(3R,4S)-3-amino-1-[azetidin-3-yl(cyclobutyl)sulfamoyl]-4-(3-boronopropyl)pyrrolidine-3-carboxylic acid;(3R,4S)-3-amino-1-[azetidin-3-yl(cyclopropylmethyl)sulfamoyl]-4-(3-boronopropyl)pyrrolidine-3-carboxylic acid;(3R,4S)-3-amino-1-[azetidin-3-yl(2,2-difluoroethyl)sulfamoyl]-4-(3-boronopropyl)pyrrolidine-3-carboxylic acid;(3R,4S)-3-amino-1-[azetidin-3-yl(oxetan-3-yl)sulfamoyl]-4-(3-boronopropyl)pyrrolidine-3-carboxylic acid;(3R,4S)-3-amino-1-[azetidin-3-yl(2,2,2-trifluoroethyl)sulfamoyl]-4-(3-boronopropyl)pyrrolidine-3-carboxylic acid

C70H134B5F5N20O31S5 — CID 167642813

About (3R,4S)-3-amino-1-[azetidin-3-yl(cyclobutyl)sulfamoyl]-4-(3-boronopropyl)pyrrolidine-3-carboxylic acid;(3R,4S)-3-amino-1-[azetidin-3-yl(cyclopropylmethyl)sulfamoyl]-4-(3-boronopropyl)pyrrolidine-3-carboxylic acid;(3R,4S)-3-amino-1-[azetidin-3-yl(2,2-difluoroethyl)sulfamoyl]-4-(3-boronopropyl)pyrrolidine-3-carboxylic acid;(3R,4S)-3-amino-1-[azetidin-3-yl(oxetan-3-yl)sulfamoyl]-4-(3-boronopropyl)pyrrolidine-3-carboxylic acid;(3R,4S)-3-amino-1-[azetidin-3-yl(2,2,2-trifluoroethyl)sulfamoyl]-4-(3-boronopropyl)pyrrolidine-3-carboxylic acid

(3R,4S)-3-amino-1-[azetidin-3-yl(cyclobutyl)sulfamoyl]-4-(3-boronopropyl)pyrrolidine-3-carboxylic acid;(3R,4S)-3-amino-1-[azetidin-3-yl(cyclopropylmethyl)sulfamoyl]-4-(3-boronopropyl)pyrrolidine-3-carboxylic acid;(3R,4S)-3-amino-1-[azetidin-3-yl(2,2-difluoroethyl)sulfamoyl]-4-(3-boronopropyl)pyrrolidine-3-carboxylic acid;(3R,4S)-3-amino-1-[azetidin-3-yl(oxetan-3-yl)sulfamoyl]-4-(3-boronopropyl)pyrrolidine-3-carboxylic acid;(3R,4S)-3-amino-1-[azetidin-3-yl(2,2,2-trifluoroethyl)sulfamoyl]-4-(3-boronopropyl)pyrrolidine-3-carboxylic acid (PubChem CID 167642813) has the molecular formula C70H134B5F5N20O31S5 and a molecular weight of 2061.34 g/mol. Its IUPAC name is (3R,4S)-3-amino-1-[azetidin-3-yl(cyclobutyl)sulfamoyl]-4-(3-boronopropyl)pyrrolidine-3-carboxylic acid;(3R,4S)-3-amino-1-[azetidin-3-yl(cyclopropylmethyl)sulfamoyl]-4-(3-boronopropyl)pyrrolidine-3-carboxylic acid;(3R,4S)-3-amino-1-[azetidin-3-yl(2,2-difluoroethyl)sulfamoyl]-4-(3-boronopropyl)pyrrolidine-3-carboxylic acid;(3R,4S)-3-amino-1-[azetidin-3-yl(oxetan-3-yl)sulfamoyl]-4-(3-boronopropyl)pyrrolidine-3-carboxylic acid;(3R,4S)-3-amino-1-[azetidin-3-yl(2,2,2-trifluoroethyl)sulfamoyl]-4-(3-boronopropyl)pyrrolidine-3-carboxylic acid.

