(3R,4S)-3-amino-1-[(2-amino-2-carboxyethyl)-ethylsulfamoyl]-4-(3-boronopropyl)pyrrolidine-3-carboxylic acid;(3R,4S)-3-amino-1-[(2-amino-2-carboxyethyl)-methylsulfamoyl]-4-(3-boronopropyl)pyrrolidine-3-carboxylic acid;(3R,4S)-3-amino-4-(3-boronopropyl)-1-[2,3-diaminopropanoyl(oxan-4-yl)sulfamoyl]pyrrolidine-3-carboxylic acid;(3R,4S)-3-amino-4-(3-boronopropyl)-1-[2,3-diaminopropanoyl(1,3-oxazol-2-yl)sulfamoyl]pyrrolidine-3-carboxylic acid;(3R,4S)-3-amino-4-(3-boronopropyl)-1-[2,3-diaminopropanoyl(piperidin-4-yl)sulfamoyl]pyrrolidine-3-carboxylic acid

C71H142B5N25O39S5 — CID 167544327

About (3R,4S)-3-amino-1-[(2-amino-2-carboxyethyl)-ethylsulfamoyl]-4-(3-boronopropyl)pyrrolidine-3-carboxylic acid;(3R,4S)-3-amino-1-[(2-amino-2-carboxyethyl)-methylsulfamoyl]-4-(3-boronopropyl)pyrrolidine-3-carboxylic acid;(3R,4S)-3-amino-4-(3-boronopropyl)-1-[2,3-diaminopropanoyl(oxan-4-yl)sulfamoyl]pyrrolidine-3-carboxylic acid;(3R,4S)-3-amino-4-(3-boronopropyl)-1-[2,3-diaminopropanoyl(1,3-oxazol-2-yl)sulfamoyl]pyrrolidine-3-carboxylic acid;(3R,4S)-3-amino-4-(3-boronopropyl)-1-[2,3-diaminopropanoyl(piperidin-4-yl)sulfamoyl]pyrrolidine-3-carboxylic acid

(3R,4S)-3-amino-1-[(2-amino-2-carboxyethyl)-ethylsulfamoyl]-4-(3-boronopropyl)pyrrolidine-3-carboxylic acid;(3R,4S)-3-amino-1-[(2-amino-2-carboxyethyl)-methylsulfamoyl]-4-(3-boronopropyl)pyrrolidine-3-carboxylic acid;(3R,4S)-3-amino-4-(3-boronopropyl)-1-[2,3-diaminopropanoyl(oxan-4-yl)sulfamoyl]pyrrolidine-3-carboxylic acid;(3R,4S)-3-amino-4-(3-boronopropyl)-1-[2,3-diaminopropanoyl(1,3-oxazol-2-yl)sulfamoyl]pyrrolidine-3-carboxylic acid;(3R,4S)-3-amino-4-(3-boronopropyl)-1-[2,3-diaminopropanoyl(piperidin-4-yl)sulfamoyl]pyrrolidine-3-carboxylic acid (PubChem CID 167544327) has the molecular formula C71H142B5N25O39S5 and a molecular weight of 2184.45 g/mol. Its IUPAC name is (3R,4S)-3-amino-1-[(2-amino-2-carboxyethyl)-ethylsulfamoyl]-4-(3-boronopropyl)pyrrolidine-3-carboxylic acid;(3R,4S)-3-amino-1-[(2-amino-2-carboxyethyl)-methylsulfamoyl]-4-(3-boronopropyl)pyrrolidine-3-carboxylic acid;(3R,4S)-3-amino-4-(3-boronopropyl)-1-[2,3-diaminopropanoyl(oxan-4-yl)sulfamoyl]pyrrolidine-3-carboxylic acid;(3R,4S)-3-amino-4-(3-boronopropyl)-1-[2,3-diaminopropanoyl(1,3-oxazol-2-yl)sulfamoyl]pyrrolidine-3-carboxylic acid;(3R,4S)-3-amino-4-(3-boronopropyl)-1-[2,3-diaminopropanoyl(piperidin-4-yl)sulfamoyl]pyrrolidine-3-carboxylic acid.

