(3R,4S)-3-amino-1-[[(1S)-2-[[(2S)-2-aminopropanoyl]amino]-1-carboxyethyl]-ethylsulfamoyl]-4-(3-boronopropyl)pyrrolidine-3-carboxylic acid;(3R,4S)-3-amino-1-[[(1S)-2-[[(2S)-2-aminopropanoyl]amino]-1-carboxyethyl]sulfamoyl]-4-(3-boronopropyl)pyrrolidine-3-carboxylic acid

C30H60B2N10O18S2 — CID 167607948

About (3R,4S)-3-amino-1-[[(1S)-2-[[(2S)-2-aminopropanoyl]amino]-1-carboxyethyl]-ethylsulfamoyl]-4-(3-boronopropyl)pyrrolidine-3-carboxylic acid;(3R,4S)-3-amino-1-[[(1S)-2-[[(2S)-2-aminopropanoyl]amino]-1-carboxyethyl]sulfamoyl]-4-(3-boronopropyl)pyrrolidine-3-carboxylic acid

(3R,4S)-3-amino-1-[[(1S)-2-[[(2S)-2-aminopropanoyl]amino]-1-carboxyethyl]-ethylsulfamoyl]-4-(3-boronopropyl)pyrrolidine-3-carboxylic acid;(3R,4S)-3-amino-1-[[(1S)-2-[[(2S)-2-aminopropanoyl]amino]-1-carboxyethyl]sulfamoyl]-4-(3-boronopropyl)pyrrolidine-3-carboxylic acid (PubChem CID 167607948) has the molecular formula C30H60B2N10O18S2 and a molecular weight of 934.62 g/mol. Its IUPAC name is (3R,4S)-3-amino-1-[[(1S)-2-[[(2S)-2-aminopropanoyl]amino]-1-carboxyethyl]-ethylsulfamoyl]-4-(3-boronopropyl)pyrrolidine-3-carboxylic acid;(3R,4S)-3-amino-1-[[(1S)-2-[[(2S)-2-aminopropanoyl]amino]-1-carboxyethyl]sulfamoyl]-4-(3-boronopropyl)pyrrolidine-3-carboxylic acid.

Molecular Properties

• Compound Name: (3R,4S)-3-amino-1-[[(1S)-2-[[(2S)-2-aminopropanoyl]amino]-1-carboxyethyl]-ethylsulfamoyl]-4-(3-boronopropyl)pyrrolidine-3-carboxylic acid;(3R,4S)-3-amino-1-[[(1S)-2-[[(2S)-2-aminopropanoyl]amino]-1-carboxyethyl]sulfamoyl]-4-(3-boronopropyl)pyrrolidine-3-carboxylic acid
• PubChem CID: 167607948
• Molecular Formula: C30H60B2N10O18S2
• Molecular Weight: 934.62 g/mol
• Exact Mass: 934.37
• IUPAC Name: (3R,4S)-3-amino-1-[[(1S)-2-[[(2S)-2-aminopropanoyl]amino]-1-carboxyethyl]-ethylsulfamoyl]-4-(3-boronopropyl)pyrrolidine-3-carboxylic acid;(3R,4S)-3-amino-1-[[(1S)-2-[[(2S)-2-aminopropanoyl]amino]-1-carboxyethyl]sulfamoyl]-4-(3-boronopropyl)pyrrolidine-3-carboxylic acid
• SMILES: CCN([C@@H](CNC(=O)[C@H](C)N)C(=O)O)S(=O)(=O)N1C[C@H](CCCB(O)O)[C@](N)(C(=O)O)C1.C[C@H](N)C(=O)NC[C@H](NS(=O)(=O)N1C[C@H](CCCB(O)O)[C@](N)(C(=O)O)C1)C(=O)O
• InChI: InChI=1S/C16H32BN5O9S.C14H28BN5O9S/c1-3-22(12(14(24)25)7-20-13(23)10(2)18)32(30,31)21-8-11(5-4-6-17(28)29)16(19,9-21)15(26)27;1-8(16)11(21)18-5-10(12(22)23)19-30(28,29)20-6-9(3-2-4-15(26)27)14(17,7-20)13(24)25/h10-12,28-29H,3-9,18-19H2,1-2H3,(H,20,23)(H,24,25)(H,26,27);8-10,19,26-27H,2-7,16-17H2,1H3,(H,18,21)(H,22,23)(H,24,25)/t10-,11-,12-,16-;8-,9-,10-,14-/m00/s1
• InChIKey: KQKBHVLIDSCNTB-XBBNPADHSA-N
• XLogP: -7.86
• TPSA: 482.43 Ų
• H-Bond Donors: 15
• H-Bond Acceptors: 18
• Rotatable Bonds: 25
• Heavy Atoms: 62
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	934.62
LogP ≤ 5	-7.86
H-Bond Donors ≤ 5	15
H-Bond Acceptors ≤ 10	18

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-[[(1S)-2-[[(2S)-2-aminopropanoyl]amino]-1-carboxyethyl]-ethylsulfamoyl]-4-(3-boronopropyl)pyrrolidine-3-carboxylic acid;(3R,4S)-3-amino-1-[[(1S)-2-[[(2S)-2-aminopropanoyl]amino]-1-carboxyethyl]sulfamoyl]-4-(3-boronopropyl)pyrrolidine-3-carboxylic acid?