Molecular Properties

• Compound Name: (3R,4S)-3-amino-1-[azetidin-3-yl(cyclobutyl)sulfamoyl]-4-(3-boronopropyl)pyrrolidine-3-carboxylic acid;(3R,4S)-3-amino-1-[azetidin-3-yl(cyclopropylmethyl)sulfamoyl]-4-(3-boronopropyl)pyrrolidine-3-carboxylic acid;(3R,4S)-3-amino-1-[azetidin-3-yl(2,2-difluoroethyl)sulfamoyl]-4-(3-boronopropyl)pyrrolidine-3-carboxylic acid;(3R,4S)-3-amino-1-[azetidin-3-yl(oxetan-3-yl)sulfamoyl]-4-(3-boronopropyl)pyrrolidine-3-carboxylic acid;(3R,4S)-3-amino-1-[azetidin-3-yl(2,2,2-trifluoroethyl)sulfamoyl]-4-(3-boronopropyl)pyrrolidine-3-carboxylic acid
• PubChem CID: 167642813
• Molecular Formula: C70H134B5F5N20O31S5
• Molecular Weight: 2061.34 g/mol
• Exact Mass: 2060.85
• IUPAC Name: (3R,4S)-3-amino-1-[azetidin-3-yl(cyclobutyl)sulfamoyl]-4-(3-boronopropyl)pyrrolidine-3-carboxylic acid;(3R,4S)-3-amino-1-[azetidin-3-yl(cyclopropylmethyl)sulfamoyl]-4-(3-boronopropyl)pyrrolidine-3-carboxylic acid;(3R,4S)-3-amino-1-[azetidin-3-yl(2,2-difluoroethyl)sulfamoyl]-4-(3-boronopropyl)pyrrolidine-3-carboxylic acid;(3R,4S)-3-amino-1-[azetidin-3-yl(oxetan-3-yl)sulfamoyl]-4-(3-boronopropyl)pyrrolidine-3-carboxylic acid;(3R,4S)-3-amino-1-[azetidin-3-yl(2,2,2-trifluoroethyl)sulfamoyl]-4-(3-boronopropyl)pyrrolidine-3-carboxylic acid
• SMILES: N[C@@]1(C(=O)O)CN(S(=O)(=O)N(C2CCC2)C2CNC2)C[C@@H]1CCCB(O)O.N[C@@]1(C(=O)O)CN(S(=O)(=O)N(C2CNC2)C2COC2)C[C@@H]1CCCB(O)O.N[C@@]1(C(=O)O)CN(S(=O)(=O)N(CC(F)(F)F)C2CNC2)C[C@@H]1CCCB(O)O.N[C@@]1(C(=O)O)CN(S(=O)(=O)N(CC(F)F)C2CNC2)C[C@@H]1CCCB(O)O.N[C@@]1(C(=O)O)CN(S(=O)(=O)N(CC2CC2)C2CNC2)C[C@@H]1CCCB(O)O
• InChI: InChI=1S/2C15H29BN4O6S.C14H27BN4O7S.C13H24BF3N4O6S.C13H25BF2N4O6S/c17-15(14(21)22)10-19(9-11(15)3-2-6-16(23)24)27(25,26)20(12-4-1-5-12)13-7-18-8-13;17-15(14(21)22)10-19(9-12(15)2-1-5-16(23)24)27(25,26)20(8-11-3-4-11)13-6-18-7-13;16-14(13(20)21)9-18(6-10(14)2-1-3-15(22)23)27(24,25)19(11-4-17-5-11)12-7-26-8-12;15-13(16,17)8-21(10-4-19-5-10)28(26,27)20-6-9(2-1-3-14(24)25)12(18,7-20)11(22)23;15-11(16)7-20(10-4-18-5-10)27(25,26)19-6-9(2-1-3-14(23)24)13(17,8-19)12(21)22/h2*11-13,18,23-24H,1-10,17H2,(H,21,22);10-12,17,22-23H,1-9,16H2,(H,20,21);9-10,19,24-25H,1-8,18H2,(H,22,23);9-11,18,23-24H,1-8,17H2,(H,21,22)/t11-,15-;12-,15-;10-,14-;9-,12-;9-,13-/m00000/s1
• InChIKey: PKHAZKJTGXMRPU-GJQAYYGVSA-N
• XLogP: -11.45
• TPSA: 791.38 Ų
• H-Bond Donors: 25
• H-Bond Acceptors: 36
• Rotatable Bonds: 47
• Heavy Atoms: 136
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2061.34
LogP ≤ 5	-11.45
H-Bond Donors ≤ 5	25
H-Bond Acceptors ≤ 10	36

