(3R,4S)-3-amino-1-[(4-aminooxolan-3-yl)-(1,3-oxazol-2-yl)sulfamoyl]-4-(3-boronopropyl)pyrrolidine-3-carboxylic acid;(3R,4S)-3-amino-4-(3-boronopropyl)-1-[2,3-diaminopropanoyl(ethyl)sulfamoyl]pyrrolidine-3-carboxylic acid;(3R,4S)-3-amino-4-(3-boronopropyl)-1-[2,3-diaminopropanoyl(methyl)sulfamoyl]pyrrolidine-3-carboxylic acid;(3R,4S)-3-amino-4-(3-boronopropyl)-1-[2,3-diaminopropanoyl(propan-2-yl)sulfamoyl]pyrrolidine-3-carboxylic acid;(3R,4S)-3-amino-4-(3-boronopropyl)-1-[2,3-diaminopropanoyl(propyl)sulfamoyl]pyrrolidine-3-carboxylic acid

C68H140B5N25O36S5 — CID 167550887

About (3R,4S)-3-amino-1-[(4-aminooxolan-3-yl)-(1,3-oxazol-2-yl)sulfamoyl]-4-(3-boronopropyl)pyrrolidine-3-carboxylic acid;(3R,4S)-3-amino-4-(3-boronopropyl)-1-[2,3-diaminopropanoyl(ethyl)sulfamoyl]pyrrolidine-3-carboxylic acid;(3R,4S)-3-amino-4-(3-boronopropyl)-1-[2,3-diaminopropanoyl(methyl)sulfamoyl]pyrrolidine-3-carboxylic acid;(3R,4S)-3-amino-4-(3-boronopropyl)-1-[2,3-diaminopropanoyl(propan-2-yl)sulfamoyl]pyrrolidine-3-carboxylic acid;(3R,4S)-3-amino-4-(3-boronopropyl)-1-[2,3-diaminopropanoyl(propyl)sulfamoyl]pyrrolidine-3-carboxylic acid

(3R,4S)-3-amino-1-[(4-aminooxolan-3-yl)-(1,3-oxazol-2-yl)sulfamoyl]-4-(3-boronopropyl)pyrrolidine-3-carboxylic acid;(3R,4S)-3-amino-4-(3-boronopropyl)-1-[2,3-diaminopropanoyl(ethyl)sulfamoyl]pyrrolidine-3-carboxylic acid;(3R,4S)-3-amino-4-(3-boronopropyl)-1-[2,3-diaminopropanoyl(methyl)sulfamoyl]pyrrolidine-3-carboxylic acid;(3R,4S)-3-amino-4-(3-boronopropyl)-1-[2,3-diaminopropanoyl(propan-2-yl)sulfamoyl]pyrrolidine-3-carboxylic acid;(3R,4S)-3-amino-4-(3-boronopropyl)-1-[2,3-diaminopropanoyl(propyl)sulfamoyl]pyrrolidine-3-carboxylic acid (PubChem CID 167550887) has the molecular formula C68H140B5N25O36S5 and a molecular weight of 2098.40 g/mol. Its IUPAC name is (3R,4S)-3-amino-1-[(4-aminooxolan-3-yl)-(1,3-oxazol-2-yl)sulfamoyl]-4-(3-boronopropyl)pyrrolidine-3-carboxylic acid;(3R,4S)-3-amino-4-(3-boronopropyl)-1-[2,3-diaminopropanoyl(ethyl)sulfamoyl]pyrrolidine-3-carboxylic acid;(3R,4S)-3-amino-4-(3-boronopropyl)-1-[2,3-diaminopropanoyl(methyl)sulfamoyl]pyrrolidine-3-carboxylic acid;(3R,4S)-3-amino-4-(3-boronopropyl)-1-[2,3-diaminopropanoyl(propan-2-yl)sulfamoyl]pyrrolidine-3-carboxylic acid;(3R,4S)-3-amino-4-(3-boronopropyl)-1-[2,3-diaminopropanoyl(propyl)sulfamoyl]pyrrolidine-3-carboxylic acid.

