(3R,4S)-3-amino-1-[benzyl(2,3-diaminopropanoyl)sulfamoyl]-4-(3-boronopropyl)pyrrolidine-3-carboxylic acid;(3R,4S)-3-amino-4-(3-boronopropyl)-1-[butyl(2,3-diaminopropanoyl)sulfamoyl]pyrrolidine-3-carboxylic acid;(3R,4S)-3-amino-4-(3-boronopropyl)-1-[cyclopropyl(2,3-diaminopropanoyl)sulfamoyl]pyrrolidine-3-carboxylic acid;(3R,4S)-3-amino-4-(3-boronopropyl)-1-[cyclopropylmethyl(2,3-diaminopropanoyl)sulfamoyl]pyrrolidine-3-carboxylic acid;(3R,4S)-3-amino-4-(3-boronopropyl)-1-[2,3-diaminopropanoyl(2-methylpropyl)sulfamoyl]pyrrolidine-3-carboxylic acid

C77H152B5N25O35S5 — CID 167617257

About (3R,4S)-3-amino-1-[benzyl(2,3-diaminopropanoyl)sulfamoyl]-4-(3-boronopropyl)pyrrolidine-3-carboxylic acid;(3R,4S)-3-amino-4-(3-boronopropyl)-1-[butyl(2,3-diaminopropanoyl)sulfamoyl]pyrrolidine-3-carboxylic acid;(3R,4S)-3-amino-4-(3-boronopropyl)-1-[cyclopropyl(2,3-diaminopropanoyl)sulfamoyl]pyrrolidine-3-carboxylic acid;(3R,4S)-3-amino-4-(3-boronopropyl)-1-[cyclopropylmethyl(2,3-diaminopropanoyl)sulfamoyl]pyrrolidine-3-carboxylic acid;(3R,4S)-3-amino-4-(3-boronopropyl)-1-[2,3-diaminopropanoyl(2-methylpropyl)sulfamoyl]pyrrolidine-3-carboxylic acid

(3R,4S)-3-amino-1-[benzyl(2,3-diaminopropanoyl)sulfamoyl]-4-(3-boronopropyl)pyrrolidine-3-carboxylic acid;(3R,4S)-3-amino-4-(3-boronopropyl)-1-[butyl(2,3-diaminopropanoyl)sulfamoyl]pyrrolidine-3-carboxylic acid;(3R,4S)-3-amino-4-(3-boronopropyl)-1-[cyclopropyl(2,3-diaminopropanoyl)sulfamoyl]pyrrolidine-3-carboxylic acid;(3R,4S)-3-amino-4-(3-boronopropyl)-1-[cyclopropylmethyl(2,3-diaminopropanoyl)sulfamoyl]pyrrolidine-3-carboxylic acid;(3R,4S)-3-amino-4-(3-boronopropyl)-1-[2,3-diaminopropanoyl(2-methylpropyl)sulfamoyl]pyrrolidine-3-carboxylic acid (PubChem CID 167617257) has the molecular formula C77H152B5N25O35S5 and a molecular weight of 2202.60 g/mol. Its IUPAC name is (3R,4S)-3-amino-1-[benzyl(2,3-diaminopropanoyl)sulfamoyl]-4-(3-boronopropyl)pyrrolidine-3-carboxylic acid;(3R,4S)-3-amino-4-(3-boronopropyl)-1-[butyl(2,3-diaminopropanoyl)sulfamoyl]pyrrolidine-3-carboxylic acid;(3R,4S)-3-amino-4-(3-boronopropyl)-1-[cyclopropyl(2,3-diaminopropanoyl)sulfamoyl]pyrrolidine-3-carboxylic acid;(3R,4S)-3-amino-4-(3-boronopropyl)-1-[cyclopropylmethyl(2,3-diaminopropanoyl)sulfamoyl]pyrrolidine-3-carboxylic acid;(3R,4S)-3-amino-4-(3-boronopropyl)-1-[2,3-diaminopropanoyl(2-methylpropyl)sulfamoyl]pyrrolidine-3-carboxylic acid.