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (3R,4S)-3-amino-1-[azetidin-3-yl(cyclobutyl)sulfamoyl]-4-(3-boronopropyl)pyrrolidine-3-carboxylic acid;(3R,4S)-3-amino-1-[azetidin-3-yl(cyclopropylmethyl)sulfamoyl]-4-(3-boronopropyl)pyrrolidine-3-carboxylic acid;(3R,4S)-3-amino-1-[azetidin-3-yl(2,2-difluoroethyl)sulfamoyl]-4-(3-boronopropyl)pyrrolidine-3-carboxylic acid;(3R,4S)-3-amino-1-[azetidin-3-yl(oxetan-3-yl)sulfamoyl]-4-(3-boronopropyl)pyrrolidine-3-carboxylic acid;(3R,4S)-3-amino-1-[azetidin-3-yl(2,2,2-trifluoroethyl)sulfamoyl]-4-(3-boronopropyl)pyrrolidine-3-carboxylic acid?

The IUPAC name of (3R,4S)-3-amino-1-[azetidin-3-yl(cyclobutyl)sulfamoyl]-4-(3-boronopropyl)pyrrolidine-3-carboxylic acid;(3R,4S)-3-amino-1-[azetidin-3-yl(cyclopropylmethyl)sulfamoyl]-4-(3-boronopropyl)pyrrolidine-3-carboxylic acid;(3R,4S)-3-amino-1-[azetidin-3-yl(2,2-difluoroethyl)sulfamoyl]-4-(3-boronopropyl)pyrrolidine-3-carboxylic acid;(3R,4S)-3-amino-1-[azetidin-3-yl(oxetan-3-yl)sulfamoyl]-4-(3-boronopropyl)pyrrolidine-3-carboxylic acid;(3R,4S)-3-amino-1-[azetidin-3-yl(2,2,2-trifluoroethyl)sulfamoyl]-4-(3-boronopropyl)pyrrolidine-3-carboxylic acid (CID 167642813) is (3R,4S)-3-amino-1-[azetidin-3-yl(cyclobutyl)sulfamoyl]-4-(3-boronopropyl)pyrrolidine-3-carboxylic acid;(3R,4S)-3-amino-1-[azetidin-3-yl(cyclopropylmethyl)sulfamoyl]-4-(3-boronopropyl)pyrrolidine-3-carboxylic acid;(3R,4S)-3-amino-1-[azetidin-3-yl(2,2-difluoroethyl)sulfamoyl]-4-(3-boronopropyl)pyrrolidine-3-carboxylic acid;(3R,4S)-3-amino-1-[azetidin-3-yl(oxetan-3-yl)sulfamoyl]-4-(3-boronopropyl)pyrrolidine-3-carboxylic acid;(3R,4S)-3-amino-1-[azetidin-3-yl(2,2,2-trifluoroethyl)sulfamoyl]-4-(3-boronopropyl)pyrrolidine-3-carboxylic acid.

