(3R,4S)-3-amino-1-[1-(1-aminocyclopropyl)ethyl-(2,2-difluoroethyl)sulfamoyl]-4-(3-boronopropyl)pyrrolidine-3-carboxylic acid;(3R,4S)-3-amino-1-[1-(1-aminocyclopropyl)ethyl-(2-fluoroethyl)sulfamoyl]-4-(3-boronopropyl)pyrrolidine-3-carboxylic acid;(3R,4S)-3-amino-1-[1-(1-aminocyclopropyl)ethyl-(oxetan-3-yl)sulfamoyl]-4-(3-boronopropyl)pyrrolidine-3-carboxylic acid;(3R,4S)-3-amino-1-[1-(1-aminocyclopropyl)ethyl-(2,2,2-trifluoroethyl)sulfamoyl]-4-(3-boronopropyl)pyrrolidine-3-carboxylic acid;(3R,4S)-3-amino-1-[1-(1-aminocyclopropyl)ethyl-(trifluoromethyl)sulfamoyl]-4-(3-boronopropyl)pyrrolidine-3-carboxylic acid

C75H144B5F9N20O31S5 — CID 167591635

About (3R,4S)-3-amino-1-[1-(1-aminocyclopropyl)ethyl-(2,2-difluoroethyl)sulfamoyl]-4-(3-boronopropyl)pyrrolidine-3-carboxylic acid;(3R,4S)-3-amino-1-[1-(1-aminocyclopropyl)ethyl-(2-fluoroethyl)sulfamoyl]-4-(3-boronopropyl)pyrrolidine-3-carboxylic acid;(3R,4S)-3-amino-1-[1-(1-aminocyclopropyl)ethyl-(oxetan-3-yl)sulfamoyl]-4-(3-boronopropyl)pyrrolidine-3-carboxylic acid;(3R,4S)-3-amino-1-[1-(1-aminocyclopropyl)ethyl-(2,2,2-trifluoroethyl)sulfamoyl]-4-(3-boronopropyl)pyrrolidine-3-carboxylic acid;(3R,4S)-3-amino-1-[1-(1-aminocyclopropyl)ethyl-(trifluoromethyl)sulfamoyl]-4-(3-boronopropyl)pyrrolidine-3-carboxylic acid

(3R,4S)-3-amino-1-[1-(1-aminocyclopropyl)ethyl-(2,2-difluoroethyl)sulfamoyl]-4-(3-boronopropyl)pyrrolidine-3-carboxylic acid;(3R,4S)-3-amino-1-[1-(1-aminocyclopropyl)ethyl-(2-fluoroethyl)sulfamoyl]-4-(3-boronopropyl)pyrrolidine-3-carboxylic acid;(3R,4S)-3-amino-1-[1-(1-aminocyclopropyl)ethyl-(oxetan-3-yl)sulfamoyl]-4-(3-boronopropyl)pyrrolidine-3-carboxylic acid;(3R,4S)-3-amino-1-[1-(1-aminocyclopropyl)ethyl-(2,2,2-trifluoroethyl)sulfamoyl]-4-(3-boronopropyl)pyrrolidine-3-carboxylic acid;(3R,4S)-3-amino-1-[1-(1-aminocyclopropyl)ethyl-(trifluoromethyl)sulfamoyl]-4-(3-boronopropyl)pyrrolidine-3-carboxylic acid (PubChem CID 167591635) has the molecular formula C75H144B5F9N20O31S5 and a molecular weight of 2207.46 g/mol. Its IUPAC name is (3R,4S)-3-amino-1-[1-(1-aminocyclopropyl)ethyl-(2,2-difluoroethyl)sulfamoyl]-4-(3-boronopropyl)pyrrolidine-3-carboxylic acid;(3R,4S)-3-amino-1-[1-(1-aminocyclopropyl)ethyl-(2-fluoroethyl)sulfamoyl]-4-(3-boronopropyl)pyrrolidine-3-carboxylic acid;(3R,4S)-3-amino-1-[1-(1-aminocyclopropyl)ethyl-(oxetan-3-yl)sulfamoyl]-4-(3-boronopropyl)pyrrolidine-3-carboxylic acid;(3R,4S)-3-amino-1-[1-(1-aminocyclopropyl)ethyl-(2,2,2-trifluoroethyl)sulfamoyl]-4-(3-boronopropyl)pyrrolidine-3-carboxylic acid;(3R,4S)-3-amino-1-[1-(1-aminocyclopropyl)ethyl-(trifluoromethyl)sulfamoyl]-4-(3-boronopropyl)pyrrolidine-3-carboxylic acid.

