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

C81H161B6N25O39S6 — CID 167611038

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

(3R,4S)-3-amino-1-[(2-amino-2-carboxyethyl)-(1,3-oxazol-2-yl)sulfamoyl]-4-(3-boronopropyl)pyrrolidine-3-carboxylic acid;(3R,4S)-3-amino-1-[azetidin-3-yl(cyclopropyl)sulfamoyl]-4-(3-boronopropyl)pyrrolidine-3-carboxylic acid;(3R,4S)-3-amino-1-[azetidin-3-yl(ethyl)sulfamoyl]-4-(3-boronopropyl)pyrrolidine-3-carboxylic acid;(3R,4S)-3-amino-1-[azetidin-3-yl(methyl)sulfamoyl]-4-(3-boronopropyl)pyrrolidine-3-carboxylic acid;(3R,4S)-3-amino-1-[azetidin-3-yl(propan-2-yl)sulfamoyl]-4-(3-boronopropyl)pyrrolidine-3-carboxylic acid;(3R,4S)-3-amino-1-[azetidin-3-yl(propyl)sulfamoyl]-4-(3-boronopropyl)pyrrolidine-3-carboxylic acid (PubChem CID 167611038) has the molecular formula C81H161B6N25O39S6 and a molecular weight of 2366.59 g/mol. Its IUPAC name is (3R,4S)-3-amino-1-[(2-amino-2-carboxyethyl)-(1,3-oxazol-2-yl)sulfamoyl]-4-(3-boronopropyl)pyrrolidine-3-carboxylic acid;(3R,4S)-3-amino-1-[azetidin-3-yl(cyclopropyl)sulfamoyl]-4-(3-boronopropyl)pyrrolidine-3-carboxylic acid;(3R,4S)-3-amino-1-[azetidin-3-yl(ethyl)sulfamoyl]-4-(3-boronopropyl)pyrrolidine-3-carboxylic acid;(3R,4S)-3-amino-1-[azetidin-3-yl(methyl)sulfamoyl]-4-(3-boronopropyl)pyrrolidine-3-carboxylic acid;(3R,4S)-3-amino-1-[azetidin-3-yl(propan-2-yl)sulfamoyl]-4-(3-boronopropyl)pyrrolidine-3-carboxylic acid;(3R,4S)-3-amino-1-[azetidin-3-yl(propyl)sulfamoyl]-4-(3-boronopropyl)pyrrolidine-3-carboxylic acid.