Molecular Properties

• Compound Name: (3R,4S)-3-amino-1-[(2-amino-2-carboxyethyl)-ethylsulfamoyl]-4-(3-boronopropyl)pyrrolidine-3-carboxylic acid;(3R,4S)-3-amino-1-[(2-amino-2-carboxyethyl)-methylsulfamoyl]-4-(3-boronopropyl)pyrrolidine-3-carboxylic acid;(3R,4S)-3-amino-4-(3-boronopropyl)-1-[2,3-diaminopropanoyl(oxan-4-yl)sulfamoyl]pyrrolidine-3-carboxylic acid;(3R,4S)-3-amino-4-(3-boronopropyl)-1-[2,3-diaminopropanoyl(1,3-oxazol-2-yl)sulfamoyl]pyrrolidine-3-carboxylic acid;(3R,4S)-3-amino-4-(3-boronopropyl)-1-[2,3-diaminopropanoyl(piperidin-4-yl)sulfamoyl]pyrrolidine-3-carboxylic acid
• PubChem CID: 167544327
• Molecular Formula: C71H142B5N25O39S5
• Molecular Weight: 2184.45 g/mol
• Exact Mass: 2183.90
• IUPAC Name: (3R,4S)-3-amino-1-[(2-amino-2-carboxyethyl)-ethylsulfamoyl]-4-(3-boronopropyl)pyrrolidine-3-carboxylic acid;(3R,4S)-3-amino-1-[(2-amino-2-carboxyethyl)-methylsulfamoyl]-4-(3-boronopropyl)pyrrolidine-3-carboxylic acid;(3R,4S)-3-amino-4-(3-boronopropyl)-1-[2,3-diaminopropanoyl(oxan-4-yl)sulfamoyl]pyrrolidine-3-carboxylic acid;(3R,4S)-3-amino-4-(3-boronopropyl)-1-[2,3-diaminopropanoyl(1,3-oxazol-2-yl)sulfamoyl]pyrrolidine-3-carboxylic acid;(3R,4S)-3-amino-4-(3-boronopropyl)-1-[2,3-diaminopropanoyl(piperidin-4-yl)sulfamoyl]pyrrolidine-3-carboxylic acid
• SMILES: CCN(CC(N)C(=O)O)S(=O)(=O)N1C[C@H](CCCB(O)O)[C@](N)(C(=O)O)C1.CN(CC(N)C(=O)O)S(=O)(=O)N1C[C@H](CCCB(O)O)[C@](N)(C(=O)O)C1.NCC(N)C(=O)N(C1CCNCC1)S(=O)(=O)N1C[C@H](CCCB(O)O)[C@](N)(C(=O)O)C1.NCC(N)C(=O)N(C1CCOCC1)S(=O)(=O)N1C[C@H](CCCB(O)O)[C@](N)(C(=O)O)C1.NCC(N)C(=O)N(c1ncco1)S(=O)(=O)N1C[C@H](CCCB(O)O)[C@](N)(C(=O)O)C1
• InChI: InChI=1S/C16H33BN6O7S.C16H32BN5O8S.C14H25BN6O8S.C13H27BN4O8S.C12H25BN4O8S/c18-8-13(19)14(24)23(12-3-6-21-7-4-12)31(29,30)22-9-11(2-1-5-17(27)28)16(20,10-22)15(25)26;18-8-13(19)14(23)22(12-3-6-30-7-4-12)31(28,29)21-9-11(2-1-5-17(26)27)16(20,10-21)15(24)25;16-6-10(17)11(22)21(13-19-4-5-29-13)30(27,28)20-7-9(2-1-3-15(25)26)14(18,8-20)12(23)24;1-2-17(7-10(15)11(19)20)27(25,26)18-6-9(4-3-5-14(23)24)13(16,8-18)12(21)22;1-16(6-9(14)10(18)19)26(24,25)17-5-8(3-2-4-13(22)23)12(15,7-17)11(20)21/h11-13,21,27-28H,1-10,18-20H2,(H,25,26);11-13,26-27H,1-10,18-20H2,(H,24,25);4-5,9-10,25-26H,1-3,6-8,16-18H2,(H,23,24);9-10,23-24H,2-8,15-16H2,1H3,(H,19,20)(H,21,22);8-9,22-23H,2-7,14-15H2,1H3,(H,18,19)(H,20,21)/t2*11-,13?,16-;9-,10?,14-;9-,10?,13-;8-,9?,12-/m00000/s1
• InChIKey: BPBUMHZESRZPJY-GZQIUGBBSA-N
• XLogP: -17.46
• TPSA: 1103.26 Ų
• H-Bond Donors: 31
• H-Bond Acceptors: 47
• Rotatable Bonds: 51
• Heavy Atoms: 145
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2184.45
LogP ≤ 5	-17.46
H-Bond Donors ≤ 5	31
H-Bond Acceptors ≤ 10	47

