CID 167593418) is 3-[(3S,4R)-4-amino-1-[[1-(aminomethyl)-2,2-difluorocyclopropyl]sulfamoyl]pyrrolidin-3-yl]propylboronic acid;3-[(3S,4R)-4-amino-1-[[1-(aminomethyl)-2,2,3,3-tetrafluorocyclopropyl]sulfamoyl]pyrrolidin-3-yl]propylboronic acid;(3R,4S)-3-amino-1-[[(3R,4R)-4-aminopyrrolidin-3-yl]sulfamoyl]-4-(3-boronopropyl)pyrrolidine-3-carboxylic acid;(3R,4S)-3-amino-4-(3-boronopropyl)-1-(1,6-diazaspiro[3.3]heptan-1-ylsulfonyl)pyrrolidine-3-carboxylic acid;(3R,4S)-3-amino-4-(3-boronopropyl)-1-(1,6-diazaspiro[3.3]heptan-6-ylsulfonyl)pyrrolidine-3-carboxylic acid;bis(carbon dioxide).

What is the SMILES notation for 3-[(3S,4R)-4-amino-1-[[1-(aminomethyl)-2,2-difluorocyclopropyl]sulfamoyl]pyrrolidin-3-yl]propylboronic acid;3-[(3S,4R)-4-amino-1-[[1-(aminomethyl)-2,2,3,3-tetrafluorocyclopropyl]sulfamoyl]pyrrolidin-3-yl]propylboronic acid;(3R,4S)-3-amino-1-[[(3R,4R)-4-aminopyrrolidin-3-yl]sulfamoyl]-4-(3-boronopropyl)pyrrolidine-3-carboxylic acid;(3R,4S)-3-amino-4-(3-boronopropyl)-1-(1,6-diazaspiro[3.3]heptan-1-ylsulfonyl)pyrrolidine-3-carboxylic acid;(3R,4S)-3-amino-4-(3-boronopropyl)-1-(1,6-diazaspiro[3.3]heptan-6-ylsulfonyl)pyrrolidine-3-carboxylic acid;bis(carbon dioxide)?

The canonical SMILES for 3-[(3S,4R)-4-amino-1-[[1-(aminomethyl)-2,2-difluorocyclopropyl]sulfamoyl]pyrrolidin-3-yl]propylboronic acid;3-[(3S,4R)-4-amino-1-[[1-(aminomethyl)-2,2,3,3-tetrafluorocyclopropyl]sulfamoyl]pyrrolidin-3-yl]propylboronic acid;(3R,4S)-3-amino-1-[[(3R,4R)-4-aminopyrrolidin-3-yl]sulfamoyl]-4-(3-boronopropyl)pyrrolidine-3-carboxylic acid;(3R,4S)-3-amino-4-(3-boronopropyl)-1-(1,6-diazaspiro[3.3]heptan-1-ylsulfonyl)pyrrolidine-3-carboxylic acid;(3R,4S)-3-amino-4-(3-boronopropyl)-1-(1,6-diazaspiro[3.3]heptan-6-ylsulfonyl)pyrrolidine-3-carboxylic acid;bis(carbon dioxide) is NCC1(NS(=O)(=O)N2C[C@H](CCCB(O)O)[C@@H](N)C2)C(F)(F)C1(F)F.NCC1(NS(=O)(=O)N2C[C@H](CCCB(O)O)[C@@H](N)C2)CC1(F)F.N[C@@H]1CNC[C@H]1NS(=O)(=O)N1C[C@H](CCCB(O)O)[C@](N)(C(=O)O)C1.N[C@@]1(C(=O)O)CN(S(=O)(=O)N2CC3(CCN3)C2)C[C@@H]1CCCB(O)O.N[C@@]1(C(=O)O)CN(S(=O)(=O)N2CCC23CNC3)C[C@@H]1CCCB(O)O.O=C=O.O=C=O.

What is the InChIKey of 3-[(3S,4R)-4-amino-1-[[1-(aminomethyl)-2,2-difluorocyclopropyl]sulfamoyl]pyrrolidin-3-yl]propylboronic acid;3-[(3S,4R)-4-amino-1-[[1-(aminomethyl)-2,2,3,3-tetrafluorocyclopropyl]sulfamoyl]pyrrolidin-3-yl]propylboronic acid;(3R,4S)-3-amino-1-[[(3R,4R)-4-aminopyrrolidin-3-yl]sulfamoyl]-4-(3-boronopropyl)pyrrolidine-3-carboxylic acid;(3R,4S)-3-amino-4-(3-boronopropyl)-1-(1,6-diazaspiro[3.3]heptan-1-ylsulfonyl)pyrrolidine-3-carboxylic acid;(3R,4S)-3-amino-4-(3-boronopropyl)-1-(1,6-diazaspiro[3.3]heptan-6-ylsulfonyl)pyrrolidine-3-carboxylic acid;bis(carbon dioxide)?