Molecular Properties

• Compound Name: (3R,4S)-3-amino-1-[1-(1-aminocyclopropyl)ethyl-(2,2-difluoroethyl)sulfamoyl]-4-(3-boronopropyl)pyrrolidine-3-carboxylic acid;(3R,4S)-3-amino-1-[1-(1-aminocyclopropyl)ethyl-(2-fluoroethyl)sulfamoyl]-4-(3-boronopropyl)pyrrolidine-3-carboxylic acid;(3R,4S)-3-amino-1-[1-(1-aminocyclopropyl)ethyl-(oxetan-3-yl)sulfamoyl]-4-(3-boronopropyl)pyrrolidine-3-carboxylic acid;(3R,4S)-3-amino-1-[1-(1-aminocyclopropyl)ethyl-(2,2,2-trifluoroethyl)sulfamoyl]-4-(3-boronopropyl)pyrrolidine-3-carboxylic acid;(3R,4S)-3-amino-1-[1-(1-aminocyclopropyl)ethyl-(trifluoromethyl)sulfamoyl]-4-(3-boronopropyl)pyrrolidine-3-carboxylic acid
• PubChem CID: 167591635
• Molecular Formula: C75H144B5F9N20O31S5
• Molecular Weight: 2207.46 g/mol
• Exact Mass: 2206.92
• IUPAC Name: (3R,4S)-3-amino-1-[1-(1-aminocyclopropyl)ethyl-(2,2-difluoroethyl)sulfamoyl]-4-(3-boronopropyl)pyrrolidine-3-carboxylic acid;(3R,4S)-3-amino-1-[1-(1-aminocyclopropyl)ethyl-(2-fluoroethyl)sulfamoyl]-4-(3-boronopropyl)pyrrolidine-3-carboxylic acid;(3R,4S)-3-amino-1-[1-(1-aminocyclopropyl)ethyl-(oxetan-3-yl)sulfamoyl]-4-(3-boronopropyl)pyrrolidine-3-carboxylic acid;(3R,4S)-3-amino-1-[1-(1-aminocyclopropyl)ethyl-(2,2,2-trifluoroethyl)sulfamoyl]-4-(3-boronopropyl)pyrrolidine-3-carboxylic acid;(3R,4S)-3-amino-1-[1-(1-aminocyclopropyl)ethyl-(trifluoromethyl)sulfamoyl]-4-(3-boronopropyl)pyrrolidine-3-carboxylic acid
• SMILES: CC(N(C(F)(F)F)S(=O)(=O)N1C[C@H](CCCB(O)O)[C@](N)(C(=O)O)C1)C1(N)CC1.CC(N(C1COC1)S(=O)(=O)N1C[C@H](CCCB(O)O)[C@](N)(C(=O)O)C1)C1(N)CC1.CC(N(CC(F)(F)F)S(=O)(=O)N1C[C@H](CCCB(O)O)[C@](N)(C(=O)O)C1)C1(N)CC1.CC(N(CC(F)F)S(=O)(=O)N1C[C@H](CCCB(O)O)[C@](N)(C(=O)O)C1)C1(N)CC1.CC(N(CCF)S(=O)(=O)N1C[C@H](CCCB(O)O)[C@](N)(C(=O)O)C1)C1(N)CC1
• InChI: InChI=1S/C16H31BN4O7S.C15H28BF3N4O6S.C15H29BF2N4O6S.C15H30BFN4O6S.C14H26BF3N4O6S/c1-11(15(18)4-5-15)21(13-8-28-9-13)29(26,27)20-7-12(3-2-6-17(24)25)16(19,10-20)14(22)23;1-10(13(20)4-5-13)23(9-15(17,18)19)30(28,29)22-7-11(3-2-6-16(26)27)14(21,8-22)12(24)25;1-10(14(19)4-5-14)22(8-12(17)18)29(27,28)21-7-11(3-2-6-16(25)26)15(20,9-21)13(23)24;1-11(14(18)4-5-14)21(8-7-17)28(26,27)20-9-12(3-2-6-16(24)25)15(19,10-20)13(22)23;1-9(12(19)4-5-12)22(14(16,17)18)29(27,28)21-7-10(3-2-6-15(25)26)13(20,8-21)11(23)24/h11-13,24-25H,2-10,18-19H2,1H3,(H,22,23);10-11,26-27H,2-9,20-21H2,1H3,(H,24,25);10-12,25-26H,2-9,19-20H2,1H3,(H,23,24);11-12,24-25H,2-10,18-19H2,1H3,(H,22,23);9-10,25-26H,2-8,19-20H2,1H3,(H,23,24)/t11?,12-,16-;10?,11-,14-;10?,11-,15-;11?,12-,15-;9?,10-,13-/m00000/s1
• InChIKey: INBHVMVLEXVKBO-YBXXSYGESA-N
• XLogP: -7.39
• TPSA: 861.33 Ų
• H-Bond Donors: 25
• H-Bond Acceptors: 36
• Rotatable Bonds: 51
• Heavy Atoms: 145
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2207.46
LogP ≤ 5	-7.39
H-Bond Donors ≤ 5	25
H-Bond Acceptors ≤ 10	36