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)-ethylsulfamoyl]-4-(3-boronopropyl)pyrrolidine-3-carboxylic acid;(3R,4S)-3-amino-1-[(2-amino-2-carboxyethyl)-methylsulfamoyl]-4-(3-boronopropyl)pyrrolidine-3-carboxylic acid;(3R,4S)-3-amino-4-(3-boronopropyl)-1-[2,3-diaminopropanoyl(oxan-4-yl)sulfamoyl]pyrrolidine-3-carboxylic acid;(3R,4S)-3-amino-4-(3-boronopropyl)-1-[2,3-diaminopropanoyl(1,3-oxazol-2-yl)sulfamoyl]pyrrolidine-3-carboxylic acid;(3R,4S)-3-amino-4-(3-boronopropyl)-1-[2,3-diaminopropanoyl(piperidin-4-yl)sulfamoyl]pyrrolidine-3-carboxylic acid?

The IUPAC name of (3R,4S)-3-amino-1-[(2-amino-2-carboxyethyl)-ethylsulfamoyl]-4-(3-boronopropyl)pyrrolidine-3-carboxylic acid;(3R,4S)-3-amino-1-[(2-amino-2-carboxyethyl)-methylsulfamoyl]-4-(3-boronopropyl)pyrrolidine-3-carboxylic acid;(3R,4S)-3-amino-4-(3-boronopropyl)-1-[2,3-diaminopropanoyl(oxan-4-yl)sulfamoyl]pyrrolidine-3-carboxylic acid;(3R,4S)-3-amino-4-(3-boronopropyl)-1-[2,3-diaminopropanoyl(1,3-oxazol-2-yl)sulfamoyl]pyrrolidine-3-carboxylic acid;(3R,4S)-3-amino-4-(3-boronopropyl)-1-[2,3-diaminopropanoyl(piperidin-4-yl)sulfamoyl]pyrrolidine-3-carboxylic acid (CID 167544327) is (3R,4S)-3-amino-1-[(2-amino-2-carboxyethyl)-ethylsulfamoyl]-4-(3-boronopropyl)pyrrolidine-3-carboxylic acid;(3R,4S)-3-amino-1-[(2-amino-2-carboxyethyl)-methylsulfamoyl]-4-(3-boronopropyl)pyrrolidine-3-carboxylic acid;(3R,4S)-3-amino-4-(3-boronopropyl)-1-[2,3-diaminopropanoyl(oxan-4-yl)sulfamoyl]pyrrolidine-3-carboxylic acid;(3R,4S)-3-amino-4-(3-boronopropyl)-1-[2,3-diaminopropanoyl(1,3-oxazol-2-yl)sulfamoyl]pyrrolidine-3-carboxylic acid;(3R,4S)-3-amino-4-(3-boronopropyl)-1-[2,3-diaminopropanoyl(piperidin-4-yl)sulfamoyl]pyrrolidine-3-carboxylic acid.