What is the SMILES notation for (3R,4S)-3-amino-1-[azetidin-3-yl(cyclobutyl)sulfamoyl]-4-(3-boronopropyl)pyrrolidine-3-carboxylic acid;(3R,4S)-3-amino-1-[azetidin-3-yl(cyclopropylmethyl)sulfamoyl]-4-(3-boronopropyl)pyrrolidine-3-carboxylic acid;(3R,4S)-3-amino-1-[azetidin-3-yl(2,2-difluoroethyl)sulfamoyl]-4-(3-boronopropyl)pyrrolidine-3-carboxylic acid;(3R,4S)-3-amino-1-[azetidin-3-yl(oxetan-3-yl)sulfamoyl]-4-(3-boronopropyl)pyrrolidine-3-carboxylic acid;(3R,4S)-3-amino-1-[azetidin-3-yl(2,2,2-trifluoroethyl)sulfamoyl]-4-(3-boronopropyl)pyrrolidine-3-carboxylic acid?

The canonical SMILES for (3R,4S)-3-amino-1-[azetidin-3-yl(cyclobutyl)sulfamoyl]-4-(3-boronopropyl)pyrrolidine-3-carboxylic acid;(3R,4S)-3-amino-1-[azetidin-3-yl(cyclopropylmethyl)sulfamoyl]-4-(3-boronopropyl)pyrrolidine-3-carboxylic acid;(3R,4S)-3-amino-1-[azetidin-3-yl(2,2-difluoroethyl)sulfamoyl]-4-(3-boronopropyl)pyrrolidine-3-carboxylic acid;(3R,4S)-3-amino-1-[azetidin-3-yl(oxetan-3-yl)sulfamoyl]-4-(3-boronopropyl)pyrrolidine-3-carboxylic acid;(3R,4S)-3-amino-1-[azetidin-3-yl(2,2,2-trifluoroethyl)sulfamoyl]-4-(3-boronopropyl)pyrrolidine-3-carboxylic acid is N[C@@]1(C(=O)O)CN(S(=O)(=O)N(C2CCC2)C2CNC2)C[C@@H]1CCCB(O)O.N[C@@]1(C(=O)O)CN(S(=O)(=O)N(C2CNC2)C2COC2)C[C@@H]1CCCB(O)O.N[C@@]1(C(=O)O)CN(S(=O)(=O)N(CC(F)(F)F)C2CNC2)C[C@@H]1CCCB(O)O.N[C@@]1(C(=O)O)CN(S(=O)(=O)N(CC(F)F)C2CNC2)C[C@@H]1CCCB(O)O.N[C@@]1(C(=O)O)CN(S(=O)(=O)N(CC2CC2)C2CNC2)C[C@@H]1CCCB(O)O.

What is the InChIKey of (3R,4S)-3-amino-1-[azetidin-3-yl(cyclobutyl)sulfamoyl]-4-(3-boronopropyl)pyrrolidine-3-carboxylic acid;(3R,4S)-3-amino-1-[azetidin-3-yl(cyclopropylmethyl)sulfamoyl]-4-(3-boronopropyl)pyrrolidine-3-carboxylic acid;(3R,4S)-3-amino-1-[azetidin-3-yl(2,2-difluoroethyl)sulfamoyl]-4-(3-boronopropyl)pyrrolidine-3-carboxylic acid;(3R,4S)-3-amino-1-[azetidin-3-yl(oxetan-3-yl)sulfamoyl]-4-(3-boronopropyl)pyrrolidine-3-carboxylic acid;(3R,4S)-3-amino-1-[azetidin-3-yl(2,2,2-trifluoroethyl)sulfamoyl]-4-(3-boronopropyl)pyrrolidine-3-carboxylic acid?