Molecular Properties

• Compound Name: (3R,4S)-3-amino-1-[benzyl(2,3-diaminopropanoyl)sulfamoyl]-4-(3-boronopropyl)pyrrolidine-3-carboxylic acid;(3R,4S)-3-amino-4-(3-boronopropyl)-1-[butyl(2,3-diaminopropanoyl)sulfamoyl]pyrrolidine-3-carboxylic acid;(3R,4S)-3-amino-4-(3-boronopropyl)-1-[cyclopropyl(2,3-diaminopropanoyl)sulfamoyl]pyrrolidine-3-carboxylic acid;(3R,4S)-3-amino-4-(3-boronopropyl)-1-[cyclopropylmethyl(2,3-diaminopropanoyl)sulfamoyl]pyrrolidine-3-carboxylic acid;(3R,4S)-3-amino-4-(3-boronopropyl)-1-[2,3-diaminopropanoyl(2-methylpropyl)sulfamoyl]pyrrolidine-3-carboxylic acid
• PubChem CID: 167617257
• Molecular Formula: C77H152B5N25O35S5
• Molecular Weight: 2202.60 g/mol
• Exact Mass: 2202.00
• IUPAC Name: (3R,4S)-3-amino-1-[benzyl(2,3-diaminopropanoyl)sulfamoyl]-4-(3-boronopropyl)pyrrolidine-3-carboxylic acid;(3R,4S)-3-amino-4-(3-boronopropyl)-1-[butyl(2,3-diaminopropanoyl)sulfamoyl]pyrrolidine-3-carboxylic acid;(3R,4S)-3-amino-4-(3-boronopropyl)-1-[cyclopropyl(2,3-diaminopropanoyl)sulfamoyl]pyrrolidine-3-carboxylic acid;(3R,4S)-3-amino-4-(3-boronopropyl)-1-[cyclopropylmethyl(2,3-diaminopropanoyl)sulfamoyl]pyrrolidine-3-carboxylic acid;(3R,4S)-3-amino-4-(3-boronopropyl)-1-[2,3-diaminopropanoyl(2-methylpropyl)sulfamoyl]pyrrolidine-3-carboxylic acid
• SMILES: CC(C)CN(C(=O)C(N)CN)S(=O)(=O)N1C[C@H](CCCB(O)O)[C@](N)(C(=O)O)C1.CCCCN(C(=O)C(N)CN)S(=O)(=O)N1C[C@H](CCCB(O)O)[C@](N)(C(=O)O)C1.NCC(N)C(=O)N(C1CC1)S(=O)(=O)N1C[C@H](CCCB(O)O)[C@](N)(C(=O)O)C1.NCC(N)C(=O)N(CC1CC1)S(=O)(=O)N1C[C@H](CCCB(O)O)[C@](N)(C(=O)O)C1.NCC(N)C(=O)N(Cc1ccccc1)S(=O)(=O)N1C[C@H](CCCB(O)O)[C@](N)(C(=O)O)C1
• InChI: InChI=1S/C18H30BN5O7S.C15H30BN5O7S.2C15H32BN5O7S.C14H28BN5O7S/c20-9-15(21)16(25)24(10-13-5-2-1-3-6-13)32(30,31)23-11-14(7-4-8-19(28)29)18(22,12-23)17(26)27;17-6-12(18)13(22)21(7-10-3-4-10)29(27,28)20-8-11(2-1-5-16(25)26)15(19,9-20)14(23)24;1-10(2)7-21(13(22)12(18)6-17)29(27,28)20-8-11(4-3-5-16(25)26)15(19,9-20)14(23)24;1-2-3-7-21(13(22)12(18)8-17)29(27,28)20-9-11(5-4-6-16(25)26)15(19,10-20)14(23)24;16-6-11(17)12(21)20(10-3-4-10)28(26,27)19-7-9(2-1-5-15(24)25)14(18,8-19)13(22)23/h1-3,5-6,14-15,28-29H,4,7-12,20-22H2,(H,26,27);10-12,25-26H,1-9,17-19H2,(H,23,24);10-12,25-26H,3-9,17-19H2,1-2H3,(H,23,24);11-12,25-26H,2-10,17-19H2,1H3,(H,23,24);9-11,24-25H,1-8,16-18H2,(H,22,23)/t14-,15?,18-;3*11-,12?,15-;9-,11?,14-/m00000/s1
• InChIKey: LXOIWUOVMCDWRB-YIDUEITPSA-N
• XLogP: -15.21
• TPSA: 1067.55 Ų
• H-Bond Donors: 30
• H-Bond Acceptors: 45
• Rotatable Bonds: 55
• Heavy Atoms: 147
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2202.60
LogP ≤ 5	-15.21
H-Bond Donors ≤ 5	30
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-[benzyl(2,3-diaminopropanoyl)sulfamoyl]-4-(3-boronopropyl)pyrrolidine-3-carboxylic acid;(3R,4S)-3-amino-4-(3-boronopropyl)-1-[butyl(2,3-diaminopropanoyl)sulfamoyl]pyrrolidine-3-carboxylic acid;(3R,4S)-3-amino-4-(3-boronopropyl)-1-[cyclopropyl(2,3-diaminopropanoyl)sulfamoyl]pyrrolidine-3-carboxylic acid;(3R,4S)-3-amino-4-(3-boronopropyl)-1-[cyclopropylmethyl(2,3-diaminopropanoyl)sulfamoyl]pyrrolidine-3-carboxylic acid;(3R,4S)-3-amino-4-(3-boronopropyl)-1-[2,3-diaminopropanoyl(2-methylpropyl)sulfamoyl]pyrrolidine-3-carboxylic acid?