Molecular Properties

• Compound Name: (3R,4S)-3-amino-1-[(4-aminooxolan-3-yl)-(1,3-oxazol-2-yl)sulfamoyl]-4-(3-boronopropyl)pyrrolidine-3-carboxylic acid;(3R,4S)-3-amino-4-(3-boronopropyl)-1-[2,3-diaminopropanoyl(ethyl)sulfamoyl]pyrrolidine-3-carboxylic acid;(3R,4S)-3-amino-4-(3-boronopropyl)-1-[2,3-diaminopropanoyl(methyl)sulfamoyl]pyrrolidine-3-carboxylic acid;(3R,4S)-3-amino-4-(3-boronopropyl)-1-[2,3-diaminopropanoyl(propan-2-yl)sulfamoyl]pyrrolidine-3-carboxylic acid;(3R,4S)-3-amino-4-(3-boronopropyl)-1-[2,3-diaminopropanoyl(propyl)sulfamoyl]pyrrolidine-3-carboxylic acid
• PubChem CID: 167550887
• Molecular Formula: C68H140B5N25O36S5
• Molecular Weight: 2098.40 g/mol
• Exact Mass: 2097.90
• IUPAC Name: (3R,4S)-3-amino-1-[(4-aminooxolan-3-yl)-(1,3-oxazol-2-yl)sulfamoyl]-4-(3-boronopropyl)pyrrolidine-3-carboxylic acid;(3R,4S)-3-amino-4-(3-boronopropyl)-1-[2,3-diaminopropanoyl(ethyl)sulfamoyl]pyrrolidine-3-carboxylic acid;(3R,4S)-3-amino-4-(3-boronopropyl)-1-[2,3-diaminopropanoyl(methyl)sulfamoyl]pyrrolidine-3-carboxylic acid;(3R,4S)-3-amino-4-(3-boronopropyl)-1-[2,3-diaminopropanoyl(propan-2-yl)sulfamoyl]pyrrolidine-3-carboxylic acid;(3R,4S)-3-amino-4-(3-boronopropyl)-1-[2,3-diaminopropanoyl(propyl)sulfamoyl]pyrrolidine-3-carboxylic acid
• SMILES: CC(C)N(C(=O)C(N)CN)S(=O)(=O)N1C[C@H](CCCB(O)O)[C@](N)(C(=O)O)C1.CCCN(C(=O)C(N)CN)S(=O)(=O)N1C[C@H](CCCB(O)O)[C@](N)(C(=O)O)C1.CCN(C(=O)C(N)CN)S(=O)(=O)N1C[C@H](CCCB(O)O)[C@](N)(C(=O)O)C1.CN(C(=O)C(N)CN)S(=O)(=O)N1C[C@H](CCCB(O)O)[C@](N)(C(=O)O)C1.NC1COCC1N(c1ncco1)S(=O)(=O)N1C[C@H](CCCB(O)O)[C@](N)(C(=O)O)C1
• InChI: InChI=1S/C15H26BN5O8S.2C14H30BN5O7S.C13H28BN5O7S.C12H26BN5O7S/c17-11-7-28-8-12(11)21(14-19-4-5-29-14)30(26,27)20-6-10(2-1-3-16(24)25)15(18,9-20)13(22)23;1-9(2)20(12(21)11(17)6-16)28(26,27)19-7-10(4-3-5-15(24)25)14(18,8-19)13(22)23;1-2-6-20(12(21)11(17)7-16)28(26,27)19-8-10(4-3-5-15(24)25)14(18,9-19)13(22)23;1-2-19(11(20)10(16)6-15)27(25,26)18-7-9(4-3-5-14(23)24)13(17,8-18)12(21)22;1-17(10(19)9(15)5-14)26(24,25)18-6-8(3-2-4-13(22)23)12(16,7-18)11(20)21/h4-5,10-12,24-25H,1-3,6-9,17-18H2,(H,22,23);9-11,24-25H,3-8,16-18H2,1-2H3,(H,22,23);10-11,24-25H,2-9,16-18H2,1H3,(H,22,23);9-10,23-24H,2-8,15-17H2,1H3,(H,21,22);8-9,22-23H,2-7,14-16H2,1H3,(H,20,21)/t10-,11?,12?,15-;2*10-,11?,14-;9-,10?,13-;8-,9?,12-/m00000/s1
• InChIKey: CJQWGQDQAAVJDW-UHSNWYQMSA-N
• XLogP: -16.86
• TPSA: 1059.72 Ų
• H-Bond Donors: 29
• H-Bond Acceptors: 46
• Rotatable Bonds: 49
• Heavy Atoms: 139
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2098.40
LogP ≤ 5	-16.86
H-Bond Donors ≤ 5	29
H-Bond Acceptors ≤ 10	46