The InChIKey is ISGPENXWCIEBIZ-QUYCQVKUSA-N. The full InChI is InChI=1S/2C13H25BN4O6S.C12H26BN5O6S.C11H21BF4N4O4S.C11H23BF2N4O4S.2CO2/c15-13(11(19)20)9-17(6-10(13)2-1-4-14(21)22)25(23,24)18-5-3-12(18)7-16-8-12;15-13(11(19)20)9-17(6-10(13)2-1-4-14(21)22)25(23,24)18-7-12(8-18)3-5-16-12;14-9-4-16-5-10(9)17-25(23,24)18-6-8(2-1-3-13(21)22)12(15,7-18)11(19)20;13-10(14)9(6-17,11(10,15)16)19-25(23,24)20-4-7(8(18)5-20)2-1-3-12(21)22;13-11(14)6-10(11,7-15)17-23(21,22)18-4-8(9(16)5-18)2-1-3-12(19)20;2*2-1-3/h2*10,16,21-22H,1-9,15H2,(H,19,20);8-10,16-17,21-22H,1-7,14-15H2,(H,19,20);7-8,19,21-22H,1-6,17-18H2;8-9,17,19-20H,1-7,15-16H2;;/t2*10-,13-;8-,9+,10+,12-;7-,8-;8-,9-,10?;;/m00000../s1.

What are the key properties of 3-[(3S,4R)-4-amino-1-[[1-(aminomethyl)-2,2-difluorocyclopropyl]sulfamoyl]pyrrolidin-3-yl]propylboronic acid;3-[(3S,4R)-4-amino-1-[[1-(aminomethyl)-2,2,3,3-tetrafluorocyclopropyl]sulfamoyl]pyrrolidin-3-yl]propylboronic acid;(3R,4S)-3-amino-1-[[(3R,4R)-4-aminopyrrolidin-3-yl]sulfamoyl]-4-(3-boronopropyl)pyrrolidine-3-carboxylic acid;(3R,4S)-3-amino-4-(3-boronopropyl)-1-(1,6-diazaspiro[3.3]heptan-1-ylsulfonyl)pyrrolidine-3-carboxylic acid;(3R,4S)-3-amino-4-(3-boronopropyl)-1-(1,6-diazaspiro[3.3]heptan-6-ylsulfonyl)pyrrolidine-3-carboxylic acid;bis(carbon dioxide)?

3-[(3S,4R)-4-amino-1-[[1-(aminomethyl)-2,2-difluorocyclopropyl]sulfamoyl]pyrrolidin-3-yl]propylboronic acid;3-[(3S,4R)-4-amino-1-[[1-(aminomethyl)-2,2,3,3-tetrafluorocyclopropyl]sulfamoyl]pyrrolidin-3-yl]propylboronic acid;(3R,4S)-3-amino-1-[[(3R,4R)-4-aminopyrrolidin-3-yl]sulfamoyl]-4-(3-boronopropyl)pyrrolidine-3-carboxylic acid;(3R,4S)-3-amino-4-(3-boronopropyl)-1-(1,6-diazaspiro[3.3]heptan-1-ylsulfonyl)pyrrolidine-3-carboxylic acid;(3R,4S)-3-amino-4-(3-boronopropyl)-1-(1,6-diazaspiro[3.3]heptan-6-ylsulfonyl)pyrrolidine-3-carboxylic acid;bis(carbon dioxide) has a molecular weight of 1968.14 g/mol, XLogP of -14.20, 38 rotatable bonds, 27 hydrogen bond donors, and 38 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[(3S,4R)-4-amino-1-[[1-(aminomethyl)-2,2-difluorocyclopropyl]sulfamoyl]pyrrolidin-3-yl]propylboronic acid;3-[(3S,4R)-4-amino-1-[[1-(aminomethyl)-2,2,3,3-tetrafluorocyclopropyl]sulfamoyl]pyrrolidin-3-yl]propylboronic acid;(3R,4S)-3-amino-1-[[(3R,4R)-4-aminopyrrolidin-3-yl]sulfamoyl]-4-(3-boronopropyl)pyrrolidine-3-carboxylic acid;(3R,4S)-3-amino-4-(3-boronopropyl)-1-(1,6-diazaspiro[3.3]heptan-1-ylsulfonyl)pyrrolidine-3-carboxylic acid;(3R,4S)-3-amino-4-(3-boronopropyl)-1-(1,6-diazaspiro[3.3]heptan-6-ylsulfonyl)pyrrolidine-3-carboxylic acid;bis(carbon dioxide) is sourced from PubChem (CID 167593418), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).