What is the SMILES notation for (3R,4S)-3-amino-1-[(2-amino-2-carboxyethyl)-ethylsulfamoyl]-4-(3-boronopropyl)pyrrolidine-3-carboxylic acid;(3R,4S)-3-amino-1-[(2-amino-2-carboxyethyl)-methylsulfamoyl]-4-(3-boronopropyl)pyrrolidine-3-carboxylic acid;(3R,4S)-3-amino-4-(3-boronopropyl)-1-[2,3-diaminopropanoyl(oxan-4-yl)sulfamoyl]pyrrolidine-3-carboxylic acid;(3R,4S)-3-amino-4-(3-boronopropyl)-1-[2,3-diaminopropanoyl(1,3-oxazol-2-yl)sulfamoyl]pyrrolidine-3-carboxylic acid;(3R,4S)-3-amino-4-(3-boronopropyl)-1-[2,3-diaminopropanoyl(piperidin-4-yl)sulfamoyl]pyrrolidine-3-carboxylic acid?

The canonical SMILES for (3R,4S)-3-amino-1-[(2-amino-2-carboxyethyl)-ethylsulfamoyl]-4-(3-boronopropyl)pyrrolidine-3-carboxylic acid;(3R,4S)-3-amino-1-[(2-amino-2-carboxyethyl)-methylsulfamoyl]-4-(3-boronopropyl)pyrrolidine-3-carboxylic acid;(3R,4S)-3-amino-4-(3-boronopropyl)-1-[2,3-diaminopropanoyl(oxan-4-yl)sulfamoyl]pyrrolidine-3-carboxylic acid;(3R,4S)-3-amino-4-(3-boronopropyl)-1-[2,3-diaminopropanoyl(1,3-oxazol-2-yl)sulfamoyl]pyrrolidine-3-carboxylic acid;(3R,4S)-3-amino-4-(3-boronopropyl)-1-[2,3-diaminopropanoyl(piperidin-4-yl)sulfamoyl]pyrrolidine-3-carboxylic acid is CCN(CC(N)C(=O)O)S(=O)(=O)N1C[C@H](CCCB(O)O)[C@](N)(C(=O)O)C1.CN(CC(N)C(=O)O)S(=O)(=O)N1C[C@H](CCCB(O)O)[C@](N)(C(=O)O)C1.NCC(N)C(=O)N(C1CCNCC1)S(=O)(=O)N1C[C@H](CCCB(O)O)[C@](N)(C(=O)O)C1.NCC(N)C(=O)N(C1CCOCC1)S(=O)(=O)N1C[C@H](CCCB(O)O)[C@](N)(C(=O)O)C1.NCC(N)C(=O)N(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-[(2-amino-2-carboxyethyl)-ethylsulfamoyl]-4-(3-boronopropyl)pyrrolidine-3-carboxylic acid;(3R,4S)-3-amino-1-[(2-amino-2-carboxyethyl)-methylsulfamoyl]-4-(3-boronopropyl)pyrrolidine-3-carboxylic acid;(3R,4S)-3-amino-4-(3-boronopropyl)-1-[2,3-diaminopropanoyl(oxan-4-yl)sulfamoyl]pyrrolidine-3-carboxylic acid;(3R,4S)-3-amino-4-(3-boronopropyl)-1-[2,3-diaminopropanoyl(1,3-oxazol-2-yl)sulfamoyl]pyrrolidine-3-carboxylic acid;(3R,4S)-3-amino-4-(3-boronopropyl)-1-[2,3-diaminopropanoyl(piperidin-4-yl)sulfamoyl]pyrrolidine-3-carboxylic acid?