Molecular Properties

• Compound Name: (3R,4S)-3-amino-1-[(2-amino-2-carboxyethyl)-(1,3-oxazol-2-yl)sulfamoyl]-4-(3-boronopropyl)pyrrolidine-3-carboxylic acid;(3R,4S)-3-amino-1-[azetidin-3-yl(cyclopropyl)sulfamoyl]-4-(3-boronopropyl)pyrrolidine-3-carboxylic acid;(3R,4S)-3-amino-1-[azetidin-3-yl(ethyl)sulfamoyl]-4-(3-boronopropyl)pyrrolidine-3-carboxylic acid;(3R,4S)-3-amino-1-[azetidin-3-yl(methyl)sulfamoyl]-4-(3-boronopropyl)pyrrolidine-3-carboxylic acid;(3R,4S)-3-amino-1-[azetidin-3-yl(propan-2-yl)sulfamoyl]-4-(3-boronopropyl)pyrrolidine-3-carboxylic acid;(3R,4S)-3-amino-1-[azetidin-3-yl(propyl)sulfamoyl]-4-(3-boronopropyl)pyrrolidine-3-carboxylic acid
• PubChem CID: 167611038
• Molecular Formula: C81H161B6N25O39S6
• Molecular Weight: 2366.59 g/mol
• Exact Mass: 2366.03
• IUPAC Name: (3R,4S)-3-amino-1-[(2-amino-2-carboxyethyl)-(1,3-oxazol-2-yl)sulfamoyl]-4-(3-boronopropyl)pyrrolidine-3-carboxylic acid;(3R,4S)-3-amino-1-[azetidin-3-yl(cyclopropyl)sulfamoyl]-4-(3-boronopropyl)pyrrolidine-3-carboxylic acid;(3R,4S)-3-amino-1-[azetidin-3-yl(ethyl)sulfamoyl]-4-(3-boronopropyl)pyrrolidine-3-carboxylic acid;(3R,4S)-3-amino-1-[azetidin-3-yl(methyl)sulfamoyl]-4-(3-boronopropyl)pyrrolidine-3-carboxylic acid;(3R,4S)-3-amino-1-[azetidin-3-yl(propan-2-yl)sulfamoyl]-4-(3-boronopropyl)pyrrolidine-3-carboxylic acid;(3R,4S)-3-amino-1-[azetidin-3-yl(propyl)sulfamoyl]-4-(3-boronopropyl)pyrrolidine-3-carboxylic acid
• SMILES: CC(C)N(C1CNC1)S(=O)(=O)N1C[C@H](CCCB(O)O)[C@](N)(C(=O)O)C1.CCCN(C1CNC1)S(=O)(=O)N1C[C@H](CCCB(O)O)[C@](N)(C(=O)O)C1.CCN(C1CNC1)S(=O)(=O)N1C[C@H](CCCB(O)O)[C@](N)(C(=O)O)C1.CN(C1CNC1)S(=O)(=O)N1C[C@H](CCCB(O)O)[C@](N)(C(=O)O)C1.NC(CN(c1ncco1)S(=O)(=O)N1C[C@H](CCCB(O)O)[C@](N)(C(=O)O)C1)C(=O)O.N[C@@]1(C(=O)O)CN(S(=O)(=O)N(C2CC2)C2CNC2)C[C@@H]1CCCB(O)O
• InChI: InChI=1S/C14H24BN5O9S.C14H27BN4O6S.2C14H29BN4O6S.C13H27BN4O6S.C12H25BN4O6S/c16-10(11(21)22)7-20(13-18-4-5-29-13)30(27,28)19-6-9(2-1-3-15(25)26)14(17,8-19)12(23)24;16-14(13(20)21)9-18(8-10(14)2-1-5-15(22)23)26(24,25)19(11-3-4-11)12-6-17-7-12;1-10(2)19(12-6-17-7-12)26(24,25)18-8-11(4-3-5-15(22)23)14(16,9-18)13(20)21;1-2-6-19(12-7-17-8-12)26(24,25)18-9-11(4-3-5-15(22)23)14(16,10-18)13(20)21;1-2-18(11-6-16-7-11)25(23,24)17-8-10(4-3-5-14(21)22)13(15,9-17)12(19)20;1-16(10-5-15-6-10)24(22,23)17-7-9(3-2-4-13(20)21)12(14,8-17)11(18)19/h4-5,9-10,25-26H,1-3,6-8,16-17H2,(H,21,22)(H,23,24);10-12,17,22-23H,1-9,16H2,(H,20,21);10-12,17,22-23H,3-9,16H2,1-2H3,(H,20,21);11-12,17,22-23H,2-10,16H2,1H3,(H,20,21);10-11,16,21-22H,2-9,15H2,1H3,(H,19,20);9-10,15,20-21H,2-8,14H2,1H3,(H,18,19)/t9-,10?,14-;10-,14-;2*11-,14-;10-,13-;9-,12-/m000000/s1
• InChIKey: LBBAFQLGQNPZMW-VYUPJBFVSA-N
• XLogP: -14.91
• TPSA: 1015.90 Ų
• H-Bond Donors: 31
• H-Bond Acceptors: 45
• Rotatable Bonds: 56
• Heavy Atoms: 157
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2366.59
LogP ≤ 5	-14.91
H-Bond Donors ≤ 5	31
H-Bond Acceptors ≤ 10	45