The IUPAC name of (3R,4S)-3-amino-1-[benzyl(2,3-diaminopropanoyl)sulfamoyl]-4-(3-boronopropyl)pyrrolidine-3-carboxylic acid;(3R,4S)-3-amino-4-(3-boronopropyl)-1-[butyl(2,3-diaminopropanoyl)sulfamoyl]pyrrolidine-3-carboxylic acid;(3R,4S)-3-amino-4-(3-boronopropyl)-1-[cyclopropyl(2,3-diaminopropanoyl)sulfamoyl]pyrrolidine-3-carboxylic acid;(3R,4S)-3-amino-4-(3-boronopropyl)-1-[cyclopropylmethyl(2,3-diaminopropanoyl)sulfamoyl]pyrrolidine-3-carboxylic acid;(3R,4S)-3-amino-4-(3-boronopropyl)-1-[2,3-diaminopropanoyl(2-methylpropyl)sulfamoyl]pyrrolidine-3-carboxylic acid (CID 167617257) is (3R,4S)-3-amino-1-[benzyl(2,3-diaminopropanoyl)sulfamoyl]-4-(3-boronopropyl)pyrrolidine-3-carboxylic acid;(3R,4S)-3-amino-4-(3-boronopropyl)-1-[butyl(2,3-diaminopropanoyl)sulfamoyl]pyrrolidine-3-carboxylic acid;(3R,4S)-3-amino-4-(3-boronopropyl)-1-[cyclopropyl(2,3-diaminopropanoyl)sulfamoyl]pyrrolidine-3-carboxylic acid;(3R,4S)-3-amino-4-(3-boronopropyl)-1-[cyclopropylmethyl(2,3-diaminopropanoyl)sulfamoyl]pyrrolidine-3-carboxylic acid;(3R,4S)-3-amino-4-(3-boronopropyl)-1-[2,3-diaminopropanoyl(2-methylpropyl)sulfamoyl]pyrrolidine-3-carboxylic acid.