The InChIKey is BPBUMHZESRZPJY-GZQIUGBBSA-N. The full InChI is InChI=1S/C16H33BN6O7S.C16H32BN5O8S.C14H25BN6O8S.C13H27BN4O8S.C12H25BN4O8S/c18-8-13(19)14(24)23(12-3-6-21-7-4-12)31(29,30)22-9-11(2-1-5-17(27)28)16(20,10-22)15(25)26;18-8-13(19)14(23)22(12-3-6-30-7-4-12)31(28,29)21-9-11(2-1-5-17(26)27)16(20,10-21)15(24)25;16-6-10(17)11(22)21(13-19-4-5-29-13)30(27,28)20-7-9(2-1-3-15(25)26)14(18,8-20)12(23)24;1-2-17(7-10(15)11(19)20)27(25,26)18-6-9(4-3-5-14(23)24)13(16,8-18)12(21)22;1-16(6-9(14)10(18)19)26(24,25)17-5-8(3-2-4-13(22)23)12(15,7-17)11(20)21/h11-13,21,27-28H,1-10,18-20H2,(H,25,26);11-13,26-27H,1-10,18-20H2,(H,24,25);4-5,9-10,25-26H,1-3,6-8,16-18H2,(H,23,24);9-10,23-24H,2-8,15-16H2,1H3,(H,19,20)(H,21,22);8-9,22-23H,2-7,14-15H2,1H3,(H,18,19)(H,20,21)/t2*11-,13?,16-;9-,10?,14-;9-,10?,13-;8-,9?,12-/m00000/s1.

What are the key properties of (3R,4S)-3-amino-1-[(2-amino-2-carboxyethyl)-ethylsulfamoyl]-4-(3-boronopropyl)pyrrolidine-3-carboxylic acid;(3R,4S)-3-amino-1-[(2-amino-2-carboxyethyl)-methylsulfamoyl]-4-(3-boronopropyl)pyrrolidine-3-carboxylic acid;(3R,4S)-3-amino-4-(3-boronopropyl)-1-[2,3-diaminopropanoyl(oxan-4-yl)sulfamoyl]pyrrolidine-3-carboxylic acid;(3R,4S)-3-amino-4-(3-boronopropyl)-1-[2,3-diaminopropanoyl(1,3-oxazol-2-yl)sulfamoyl]pyrrolidine-3-carboxylic acid;(3R,4S)-3-amino-4-(3-boronopropyl)-1-[2,3-diaminopropanoyl(piperidin-4-yl)sulfamoyl]pyrrolidine-3-carboxylic acid?

(3R,4S)-3-amino-1-[(2-amino-2-carboxyethyl)-ethylsulfamoyl]-4-(3-boronopropyl)pyrrolidine-3-carboxylic acid;(3R,4S)-3-amino-1-[(2-amino-2-carboxyethyl)-methylsulfamoyl]-4-(3-boronopropyl)pyrrolidine-3-carboxylic acid;(3R,4S)-3-amino-4-(3-boronopropyl)-1-[2,3-diaminopropanoyl(oxan-4-yl)sulfamoyl]pyrrolidine-3-carboxylic acid;(3R,4S)-3-amino-4-(3-boronopropyl)-1-[2,3-diaminopropanoyl(1,3-oxazol-2-yl)sulfamoyl]pyrrolidine-3-carboxylic acid;(3R,4S)-3-amino-4-(3-boronopropyl)-1-[2,3-diaminopropanoyl(piperidin-4-yl)sulfamoyl]pyrrolidine-3-carboxylic acid has a molecular weight of 2184.45 g/mol, XLogP of -17.46, 51 rotatable bonds, 31 hydrogen bond donors, and 47 hydrogen bond acceptors.

Where does this data come from?

All data for (3R,4S)-3-amino-1-[(2-amino-2-carboxyethyl)-ethylsulfamoyl]-4-(3-boronopropyl)pyrrolidine-3-carboxylic acid;(3R,4S)-3-amino-1-[(2-amino-2-carboxyethyl)-methylsulfamoyl]-4-(3-boronopropyl)pyrrolidine-3-carboxylic acid;(3R,4S)-3-amino-4-(3-boronopropyl)-1-[2,3-diaminopropanoyl(oxan-4-yl)sulfamoyl]pyrrolidine-3-carboxylic acid;(3R,4S)-3-amino-4-(3-boronopropyl)-1-[2,3-diaminopropanoyl(1,3-oxazol-2-yl)sulfamoyl]pyrrolidine-3-carboxylic acid;(3R,4S)-3-amino-4-(3-boronopropyl)-1-[2,3-diaminopropanoyl(piperidin-4-yl)sulfamoyl]pyrrolidine-3-carboxylic acid is sourced from PubChem (CID 167544327), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).