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-[(4-aminooxolan-3-yl)-(1,3-oxazol-2-yl)sulfamoyl]-4-(3-boronopropyl)pyrrolidine-3-carboxylic acid;(3R,4S)-3-amino-4-(3-boronopropyl)-1-[2,3-diaminopropanoyl(ethyl)sulfamoyl]pyrrolidine-3-carboxylic acid;(3R,4S)-3-amino-4-(3-boronopropyl)-1-[2,3-diaminopropanoyl(methyl)sulfamoyl]pyrrolidine-3-carboxylic acid;(3R,4S)-3-amino-4-(3-boronopropyl)-1-[2,3-diaminopropanoyl(propan-2-yl)sulfamoyl]pyrrolidine-3-carboxylic acid;(3R,4S)-3-amino-4-(3-boronopropyl)-1-[2,3-diaminopropanoyl(propyl)sulfamoyl]pyrrolidine-3-carboxylic acid?

The IUPAC name of (3R,4S)-3-amino-1-[(4-aminooxolan-3-yl)-(1,3-oxazol-2-yl)sulfamoyl]-4-(3-boronopropyl)pyrrolidine-3-carboxylic acid;(3R,4S)-3-amino-4-(3-boronopropyl)-1-[2,3-diaminopropanoyl(ethyl)sulfamoyl]pyrrolidine-3-carboxylic acid;(3R,4S)-3-amino-4-(3-boronopropyl)-1-[2,3-diaminopropanoyl(methyl)sulfamoyl]pyrrolidine-3-carboxylic acid;(3R,4S)-3-amino-4-(3-boronopropyl)-1-[2,3-diaminopropanoyl(propan-2-yl)sulfamoyl]pyrrolidine-3-carboxylic acid;(3R,4S)-3-amino-4-(3-boronopropyl)-1-[2,3-diaminopropanoyl(propyl)sulfamoyl]pyrrolidine-3-carboxylic acid (CID 167550887) is (3R,4S)-3-amino-1-[(4-aminooxolan-3-yl)-(1,3-oxazol-2-yl)sulfamoyl]-4-(3-boronopropyl)pyrrolidine-3-carboxylic acid;(3R,4S)-3-amino-4-(3-boronopropyl)-1-[2,3-diaminopropanoyl(ethyl)sulfamoyl]pyrrolidine-3-carboxylic acid;(3R,4S)-3-amino-4-(3-boronopropyl)-1-[2,3-diaminopropanoyl(methyl)sulfamoyl]pyrrolidine-3-carboxylic acid;(3R,4S)-3-amino-4-(3-boronopropyl)-1-[2,3-diaminopropanoyl(propan-2-yl)sulfamoyl]pyrrolidine-3-carboxylic acid;(3R,4S)-3-amino-4-(3-boronopropyl)-1-[2,3-diaminopropanoyl(propyl)sulfamoyl]pyrrolidine-3-carboxylic acid.