The IUPAC name of (3R,4S)-3-amino-1-[[(1S)-2-[[(2S)-2-aminopropanoyl]amino]-1-carboxyethyl]-ethylsulfamoyl]-4-(3-boronopropyl)pyrrolidine-3-carboxylic acid;(3R,4S)-3-amino-1-[[(1S)-2-[[(2S)-2-aminopropanoyl]amino]-1-carboxyethyl]sulfamoyl]-4-(3-boronopropyl)pyrrolidine-3-carboxylic acid (CID 167607948) is (3R,4S)-3-amino-1-[[(1S)-2-[[(2S)-2-aminopropanoyl]amino]-1-carboxyethyl]-ethylsulfamoyl]-4-(3-boronopropyl)pyrrolidine-3-carboxylic acid;(3R,4S)-3-amino-1-[[(1S)-2-[[(2S)-2-aminopropanoyl]amino]-1-carboxyethyl]sulfamoyl]-4-(3-boronopropyl)pyrrolidine-3-carboxylic acid.

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

The canonical SMILES for (3R,4S)-3-amino-1-[[(1S)-2-[[(2S)-2-aminopropanoyl]amino]-1-carboxyethyl]-ethylsulfamoyl]-4-(3-boronopropyl)pyrrolidine-3-carboxylic acid;(3R,4S)-3-amino-1-[[(1S)-2-[[(2S)-2-aminopropanoyl]amino]-1-carboxyethyl]sulfamoyl]-4-(3-boronopropyl)pyrrolidine-3-carboxylic acid is CCN([C@@H](CNC(=O)[C@H](C)N)C(=O)O)S(=O)(=O)N1C[C@H](CCCB(O)O)[C@](N)(C(=O)O)C1.C[C@H](N)C(=O)NC[C@H](NS(=O)(=O)N1C[C@H](CCCB(O)O)[C@](N)(C(=O)O)C1)C(=O)O.

What is the InChIKey of (3R,4S)-3-amino-1-[[(1S)-2-[[(2S)-2-aminopropanoyl]amino]-1-carboxyethyl]-ethylsulfamoyl]-4-(3-boronopropyl)pyrrolidine-3-carboxylic acid;(3R,4S)-3-amino-1-[[(1S)-2-[[(2S)-2-aminopropanoyl]amino]-1-carboxyethyl]sulfamoyl]-4-(3-boronopropyl)pyrrolidine-3-carboxylic acid?

The InChIKey is KQKBHVLIDSCNTB-XBBNPADHSA-N. The full InChI is InChI=1S/C16H32BN5O9S.C14H28BN5O9S/c1-3-22(12(14(24)25)7-20-13(23)10(2)18)32(30,31)21-8-11(5-4-6-17(28)29)16(19,9-21)15(26)27;1-8(16)11(21)18-5-10(12(22)23)19-30(28,29)20-6-9(3-2-4-15(26)27)14(17,7-20)13(24)25/h10-12,28-29H,3-9,18-19H2,1-2H3,(H,20,23)(H,24,25)(H,26,27);8-10,19,26-27H,2-7,16-17H2,1H3,(H,18,21)(H,22,23)(H,24,25)/t10-,11-,12-,16-;8-,9-,10-,14-/m00/s1.

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

(3R,4S)-3-amino-1-[[(1S)-2-[[(2S)-2-aminopropanoyl]amino]-1-carboxyethyl]-ethylsulfamoyl]-4-(3-boronopropyl)pyrrolidine-3-carboxylic acid;(3R,4S)-3-amino-1-[[(1S)-2-[[(2S)-2-aminopropanoyl]amino]-1-carboxyethyl]sulfamoyl]-4-(3-boronopropyl)pyrrolidine-3-carboxylic acid has a molecular weight of 934.62 g/mol, XLogP of -7.86, 25 rotatable bonds, 15 hydrogen bond donors, and 18 hydrogen bond acceptors.

Where does this data come from?

All data for (3R,4S)-3-amino-1-[[(1S)-2-[[(2S)-2-aminopropanoyl]amino]-1-carboxyethyl]-ethylsulfamoyl]-4-(3-boronopropyl)pyrrolidine-3-carboxylic acid;(3R,4S)-3-amino-1-[[(1S)-2-[[(2S)-2-aminopropanoyl]amino]-1-carboxyethyl]sulfamoyl]-4-(3-boronopropyl)pyrrolidine-3-carboxylic acid is sourced from PubChem (CID 167607948), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).