(3R,4S)-3-amino-1-[1-(1-aminocyclopropyl)ethyl-(1,3-oxazol-2-yl)sulfamoyl]-4-(3-boronopropyl)pyrrolidine-3-carboxylic acid;(3R,4S)-3-amino-1-[1-(1-aminocyclopropyl)ethyl-pyrrolidin-3-ylsulfamoyl]-4-(3-boronopropyl)pyrrolidine-3-carboxylic acid

C33H62B2N10O13S2 — CID 167540526

About (3R,4S)-3-amino-1-[1-(1-aminocyclopropyl)ethyl-(1,3-oxazol-2-yl)sulfamoyl]-4-(3-boronopropyl)pyrrolidine-3-carboxylic acid;(3R,4S)-3-amino-1-[1-(1-aminocyclopropyl)ethyl-pyrrolidin-3-ylsulfamoyl]-4-(3-boronopropyl)pyrrolidine-3-carboxylic acid

(3R,4S)-3-amino-1-[1-(1-aminocyclopropyl)ethyl-(1,3-oxazol-2-yl)sulfamoyl]-4-(3-boronopropyl)pyrrolidine-3-carboxylic acid;(3R,4S)-3-amino-1-[1-(1-aminocyclopropyl)ethyl-pyrrolidin-3-ylsulfamoyl]-4-(3-boronopropyl)pyrrolidine-3-carboxylic acid (PubChem CID 167540526) has the molecular formula C33H62B2N10O13S2 and a molecular weight of 892.67 g/mol. Its IUPAC name is (3R,4S)-3-amino-1-[1-(1-aminocyclopropyl)ethyl-(1,3-oxazol-2-yl)sulfamoyl]-4-(3-boronopropyl)pyrrolidine-3-carboxylic acid;(3R,4S)-3-amino-1-[1-(1-aminocyclopropyl)ethyl-pyrrolidin-3-ylsulfamoyl]-4-(3-boronopropyl)pyrrolidine-3-carboxylic acid.

Molecular Properties

• Compound Name: (3R,4S)-3-amino-1-[1-(1-aminocyclopropyl)ethyl-(1,3-oxazol-2-yl)sulfamoyl]-4-(3-boronopropyl)pyrrolidine-3-carboxylic acid;(3R,4S)-3-amino-1-[1-(1-aminocyclopropyl)ethyl-pyrrolidin-3-ylsulfamoyl]-4-(3-boronopropyl)pyrrolidine-3-carboxylic acid
• PubChem CID: 167540526
• Molecular Formula: C33H62B2N10O13S2
• Molecular Weight: 892.67 g/mol
• Exact Mass: 892.41
• IUPAC Name: (3R,4S)-3-amino-1-[1-(1-aminocyclopropyl)ethyl-(1,3-oxazol-2-yl)sulfamoyl]-4-(3-boronopropyl)pyrrolidine-3-carboxylic acid;(3R,4S)-3-amino-1-[1-(1-aminocyclopropyl)ethyl-pyrrolidin-3-ylsulfamoyl]-4-(3-boronopropyl)pyrrolidine-3-carboxylic acid
• SMILES: CC(N(C1CCNC1)S(=O)(=O)N1C[C@H](CCCB(O)O)[C@](N)(C(=O)O)C1)C1(N)CC1.CC(N(c1ncco1)S(=O)(=O)N1C[C@H](CCCB(O)O)[C@](N)(C(=O)O)C1)C1(N)CC1
• InChI: InChI=1S/C17H34BN5O6S.C16H28BN5O7S/c1-12(16(19)5-6-16)23(14-4-8-21-9-14)30(28,29)22-10-13(3-2-7-18(26)27)17(20,11-22)15(24)25;1-11(15(18)4-5-15)22(14-20-7-8-29-14)30(27,28)21-9-12(3-2-6-17(25)26)16(19,10-21)13(23)24/h12-14,21,26-27H,2-11,19-20H2,1H3,(H,24,25);7-8,11-12,25-26H,2-6,9-10,18-19H2,1H3,(H,23,24)/t12?,13-,14?,17-;11?,12-,16-/m00/s1
• InChIKey: BDAQDXPGSXZDLT-NWLQRVCKSA-N
• XLogP: -3.69
• TPSA: 378.90 Ų
• H-Bond Donors: 11
• H-Bond Acceptors: 17
• Rotatable Bonds: 20
• Heavy Atoms: 60
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	892.67
LogP ≤ 5	-3.69
H-Bond Donors ≤ 5	11
H-Bond Acceptors ≤ 10	17

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-[1-(1-aminocyclopropyl)ethyl-(1,3-oxazol-2-yl)sulfamoyl]-4-(3-boronopropyl)pyrrolidine-3-carboxylic acid;(3R,4S)-3-amino-1-[1-(1-aminocyclopropyl)ethyl-pyrrolidin-3-ylsulfamoyl]-4-(3-boronopropyl)pyrrolidine-3-carboxylic acid?