What is the SMILES notation for (3R,4S)-3-amino-1-[(4-aminooxolan-3-yl)-(1,3-oxazol-2-yl)sulfamoyl]-4-(3-boronopropyl)pyrrolidine-3-carboxylic acid;(3R,4S)-3-amino-4-(3-boronopropyl)-1-[2,3-diaminopropanoyl(ethyl)sulfamoyl]pyrrolidine-3-carboxylic acid;(3R,4S)-3-amino-4-(3-boronopropyl)-1-[2,3-diaminopropanoyl(methyl)sulfamoyl]pyrrolidine-3-carboxylic acid;(3R,4S)-3-amino-4-(3-boronopropyl)-1-[2,3-diaminopropanoyl(propan-2-yl)sulfamoyl]pyrrolidine-3-carboxylic acid;(3R,4S)-3-amino-4-(3-boronopropyl)-1-[2,3-diaminopropanoyl(propyl)sulfamoyl]pyrrolidine-3-carboxylic acid?

The canonical SMILES for (3R,4S)-3-amino-1-[(4-aminooxolan-3-yl)-(1,3-oxazol-2-yl)sulfamoyl]-4-(3-boronopropyl)pyrrolidine-3-carboxylic acid;(3R,4S)-3-amino-4-(3-boronopropyl)-1-[2,3-diaminopropanoyl(ethyl)sulfamoyl]pyrrolidine-3-carboxylic acid;(3R,4S)-3-amino-4-(3-boronopropyl)-1-[2,3-diaminopropanoyl(methyl)sulfamoyl]pyrrolidine-3-carboxylic acid;(3R,4S)-3-amino-4-(3-boronopropyl)-1-[2,3-diaminopropanoyl(propan-2-yl)sulfamoyl]pyrrolidine-3-carboxylic acid;(3R,4S)-3-amino-4-(3-boronopropyl)-1-[2,3-diaminopropanoyl(propyl)sulfamoyl]pyrrolidine-3-carboxylic acid is CC(C)N(C(=O)C(N)CN)S(=O)(=O)N1C[C@H](CCCB(O)O)[C@](N)(C(=O)O)C1.CCCN(C(=O)C(N)CN)S(=O)(=O)N1C[C@H](CCCB(O)O)[C@](N)(C(=O)O)C1.CCN(C(=O)C(N)CN)S(=O)(=O)N1C[C@H](CCCB(O)O)[C@](N)(C(=O)O)C1.CN(C(=O)C(N)CN)S(=O)(=O)N1C[C@H](CCCB(O)O)[C@](N)(C(=O)O)C1.NC1COCC1N(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-[(4-aminooxolan-3-yl)-(1,3-oxazol-2-yl)sulfamoyl]-4-(3-boronopropyl)pyrrolidine-3-carboxylic acid;(3R,4S)-3-amino-4-(3-boronopropyl)-1-[2,3-diaminopropanoyl(ethyl)sulfamoyl]pyrrolidine-3-carboxylic acid;(3R,4S)-3-amino-4-(3-boronopropyl)-1-[2,3-diaminopropanoyl(methyl)sulfamoyl]pyrrolidine-3-carboxylic acid;(3R,4S)-3-amino-4-(3-boronopropyl)-1-[2,3-diaminopropanoyl(propan-2-yl)sulfamoyl]pyrrolidine-3-carboxylic acid;(3R,4S)-3-amino-4-(3-boronopropyl)-1-[2,3-diaminopropanoyl(propyl)sulfamoyl]pyrrolidine-3-carboxylic acid?

