(3R,4S)-1-[1-(1-aminocyclopropyl)ethyl-ethylsulfamoyl]-3-[[(2S)-2-[[(2S)-2-aminopropanoyl]amino]propanoyl]amino]-4-(3-boronopropyl)pyrrolidine-3-carboxylic acid

C21H41BN6O8S — CID 164837565

About (3R,4S)-1-[1-(1-aminocyclopropyl)ethyl-ethylsulfamoyl]-3-[[(2S)-2-[[(2S)-2-aminopropanoyl]amino]propanoyl]amino]-4-(3-boronopropyl)pyrrolidine-3-carboxylic acid

(3R,4S)-1-[1-(1-aminocyclopropyl)ethyl-ethylsulfamoyl]-3-[[(2S)-2-[[(2S)-2-aminopropanoyl]amino]propanoyl]amino]-4-(3-boronopropyl)pyrrolidine-3-carboxylic acid (PubChem CID 164837565) has the molecular formula C21H41BN6O8S and a molecular weight of 548.47 g/mol. Its IUPAC name is (3R,4S)-1-[1-(1-aminocyclopropyl)ethyl-ethylsulfamoyl]-3-[[(2S)-2-[[(2S)-2-aminopropanoyl]amino]propanoyl]amino]-4-(3-boronopropyl)pyrrolidine-3-carboxylic acid.

Molecular Properties

• Compound Name: (3R,4S)-1-[1-(1-aminocyclopropyl)ethyl-ethylsulfamoyl]-3-[[(2S)-2-[[(2S)-2-aminopropanoyl]amino]propanoyl]amino]-4-(3-boronopropyl)pyrrolidine-3-carboxylic acid
• PubChem CID: 164837565
• Molecular Formula: C21H41BN6O8S
• Molecular Weight: 548.47 g/mol
• Exact Mass: 548.28
• IUPAC Name: (3R,4S)-1-[1-(1-aminocyclopropyl)ethyl-ethylsulfamoyl]-3-[[(2S)-2-[[(2S)-2-aminopropanoyl]amino]propanoyl]amino]-4-(3-boronopropyl)pyrrolidine-3-carboxylic acid
• SMILES: CCN(C(C)C1(N)CC1)S(=O)(=O)N1C[C@H](CCCB(O)O)[C@](NC(=O)[C@H](C)NC(=O)[C@H](C)N)(C(=O)O)C1
• InChI: InChI=1S/C21H41BN6O8S/c1-5-28(15(4)20(24)8-9-20)37(35,36)27-11-16(7-6-10-22(33)34)21(12-27,19(31)32)26-18(30)14(3)25-17(29)13(2)23/h13-16,33-34H,5-12,23-24H2,1-4H3,(H,25,29)(H,26,30)(H,31,32)/t13-,14-,15?,16-,21-/m0/s1
• InChIKey: IBJLYFIXXAVYMS-VTQAXHJASA-N
• XLogP: -2.59
• TPSA: 228.62 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 9
• Rotatable Bonds: 14
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	548.47
LogP ≤ 5	-2.59
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'heavy_metal', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (3R,4S)-1-[1-(1-aminocyclopropyl)ethyl-ethylsulfamoyl]-3-[[(2S)-2-[[(2S)-2-aminopropanoyl]amino]propanoyl]amino]-4-(3-boronopropyl)pyrrolidine-3-carboxylic acid?

The IUPAC name of (3R,4S)-1-[1-(1-aminocyclopropyl)ethyl-ethylsulfamoyl]-3-[[(2S)-2-[[(2S)-2-aminopropanoyl]amino]propanoyl]amino]-4-(3-boronopropyl)pyrrolidine-3-carboxylic acid (CID 164837565) is (3R,4S)-1-[1-(1-aminocyclopropyl)ethyl-ethylsulfamoyl]-3-[[(2S)-2-[[(2S)-2-aminopropanoyl]amino]propanoyl]amino]-4-(3-boronopropyl)pyrrolidine-3-carboxylic acid.

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

The canonical SMILES for (3R,4S)-1-[1-(1-aminocyclopropyl)ethyl-ethylsulfamoyl]-3-[[(2S)-2-[[(2S)-2-aminopropanoyl]amino]propanoyl]amino]-4-(3-boronopropyl)pyrrolidine-3-carboxylic acid is CCN(C(C)C1(N)CC1)S(=O)(=O)N1C[C@H](CCCB(O)O)[C@](NC(=O)[C@H](C)NC(=O)[C@H](C)N)(C(=O)O)C1.

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

The InChIKey is IBJLYFIXXAVYMS-VTQAXHJASA-N. The full InChI is InChI=1S/C21H41BN6O8S/c1-5-28(15(4)20(24)8-9-20)37(35,36)27-11-16(7-6-10-22(33)34)21(12-27,19(31)32)26-18(30)14(3)25-17(29)13(2)23/h13-16,33-34H,5-12,23-24H2,1-4H3,(H,25,29)(H,26,30)(H,31,32)/t13-,14-,15?,16-,21-/m0/s1.

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

(3R,4S)-1-[1-(1-aminocyclopropyl)ethyl-ethylsulfamoyl]-3-[[(2S)-2-[[(2S)-2-aminopropanoyl]amino]propanoyl]amino]-4-(3-boronopropyl)pyrrolidine-3-carboxylic acid has a molecular weight of 548.47 g/mol, XLogP of -2.59, 14 rotatable bonds, 7 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (3R,4S)-1-[1-(1-aminocyclopropyl)ethyl-ethylsulfamoyl]-3-[[(2S)-2-[[(2S)-2-aminopropanoyl]amino]propanoyl]amino]-4-(3-boronopropyl)pyrrolidine-3-carboxylic acid is sourced from PubChem (CID 164837565), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).