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of (3R,4S)-3-amino-1-[1-(1-aminocyclopropyl)ethyl-(2,2-difluoroethyl)sulfamoyl]-4-(3-boronopropyl)pyrrolidine-3-carboxylic acid;(3R,4S)-3-amino-1-[1-(1-aminocyclopropyl)ethyl-(2-fluoroethyl)sulfamoyl]-4-(3-boronopropyl)pyrrolidine-3-carboxylic acid;(3R,4S)-3-amino-1-[1-(1-aminocyclopropyl)ethyl-(oxetan-3-yl)sulfamoyl]-4-(3-boronopropyl)pyrrolidine-3-carboxylic acid;(3R,4S)-3-amino-1-[1-(1-aminocyclopropyl)ethyl-(2,2,2-trifluoroethyl)sulfamoyl]-4-(3-boronopropyl)pyrrolidine-3-carboxylic acid;(3R,4S)-3-amino-1-[1-(1-aminocyclopropyl)ethyl-(trifluoromethyl)sulfamoyl]-4-(3-boronopropyl)pyrrolidine-3-carboxylic acid (CID 167591635) is (3R,4S)-3-amino-1-[1-(1-aminocyclopropyl)ethyl-(2,2-difluoroethyl)sulfamoyl]-4-(3-boronopropyl)pyrrolidine-3-carboxylic acid;(3R,4S)-3-amino-1-[1-(1-aminocyclopropyl)ethyl-(2-fluoroethyl)sulfamoyl]-4-(3-boronopropyl)pyrrolidine-3-carboxylic acid;(3R,4S)-3-amino-1-[1-(1-aminocyclopropyl)ethyl-(oxetan-3-yl)sulfamoyl]-4-(3-boronopropyl)pyrrolidine-3-carboxylic acid;(3R,4S)-3-amino-1-[1-(1-aminocyclopropyl)ethyl-(2,2,2-trifluoroethyl)sulfamoyl]-4-(3-boronopropyl)pyrrolidine-3-carboxylic acid;(3R,4S)-3-amino-1-[1-(1-aminocyclopropyl)ethyl-(trifluoromethyl)sulfamoyl]-4-(3-boronopropyl)pyrrolidine-3-carboxylic acid.

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

The canonical SMILES for (3R,4S)-3-amino-1-[1-(1-aminocyclopropyl)ethyl-(2,2-difluoroethyl)sulfamoyl]-4-(3-boronopropyl)pyrrolidine-3-carboxylic acid;(3R,4S)-3-amino-1-[1-(1-aminocyclopropyl)ethyl-(2-fluoroethyl)sulfamoyl]-4-(3-boronopropyl)pyrrolidine-3-carboxylic acid;(3R,4S)-3-amino-1-[1-(1-aminocyclopropyl)ethyl-(oxetan-3-yl)sulfamoyl]-4-(3-boronopropyl)pyrrolidine-3-carboxylic acid;(3R,4S)-3-amino-1-[1-(1-aminocyclopropyl)ethyl-(2,2,2-trifluoroethyl)sulfamoyl]-4-(3-boronopropyl)pyrrolidine-3-carboxylic acid;(3R,4S)-3-amino-1-[1-(1-aminocyclopropyl)ethyl-(trifluoromethyl)sulfamoyl]-4-(3-boronopropyl)pyrrolidine-3-carboxylic acid is CC(N(C(F)(F)F)S(=O)(=O)N1C[C@H](CCCB(O)O)[C@](N)(C(=O)O)C1)C1(N)CC1.CC(N(C1COC1)S(=O)(=O)N1C[C@H](CCCB(O)O)[C@](N)(C(=O)O)C1)C1(N)CC1.CC(N(CC(F)(F)F)S(=O)(=O)N1C[C@H](CCCB(O)O)[C@](N)(C(=O)O)C1)C1(N)CC1.CC(N(CC(F)F)S(=O)(=O)N1C[C@H](CCCB(O)O)[C@](N)(C(=O)O)C1)C1(N)CC1.CC(N(CCF)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-(2,2-difluoroethyl)sulfamoyl]-4-(3-boronopropyl)pyrrolidine-3-carboxylic acid;(3R,4S)-3-amino-1-[1-(1-aminocyclopropyl)ethyl-(2-fluoroethyl)sulfamoyl]-4-(3-boronopropyl)pyrrolidine-3-carboxylic acid;(3R,4S)-3-amino-1-[1-(1-aminocyclopropyl)ethyl-(oxetan-3-yl)sulfamoyl]-4-(3-boronopropyl)pyrrolidine-3-carboxylic acid;(3R,4S)-3-amino-1-[1-(1-aminocyclopropyl)ethyl-(2,2,2-trifluoroethyl)sulfamoyl]-4-(3-boronopropyl)pyrrolidine-3-carboxylic acid;(3R,4S)-3-amino-1-[1-(1-aminocyclopropyl)ethyl-(trifluoromethyl)sulfamoyl]-4-(3-boronopropyl)pyrrolidine-3-carboxylic acid?