What is the SMILES notation for (3R,4S)-3-amino-1-[benzyl(2,3-diaminopropanoyl)sulfamoyl]-4-(3-boronopropyl)pyrrolidine-3-carboxylic acid;(3R,4S)-3-amino-4-(3-boronopropyl)-1-[butyl(2,3-diaminopropanoyl)sulfamoyl]pyrrolidine-3-carboxylic acid;(3R,4S)-3-amino-4-(3-boronopropyl)-1-[cyclopropyl(2,3-diaminopropanoyl)sulfamoyl]pyrrolidine-3-carboxylic acid;(3R,4S)-3-amino-4-(3-boronopropyl)-1-[cyclopropylmethyl(2,3-diaminopropanoyl)sulfamoyl]pyrrolidine-3-carboxylic acid;(3R,4S)-3-amino-4-(3-boronopropyl)-1-[2,3-diaminopropanoyl(2-methylpropyl)sulfamoyl]pyrrolidine-3-carboxylic acid?

The canonical SMILES for (3R,4S)-3-amino-1-[benzyl(2,3-diaminopropanoyl)sulfamoyl]-4-(3-boronopropyl)pyrrolidine-3-carboxylic acid;(3R,4S)-3-amino-4-(3-boronopropyl)-1-[butyl(2,3-diaminopropanoyl)sulfamoyl]pyrrolidine-3-carboxylic acid;(3R,4S)-3-amino-4-(3-boronopropyl)-1-[cyclopropyl(2,3-diaminopropanoyl)sulfamoyl]pyrrolidine-3-carboxylic acid;(3R,4S)-3-amino-4-(3-boronopropyl)-1-[cyclopropylmethyl(2,3-diaminopropanoyl)sulfamoyl]pyrrolidine-3-carboxylic acid;(3R,4S)-3-amino-4-(3-boronopropyl)-1-[2,3-diaminopropanoyl(2-methylpropyl)sulfamoyl]pyrrolidine-3-carboxylic acid is CC(C)CN(C(=O)C(N)CN)S(=O)(=O)N1C[C@H](CCCB(O)O)[C@](N)(C(=O)O)C1.CCCCN(C(=O)C(N)CN)S(=O)(=O)N1C[C@H](CCCB(O)O)[C@](N)(C(=O)O)C1.NCC(N)C(=O)N(C1CC1)S(=O)(=O)N1C[C@H](CCCB(O)O)[C@](N)(C(=O)O)C1.NCC(N)C(=O)N(CC1CC1)S(=O)(=O)N1C[C@H](CCCB(O)O)[C@](N)(C(=O)O)C1.NCC(N)C(=O)N(Cc1ccccc1)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-[benzyl(2,3-diaminopropanoyl)sulfamoyl]-4-(3-boronopropyl)pyrrolidine-3-carboxylic acid;(3R,4S)-3-amino-4-(3-boronopropyl)-1-[butyl(2,3-diaminopropanoyl)sulfamoyl]pyrrolidine-3-carboxylic acid;(3R,4S)-3-amino-4-(3-boronopropyl)-1-[cyclopropyl(2,3-diaminopropanoyl)sulfamoyl]pyrrolidine-3-carboxylic acid;(3R,4S)-3-amino-4-(3-boronopropyl)-1-[cyclopropylmethyl(2,3-diaminopropanoyl)sulfamoyl]pyrrolidine-3-carboxylic acid;(3R,4S)-3-amino-4-(3-boronopropyl)-1-[2,3-diaminopropanoyl(2-methylpropyl)sulfamoyl]pyrrolidine-3-carboxylic acid?