The InChIKey is PKHAZKJTGXMRPU-GJQAYYGVSA-N. The full InChI is InChI=1S/2C15H29BN4O6S.C14H27BN4O7S.C13H24BF3N4O6S.C13H25BF2N4O6S/c17-15(14(21)22)10-19(9-11(15)3-2-6-16(23)24)27(25,26)20(12-4-1-5-12)13-7-18-8-13;17-15(14(21)22)10-19(9-12(15)2-1-5-16(23)24)27(25,26)20(8-11-3-4-11)13-6-18-7-13;16-14(13(20)21)9-18(6-10(14)2-1-3-15(22)23)27(24,25)19(11-4-17-5-11)12-7-26-8-12;15-13(16,17)8-21(10-4-19-5-10)28(26,27)20-6-9(2-1-3-14(24)25)12(18,7-20)11(22)23;15-11(16)7-20(10-4-18-5-10)27(25,26)19-6-9(2-1-3-14(23)24)13(17,8-19)12(21)22/h2*11-13,18,23-24H,1-10,17H2,(H,21,22);10-12,17,22-23H,1-9,16H2,(H,20,21);9-10,19,24-25H,1-8,18H2,(H,22,23);9-11,18,23-24H,1-8,17H2,(H,21,22)/t11-,15-;12-,15-;10-,14-;9-,12-;9-,13-/m00000/s1.

What are the key properties of (3R,4S)-3-amino-1-[azetidin-3-yl(cyclobutyl)sulfamoyl]-4-(3-boronopropyl)pyrrolidine-3-carboxylic acid;(3R,4S)-3-amino-1-[azetidin-3-yl(cyclopropylmethyl)sulfamoyl]-4-(3-boronopropyl)pyrrolidine-3-carboxylic acid;(3R,4S)-3-amino-1-[azetidin-3-yl(2,2-difluoroethyl)sulfamoyl]-4-(3-boronopropyl)pyrrolidine-3-carboxylic acid;(3R,4S)-3-amino-1-[azetidin-3-yl(oxetan-3-yl)sulfamoyl]-4-(3-boronopropyl)pyrrolidine-3-carboxylic acid;(3R,4S)-3-amino-1-[azetidin-3-yl(2,2,2-trifluoroethyl)sulfamoyl]-4-(3-boronopropyl)pyrrolidine-3-carboxylic acid?

(3R,4S)-3-amino-1-[azetidin-3-yl(cyclobutyl)sulfamoyl]-4-(3-boronopropyl)pyrrolidine-3-carboxylic acid;(3R,4S)-3-amino-1-[azetidin-3-yl(cyclopropylmethyl)sulfamoyl]-4-(3-boronopropyl)pyrrolidine-3-carboxylic acid;(3R,4S)-3-amino-1-[azetidin-3-yl(2,2-difluoroethyl)sulfamoyl]-4-(3-boronopropyl)pyrrolidine-3-carboxylic acid;(3R,4S)-3-amino-1-[azetidin-3-yl(oxetan-3-yl)sulfamoyl]-4-(3-boronopropyl)pyrrolidine-3-carboxylic acid;(3R,4S)-3-amino-1-[azetidin-3-yl(2,2,2-trifluoroethyl)sulfamoyl]-4-(3-boronopropyl)pyrrolidine-3-carboxylic acid has a molecular weight of 2061.34 g/mol, XLogP of -11.45, 47 rotatable bonds, 25 hydrogen bond donors, and 36 hydrogen bond acceptors.

Where does this data come from?

All data for (3R,4S)-3-amino-1-[azetidin-3-yl(cyclobutyl)sulfamoyl]-4-(3-boronopropyl)pyrrolidine-3-carboxylic acid;(3R,4S)-3-amino-1-[azetidin-3-yl(cyclopropylmethyl)sulfamoyl]-4-(3-boronopropyl)pyrrolidine-3-carboxylic acid;(3R,4S)-3-amino-1-[azetidin-3-yl(2,2-difluoroethyl)sulfamoyl]-4-(3-boronopropyl)pyrrolidine-3-carboxylic acid;(3R,4S)-3-amino-1-[azetidin-3-yl(oxetan-3-yl)sulfamoyl]-4-(3-boronopropyl)pyrrolidine-3-carboxylic acid;(3R,4S)-3-amino-1-[azetidin-3-yl(2,2,2-trifluoroethyl)sulfamoyl]-4-(3-boronopropyl)pyrrolidine-3-carboxylic acid is sourced from PubChem (CID 167642813), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).