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

The IUPAC name of (3R,4S)-3-amino-1-[(2-amino-2-carboxyethyl)-(1,3-oxazol-2-yl)sulfamoyl]-4-(3-boronopropyl)pyrrolidine-3-carboxylic acid;(3R,4S)-3-amino-1-[azetidin-3-yl(cyclopropyl)sulfamoyl]-4-(3-boronopropyl)pyrrolidine-3-carboxylic acid;(3R,4S)-3-amino-1-[azetidin-3-yl(ethyl)sulfamoyl]-4-(3-boronopropyl)pyrrolidine-3-carboxylic acid;(3R,4S)-3-amino-1-[azetidin-3-yl(methyl)sulfamoyl]-4-(3-boronopropyl)pyrrolidine-3-carboxylic acid;(3R,4S)-3-amino-1-[azetidin-3-yl(propan-2-yl)sulfamoyl]-4-(3-boronopropyl)pyrrolidine-3-carboxylic acid;(3R,4S)-3-amino-1-[azetidin-3-yl(propyl)sulfamoyl]-4-(3-boronopropyl)pyrrolidine-3-carboxylic acid (CID 167611038) is (3R,4S)-3-amino-1-[(2-amino-2-carboxyethyl)-(1,3-oxazol-2-yl)sulfamoyl]-4-(3-boronopropyl)pyrrolidine-3-carboxylic acid;(3R,4S)-3-amino-1-[azetidin-3-yl(cyclopropyl)sulfamoyl]-4-(3-boronopropyl)pyrrolidine-3-carboxylic acid;(3R,4S)-3-amino-1-[azetidin-3-yl(ethyl)sulfamoyl]-4-(3-boronopropyl)pyrrolidine-3-carboxylic acid;(3R,4S)-3-amino-1-[azetidin-3-yl(methyl)sulfamoyl]-4-(3-boronopropyl)pyrrolidine-3-carboxylic acid;(3R,4S)-3-amino-1-[azetidin-3-yl(propan-2-yl)sulfamoyl]-4-(3-boronopropyl)pyrrolidine-3-carboxylic acid;(3R,4S)-3-amino-1-[azetidin-3-yl(propyl)sulfamoyl]-4-(3-boronopropyl)pyrrolidine-3-carboxylic acid.

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

The canonical SMILES for (3R,4S)-3-amino-1-[(2-amino-2-carboxyethyl)-(1,3-oxazol-2-yl)sulfamoyl]-4-(3-boronopropyl)pyrrolidine-3-carboxylic acid;(3R,4S)-3-amino-1-[azetidin-3-yl(cyclopropyl)sulfamoyl]-4-(3-boronopropyl)pyrrolidine-3-carboxylic acid;(3R,4S)-3-amino-1-[azetidin-3-yl(ethyl)sulfamoyl]-4-(3-boronopropyl)pyrrolidine-3-carboxylic acid;(3R,4S)-3-amino-1-[azetidin-3-yl(methyl)sulfamoyl]-4-(3-boronopropyl)pyrrolidine-3-carboxylic acid;(3R,4S)-3-amino-1-[azetidin-3-yl(propan-2-yl)sulfamoyl]-4-(3-boronopropyl)pyrrolidine-3-carboxylic acid;(3R,4S)-3-amino-1-[azetidin-3-yl(propyl)sulfamoyl]-4-(3-boronopropyl)pyrrolidine-3-carboxylic acid is CC(C)N(C1CNC1)S(=O)(=O)N1C[C@H](CCCB(O)O)[C@](N)(C(=O)O)C1.CCCN(C1CNC1)S(=O)(=O)N1C[C@H](CCCB(O)O)[C@](N)(C(=O)O)C1.CCN(C1CNC1)S(=O)(=O)N1C[C@H](CCCB(O)O)[C@](N)(C(=O)O)C1.CN(C1CNC1)S(=O)(=O)N1C[C@H](CCCB(O)O)[C@](N)(C(=O)O)C1.NC(CN(c1ncco1)S(=O)(=O)N1C[C@H](CCCB(O)O)[C@](N)(C(=O)O)C1)C(=O)O.N[C@@]1(C(=O)O)CN(S(=O)(=O)N(C2CC2)C2CNC2)C[C@@H]1CCCB(O)O.

What is the InChIKey of (3R,4S)-3-amino-1-[(2-amino-2-carboxyethyl)-(1,3-oxazol-2-yl)sulfamoyl]-4-(3-boronopropyl)pyrrolidine-3-carboxylic acid;(3R,4S)-3-amino-1-[azetidin-3-yl(cyclopropyl)sulfamoyl]-4-(3-boronopropyl)pyrrolidine-3-carboxylic acid;(3R,4S)-3-amino-1-[azetidin-3-yl(ethyl)sulfamoyl]-4-(3-boronopropyl)pyrrolidine-3-carboxylic acid;(3R,4S)-3-amino-1-[azetidin-3-yl(methyl)sulfamoyl]-4-(3-boronopropyl)pyrrolidine-3-carboxylic acid;(3R,4S)-3-amino-1-[azetidin-3-yl(propan-2-yl)sulfamoyl]-4-(3-boronopropyl)pyrrolidine-3-carboxylic acid;(3R,4S)-3-amino-1-[azetidin-3-yl(propyl)sulfamoyl]-4-(3-boronopropyl)pyrrolidine-3-carboxylic acid?