The InChIKey is CJQWGQDQAAVJDW-UHSNWYQMSA-N. The full InChI is InChI=1S/C15H26BN5O8S.2C14H30BN5O7S.C13H28BN5O7S.C12H26BN5O7S/c17-11-7-28-8-12(11)21(14-19-4-5-29-14)30(26,27)20-6-10(2-1-3-16(24)25)15(18,9-20)13(22)23;1-9(2)20(12(21)11(17)6-16)28(26,27)19-7-10(4-3-5-15(24)25)14(18,8-19)13(22)23;1-2-6-20(12(21)11(17)7-16)28(26,27)19-8-10(4-3-5-15(24)25)14(18,9-19)13(22)23;1-2-19(11(20)10(16)6-15)27(25,26)18-7-9(4-3-5-14(23)24)13(17,8-18)12(21)22;1-17(10(19)9(15)5-14)26(24,25)18-6-8(3-2-4-13(22)23)12(16,7-18)11(20)21/h4-5,10-12,24-25H,1-3,6-9,17-18H2,(H,22,23);9-11,24-25H,3-8,16-18H2,1-2H3,(H,22,23);10-11,24-25H,2-9,16-18H2,1H3,(H,22,23);9-10,23-24H,2-8,15-17H2,1H3,(H,21,22);8-9,22-23H,2-7,14-16H2,1H3,(H,20,21)/t10-,11?,12?,15-;2*10-,11?,14-;9-,10?,13-;8-,9?,12-/m00000/s1.

What are the key properties of (3R,4S)-3-amino-1-[(4-aminooxolan-3-yl)-(1,3-oxazol-2-yl)sulfamoyl]-4-(3-boronopropyl)pyrrolidine-3-carboxylic acid;(3R,4S)-3-amino-4-(3-boronopropyl)-1-[2,3-diaminopropanoyl(ethyl)sulfamoyl]pyrrolidine-3-carboxylic acid;(3R,4S)-3-amino-4-(3-boronopropyl)-1-[2,3-diaminopropanoyl(methyl)sulfamoyl]pyrrolidine-3-carboxylic acid;(3R,4S)-3-amino-4-(3-boronopropyl)-1-[2,3-diaminopropanoyl(propan-2-yl)sulfamoyl]pyrrolidine-3-carboxylic acid;(3R,4S)-3-amino-4-(3-boronopropyl)-1-[2,3-diaminopropanoyl(propyl)sulfamoyl]pyrrolidine-3-carboxylic acid?

(3R,4S)-3-amino-1-[(4-aminooxolan-3-yl)-(1,3-oxazol-2-yl)sulfamoyl]-4-(3-boronopropyl)pyrrolidine-3-carboxylic acid;(3R,4S)-3-amino-4-(3-boronopropyl)-1-[2,3-diaminopropanoyl(ethyl)sulfamoyl]pyrrolidine-3-carboxylic acid;(3R,4S)-3-amino-4-(3-boronopropyl)-1-[2,3-diaminopropanoyl(methyl)sulfamoyl]pyrrolidine-3-carboxylic acid;(3R,4S)-3-amino-4-(3-boronopropyl)-1-[2,3-diaminopropanoyl(propan-2-yl)sulfamoyl]pyrrolidine-3-carboxylic acid;(3R,4S)-3-amino-4-(3-boronopropyl)-1-[2,3-diaminopropanoyl(propyl)sulfamoyl]pyrrolidine-3-carboxylic acid has a molecular weight of 2098.40 g/mol, XLogP of -16.86, 49 rotatable bonds, 29 hydrogen bond donors, and 46 hydrogen bond acceptors.

Where does this data come from?

All data for (3R,4S)-3-amino-1-[(4-aminooxolan-3-yl)-(1,3-oxazol-2-yl)sulfamoyl]-4-(3-boronopropyl)pyrrolidine-3-carboxylic acid;(3R,4S)-3-amino-4-(3-boronopropyl)-1-[2,3-diaminopropanoyl(ethyl)sulfamoyl]pyrrolidine-3-carboxylic acid;(3R,4S)-3-amino-4-(3-boronopropyl)-1-[2,3-diaminopropanoyl(methyl)sulfamoyl]pyrrolidine-3-carboxylic acid;(3R,4S)-3-amino-4-(3-boronopropyl)-1-[2,3-diaminopropanoyl(propan-2-yl)sulfamoyl]pyrrolidine-3-carboxylic acid;(3R,4S)-3-amino-4-(3-boronopropyl)-1-[2,3-diaminopropanoyl(propyl)sulfamoyl]pyrrolidine-3-carboxylic acid is sourced from PubChem (CID 167550887), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).