The IUPAC name of (3R,4S)-3-amino-1-[1-(1-aminocyclopropyl)ethyl-(1,3-oxazol-2-yl)sulfamoyl]-4-(3-boronopropyl)pyrrolidine-3-carboxylic acid;(3R,4S)-3-amino-1-[1-(1-aminocyclopropyl)ethyl-pyrrolidin-3-ylsulfamoyl]-4-(3-boronopropyl)pyrrolidine-3-carboxylic acid (CID 167540526) is (3R,4S)-3-amino-1-[1-(1-aminocyclopropyl)ethyl-(1,3-oxazol-2-yl)sulfamoyl]-4-(3-boronopropyl)pyrrolidine-3-carboxylic acid;(3R,4S)-3-amino-1-[1-(1-aminocyclopropyl)ethyl-pyrrolidin-3-ylsulfamoyl]-4-(3-boronopropyl)pyrrolidine-3-carboxylic acid.

What is the SMILES notation for (3R,4S)-3-amino-1-[1-(1-aminocyclopropyl)ethyl-(1,3-oxazol-2-yl)sulfamoyl]-4-(3-boronopropyl)pyrrolidine-3-carboxylic acid;(3R,4S)-3-amino-1-[1-(1-aminocyclopropyl)ethyl-pyrrolidin-3-ylsulfamoyl]-4-(3-boronopropyl)pyrrolidine-3-carboxylic acid?

The canonical SMILES for (3R,4S)-3-amino-1-[1-(1-aminocyclopropyl)ethyl-(1,3-oxazol-2-yl)sulfamoyl]-4-(3-boronopropyl)pyrrolidine-3-carboxylic acid;(3R,4S)-3-amino-1-[1-(1-aminocyclopropyl)ethyl-pyrrolidin-3-ylsulfamoyl]-4-(3-boronopropyl)pyrrolidine-3-carboxylic acid is CC(N(C1CCNC1)S(=O)(=O)N1C[C@H](CCCB(O)O)[C@](N)(C(=O)O)C1)C1(N)CC1.CC(N(c1ncco1)S(=O)(=O)N1C[C@H](CCCB(O)O)[C@](N)(C(=O)O)C1)C1(N)CC1.

What is the InChIKey of (3R,4S)-3-amino-1-[1-(1-aminocyclopropyl)ethyl-(1,3-oxazol-2-yl)sulfamoyl]-4-(3-boronopropyl)pyrrolidine-3-carboxylic acid;(3R,4S)-3-amino-1-[1-(1-aminocyclopropyl)ethyl-pyrrolidin-3-ylsulfamoyl]-4-(3-boronopropyl)pyrrolidine-3-carboxylic acid?

The InChIKey is BDAQDXPGSXZDLT-NWLQRVCKSA-N. The full InChI is InChI=1S/C17H34BN5O6S.C16H28BN5O7S/c1-12(16(19)5-6-16)23(14-4-8-21-9-14)30(28,29)22-10-13(3-2-7-18(26)27)17(20,11-22)15(24)25;1-11(15(18)4-5-15)22(14-20-7-8-29-14)30(27,28)21-9-12(3-2-6-17(25)26)16(19,10-21)13(23)24/h12-14,21,26-27H,2-11,19-20H2,1H3,(H,24,25);7-8,11-12,25-26H,2-6,9-10,18-19H2,1H3,(H,23,24)/t12?,13-,14?,17-;11?,12-,16-/m00/s1.

What are the key properties of (3R,4S)-3-amino-1-[1-(1-aminocyclopropyl)ethyl-(1,3-oxazol-2-yl)sulfamoyl]-4-(3-boronopropyl)pyrrolidine-3-carboxylic acid;(3R,4S)-3-amino-1-[1-(1-aminocyclopropyl)ethyl-pyrrolidin-3-ylsulfamoyl]-4-(3-boronopropyl)pyrrolidine-3-carboxylic acid?

(3R,4S)-3-amino-1-[1-(1-aminocyclopropyl)ethyl-(1,3-oxazol-2-yl)sulfamoyl]-4-(3-boronopropyl)pyrrolidine-3-carboxylic acid;(3R,4S)-3-amino-1-[1-(1-aminocyclopropyl)ethyl-pyrrolidin-3-ylsulfamoyl]-4-(3-boronopropyl)pyrrolidine-3-carboxylic acid has a molecular weight of 892.67 g/mol, XLogP of -3.69, 20 rotatable bonds, 11 hydrogen bond donors, and 17 hydrogen bond acceptors.

Where does this data come from?

All data for (3R,4S)-3-amino-1-[1-(1-aminocyclopropyl)ethyl-(1,3-oxazol-2-yl)sulfamoyl]-4-(3-boronopropyl)pyrrolidine-3-carboxylic acid;(3R,4S)-3-amino-1-[1-(1-aminocyclopropyl)ethyl-pyrrolidin-3-ylsulfamoyl]-4-(3-boronopropyl)pyrrolidine-3-carboxylic acid is sourced from PubChem (CID 167540526), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).