The InChIKey is LBBAFQLGQNPZMW-VYUPJBFVSA-N. The full InChI is InChI=1S/C14H24BN5O9S.C14H27BN4O6S.2C14H29BN4O6S.C13H27BN4O6S.C12H25BN4O6S/c16-10(11(21)22)7-20(13-18-4-5-29-13)30(27,28)19-6-9(2-1-3-15(25)26)14(17,8-19)12(23)24;16-14(13(20)21)9-18(8-10(14)2-1-5-15(22)23)26(24,25)19(11-3-4-11)12-6-17-7-12;1-10(2)19(12-6-17-7-12)26(24,25)18-8-11(4-3-5-15(22)23)14(16,9-18)13(20)21;1-2-6-19(12-7-17-8-12)26(24,25)18-9-11(4-3-5-15(22)23)14(16,10-18)13(20)21;1-2-18(11-6-16-7-11)25(23,24)17-8-10(4-3-5-14(21)22)13(15,9-17)12(19)20;1-16(10-5-15-6-10)24(22,23)17-7-9(3-2-4-13(20)21)12(14,8-17)11(18)19/h4-5,9-10,25-26H,1-3,6-8,16-17H2,(H,21,22)(H,23,24);10-12,17,22-23H,1-9,16H2,(H,20,21);10-12,17,22-23H,3-9,16H2,1-2H3,(H,20,21);11-12,17,22-23H,2-10,16H2,1H3,(H,20,21);10-11,16,21-22H,2-9,15H2,1H3,(H,19,20);9-10,15,20-21H,2-8,14H2,1H3,(H,18,19)/t9-,10?,14-;10-,14-;2*11-,14-;10-,13-;9-,12-/m000000/s1.

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

(3R,4S)-3-amino-1-[(2-amino-2-carboxyethyl)-(1,3-oxazol-2-yl)sulfamoyl]-4-(3-boronopropyl)pyrrolidine-3-carboxylic acid;(3R,4S)-3-amino-1-[azetidin-3-yl(cyclopropyl)sulfamoyl]-4-(3-boronopropyl)pyrrolidine-3-carboxylic acid;(3R,4S)-3-amino-1-[azetidin-3-yl(ethyl)sulfamoyl]-4-(3-boronopropyl)pyrrolidine-3-carboxylic acid;(3R,4S)-3-amino-1-[azetidin-3-yl(methyl)sulfamoyl]-4-(3-boronopropyl)pyrrolidine-3-carboxylic acid;(3R,4S)-3-amino-1-[azetidin-3-yl(propan-2-yl)sulfamoyl]-4-(3-boronopropyl)pyrrolidine-3-carboxylic acid;(3R,4S)-3-amino-1-[azetidin-3-yl(propyl)sulfamoyl]-4-(3-boronopropyl)pyrrolidine-3-carboxylic acid has a molecular weight of 2366.59 g/mol, XLogP of -14.91, 56 rotatable bonds, 31 hydrogen bond donors, and 45 hydrogen bond acceptors.

Where does this data come from?

All data for (3R,4S)-3-amino-1-[(2-amino-2-carboxyethyl)-(1,3-oxazol-2-yl)sulfamoyl]-4-(3-boronopropyl)pyrrolidine-3-carboxylic acid;(3R,4S)-3-amino-1-[azetidin-3-yl(cyclopropyl)sulfamoyl]-4-(3-boronopropyl)pyrrolidine-3-carboxylic acid;(3R,4S)-3-amino-1-[azetidin-3-yl(ethyl)sulfamoyl]-4-(3-boronopropyl)pyrrolidine-3-carboxylic acid;(3R,4S)-3-amino-1-[azetidin-3-yl(methyl)sulfamoyl]-4-(3-boronopropyl)pyrrolidine-3-carboxylic acid;(3R,4S)-3-amino-1-[azetidin-3-yl(propan-2-yl)sulfamoyl]-4-(3-boronopropyl)pyrrolidine-3-carboxylic acid;(3R,4S)-3-amino-1-[azetidin-3-yl(propyl)sulfamoyl]-4-(3-boronopropyl)pyrrolidine-3-carboxylic acid is sourced from PubChem (CID 167611038), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).