The InChIKey is LXOIWUOVMCDWRB-YIDUEITPSA-N. The full InChI is InChI=1S/C18H30BN5O7S.C15H30BN5O7S.2C15H32BN5O7S.C14H28BN5O7S/c20-9-15(21)16(25)24(10-13-5-2-1-3-6-13)32(30,31)23-11-14(7-4-8-19(28)29)18(22,12-23)17(26)27;17-6-12(18)13(22)21(7-10-3-4-10)29(27,28)20-8-11(2-1-5-16(25)26)15(19,9-20)14(23)24;1-10(2)7-21(13(22)12(18)6-17)29(27,28)20-8-11(4-3-5-16(25)26)15(19,9-20)14(23)24;1-2-3-7-21(13(22)12(18)8-17)29(27,28)20-9-11(5-4-6-16(25)26)15(19,10-20)14(23)24;16-6-11(17)12(21)20(10-3-4-10)28(26,27)19-7-9(2-1-5-15(24)25)14(18,8-19)13(22)23/h1-3,5-6,14-15,28-29H,4,7-12,20-22H2,(H,26,27);10-12,25-26H,1-9,17-19H2,(H,23,24);10-12,25-26H,3-9,17-19H2,1-2H3,(H,23,24);11-12,25-26H,2-10,17-19H2,1H3,(H,23,24);9-11,24-25H,1-8,16-18H2,(H,22,23)/t14-,15?,18-;3*11-,12?,15-;9-,11?,14-/m00000/s1.

What are the key properties of (3R,4S)-3-amino-1-[benzyl(2,3-diaminopropanoyl)sulfamoyl]-4-(3-boronopropyl)pyrrolidine-3-carboxylic acid;(3R,4S)-3-amino-4-(3-boronopropyl)-1-[butyl(2,3-diaminopropanoyl)sulfamoyl]pyrrolidine-3-carboxylic acid;(3R,4S)-3-amino-4-(3-boronopropyl)-1-[cyclopropyl(2,3-diaminopropanoyl)sulfamoyl]pyrrolidine-3-carboxylic acid;(3R,4S)-3-amino-4-(3-boronopropyl)-1-[cyclopropylmethyl(2,3-diaminopropanoyl)sulfamoyl]pyrrolidine-3-carboxylic acid;(3R,4S)-3-amino-4-(3-boronopropyl)-1-[2,3-diaminopropanoyl(2-methylpropyl)sulfamoyl]pyrrolidine-3-carboxylic acid?

(3R,4S)-3-amino-1-[benzyl(2,3-diaminopropanoyl)sulfamoyl]-4-(3-boronopropyl)pyrrolidine-3-carboxylic acid;(3R,4S)-3-amino-4-(3-boronopropyl)-1-[butyl(2,3-diaminopropanoyl)sulfamoyl]pyrrolidine-3-carboxylic acid;(3R,4S)-3-amino-4-(3-boronopropyl)-1-[cyclopropyl(2,3-diaminopropanoyl)sulfamoyl]pyrrolidine-3-carboxylic acid;(3R,4S)-3-amino-4-(3-boronopropyl)-1-[cyclopropylmethyl(2,3-diaminopropanoyl)sulfamoyl]pyrrolidine-3-carboxylic acid;(3R,4S)-3-amino-4-(3-boronopropyl)-1-[2,3-diaminopropanoyl(2-methylpropyl)sulfamoyl]pyrrolidine-3-carboxylic acid has a molecular weight of 2202.60 g/mol, XLogP of -15.21, 55 rotatable bonds, 30 hydrogen bond donors, and 45 hydrogen bond acceptors.

Where does this data come from?

All data for (3R,4S)-3-amino-1-[benzyl(2,3-diaminopropanoyl)sulfamoyl]-4-(3-boronopropyl)pyrrolidine-3-carboxylic acid;(3R,4S)-3-amino-4-(3-boronopropyl)-1-[butyl(2,3-diaminopropanoyl)sulfamoyl]pyrrolidine-3-carboxylic acid;(3R,4S)-3-amino-4-(3-boronopropyl)-1-[cyclopropyl(2,3-diaminopropanoyl)sulfamoyl]pyrrolidine-3-carboxylic acid;(3R,4S)-3-amino-4-(3-boronopropyl)-1-[cyclopropylmethyl(2,3-diaminopropanoyl)sulfamoyl]pyrrolidine-3-carboxylic acid;(3R,4S)-3-amino-4-(3-boronopropyl)-1-[2,3-diaminopropanoyl(2-methylpropyl)sulfamoyl]pyrrolidine-3-carboxylic acid is sourced from PubChem (CID 167617257), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).