The InChIKey is INBHVMVLEXVKBO-YBXXSYGESA-N. The full InChI is InChI=1S/C16H31BN4O7S.C15H28BF3N4O6S.C15H29BF2N4O6S.C15H30BFN4O6S.C14H26BF3N4O6S/c1-11(15(18)4-5-15)21(13-8-28-9-13)29(26,27)20-7-12(3-2-6-17(24)25)16(19,10-20)14(22)23;1-10(13(20)4-5-13)23(9-15(17,18)19)30(28,29)22-7-11(3-2-6-16(26)27)14(21,8-22)12(24)25;1-10(14(19)4-5-14)22(8-12(17)18)29(27,28)21-7-11(3-2-6-16(25)26)15(20,9-21)13(23)24;1-11(14(18)4-5-14)21(8-7-17)28(26,27)20-9-12(3-2-6-16(24)25)15(19,10-20)13(22)23;1-9(12(19)4-5-12)22(14(16,17)18)29(27,28)21-7-10(3-2-6-15(25)26)13(20,8-21)11(23)24/h11-13,24-25H,2-10,18-19H2,1H3,(H,22,23);10-11,26-27H,2-9,20-21H2,1H3,(H,24,25);10-12,25-26H,2-9,19-20H2,1H3,(H,23,24);11-12,24-25H,2-10,18-19H2,1H3,(H,22,23);9-10,25-26H,2-8,19-20H2,1H3,(H,23,24)/t11?,12-,16-;10?,11-,14-;10?,11-,15-;11?,12-,15-;9?,10-,13-/m00000/s1.

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

(3R,4S)-3-amino-1-[1-(1-aminocyclopropyl)ethyl-(2,2-difluoroethyl)sulfamoyl]-4-(3-boronopropyl)pyrrolidine-3-carboxylic acid;(3R,4S)-3-amino-1-[1-(1-aminocyclopropyl)ethyl-(2-fluoroethyl)sulfamoyl]-4-(3-boronopropyl)pyrrolidine-3-carboxylic acid;(3R,4S)-3-amino-1-[1-(1-aminocyclopropyl)ethyl-(oxetan-3-yl)sulfamoyl]-4-(3-boronopropyl)pyrrolidine-3-carboxylic acid;(3R,4S)-3-amino-1-[1-(1-aminocyclopropyl)ethyl-(2,2,2-trifluoroethyl)sulfamoyl]-4-(3-boronopropyl)pyrrolidine-3-carboxylic acid;(3R,4S)-3-amino-1-[1-(1-aminocyclopropyl)ethyl-(trifluoromethyl)sulfamoyl]-4-(3-boronopropyl)pyrrolidine-3-carboxylic acid has a molecular weight of 2207.46 g/mol, XLogP of -7.39, 51 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-[1-(1-aminocyclopropyl)ethyl-(2,2-difluoroethyl)sulfamoyl]-4-(3-boronopropyl)pyrrolidine-3-carboxylic acid;(3R,4S)-3-amino-1-[1-(1-aminocyclopropyl)ethyl-(2-fluoroethyl)sulfamoyl]-4-(3-boronopropyl)pyrrolidine-3-carboxylic acid;(3R,4S)-3-amino-1-[1-(1-aminocyclopropyl)ethyl-(oxetan-3-yl)sulfamoyl]-4-(3-boronopropyl)pyrrolidine-3-carboxylic acid;(3R,4S)-3-amino-1-[1-(1-aminocyclopropyl)ethyl-(2,2,2-trifluoroethyl)sulfamoyl]-4-(3-boronopropyl)pyrrolidine-3-carboxylic acid;(3R,4S)-3-amino-1-[1-(1-aminocyclopropyl)ethyl-(trifluoromethyl)sulfamoyl]-4-(3-boronopropyl)pyrrolidine-3-carboxylic acid is sourced from PubChem (CID 167591635), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).