3-[(3S,4R)-4-amino-1-[2-aminoethyl(butyl)sulfamoyl]pyrrolidin-3-yl]propylboronic acid;3-[(3S,4R)-4-amino-1-[2-aminoethyl-[2-(dimethylamino)ethyl]sulfamoyl]pyrrolidin-3-yl]propylboronic acid;3-[(3S,4R)-4-amino-1-[bis(2-aminoethyl)sulfamoyl]pyrrolidin-3-yl]propylboronic acid;3-[(3S,4R)-4-amino-1-[butyl-[2-(dimethylamino)ethyl]sulfamoyl]pyrrolidin-3-yl]propylboronic acid;3-[(3S,4R)-4-amino-1-(dibutylsulfamoyl)pyrrolidin-3-yl]propylboronic acid;pentakis(carbon dioxide)

C72H160B5N21O30S5 — CID 167579845

About 3-[(3S,4R)-4-amino-1-[2-aminoethyl(butyl)sulfamoyl]pyrrolidin-3-yl]propylboronic acid;3-[(3S,4R)-4-amino-1-[2-aminoethyl-[2-(dimethylamino)ethyl]sulfamoyl]pyrrolidin-3-yl]propylboronic acid;3-[(3S,4R)-4-amino-1-[bis(2-aminoethyl)sulfamoyl]pyrrolidin-3-yl]propylboronic acid;3-[(3S,4R)-4-amino-1-[butyl-[2-(dimethylamino)ethyl]sulfamoyl]pyrrolidin-3-yl]propylboronic acid;3-[(3S,4R)-4-amino-1-(dibutylsulfamoyl)pyrrolidin-3-yl]propylboronic acid;pentakis(carbon dioxide)

3-[(3S,4R)-4-amino-1-[2-aminoethyl(butyl)sulfamoyl]pyrrolidin-3-yl]propylboronic acid;3-[(3S,4R)-4-amino-1-[2-aminoethyl-[2-(dimethylamino)ethyl]sulfamoyl]pyrrolidin-3-yl]propylboronic acid;3-[(3S,4R)-4-amino-1-[bis(2-aminoethyl)sulfamoyl]pyrrolidin-3-yl]propylboronic acid;3-[(3S,4R)-4-amino-1-[butyl-[2-(dimethylamino)ethyl]sulfamoyl]pyrrolidin-3-yl]propylboronic acid;3-[(3S,4R)-4-amino-1-(dibutylsulfamoyl)pyrrolidin-3-yl]propylboronic acid;pentakis(carbon dioxide) (PubChem CID 167579845) has the molecular formula C72H160B5N21O30S5 and a molecular weight of 2014.58 g/mol. Its IUPAC name is 3-[(3S,4R)-4-amino-1-[2-aminoethyl(butyl)sulfamoyl]pyrrolidin-3-yl]propylboronic acid;3-[(3S,4R)-4-amino-1-[2-aminoethyl-[2-(dimethylamino)ethyl]sulfamoyl]pyrrolidin-3-yl]propylboronic acid;3-[(3S,4R)-4-amino-1-[bis(2-aminoethyl)sulfamoyl]pyrrolidin-3-yl]propylboronic acid;3-[(3S,4R)-4-amino-1-[butyl-[2-(dimethylamino)ethyl]sulfamoyl]pyrrolidin-3-yl]propylboronic acid;3-[(3S,4R)-4-amino-1-(dibutylsulfamoyl)pyrrolidin-3-yl]propylboronic acid;pentakis(carbon dioxide).

Molecular Properties

• Compound Name: 3-[(3S,4R)-4-amino-1-[2-aminoethyl(butyl)sulfamoyl]pyrrolidin-3-yl]propylboronic acid;3-[(3S,4R)-4-amino-1-[2-aminoethyl-[2-(dimethylamino)ethyl]sulfamoyl]pyrrolidin-3-yl]propylboronic acid;3-[(3S,4R)-4-amino-1-[bis(2-aminoethyl)sulfamoyl]pyrrolidin-3-yl]propylboronic acid;3-[(3S,4R)-4-amino-1-[butyl-[2-(dimethylamino)ethyl]sulfamoyl]pyrrolidin-3-yl]propylboronic acid;3-[(3S,4R)-4-amino-1-(dibutylsulfamoyl)pyrrolidin-3-yl]propylboronic acid;pentakis(carbon dioxide)
• PubChem CID: 167579845
• Molecular Formula: C72H160B5N21O30S5
• Molecular Weight: 2014.58 g/mol
• Exact Mass: 2014.07
• IUPAC Name: 3-[(3S,4R)-4-amino-1-[2-aminoethyl(butyl)sulfamoyl]pyrrolidin-3-yl]propylboronic acid;3-[(3S,4R)-4-amino-1-[2-aminoethyl-[2-(dimethylamino)ethyl]sulfamoyl]pyrrolidin-3-yl]propylboronic acid;3-[(3S,4R)-4-amino-1-[bis(2-aminoethyl)sulfamoyl]pyrrolidin-3-yl]propylboronic acid;3-[(3S,4R)-4-amino-1-[butyl-[2-(dimethylamino)ethyl]sulfamoyl]pyrrolidin-3-yl]propylboronic acid;3-[(3S,4R)-4-amino-1-(dibutylsulfamoyl)pyrrolidin-3-yl]propylboronic acid;pentakis(carbon dioxide)
• SMILES: CCCCN(CCCC)S(=O)(=O)N1C[C@H](CCCB(O)O)[C@@H](N)C1.CCCCN(CCN(C)C)S(=O)(=O)N1C[C@H](CCCB(O)O)[C@@H](N)C1.CCCCN(CCN)S(=O)(=O)N1C[C@H](CCCB(O)O)[C@@H](N)C1.CN(C)CCN(CCN)S(=O)(=O)N1C[C@H](CCCB(O)O)[C@@H](N)C1.NCCN(CCN)S(=O)(=O)N1C[C@H](CCCB(O)O)[C@@H](N)C1.O=C=O.O=C=O.O=C=O.O=C=O.O=C=O
• InChI: InChI=1S/C15H35BN4O4S.C15H34BN3O4S.C13H32BN5O4S.C13H31BN4O4S.C11H28BN5O4S.5CO2/c1-4-5-9-19(11-10-18(2)3)25(23,24)20-12-14(15(17)13-20)7-6-8-16(21)22;1-3-5-10-18(11-6-4-2)24(22,23)19-12-14(15(17)13-19)8-7-9-16(20)21;1-17(2)8-9-18(7-6-15)24(22,23)19-10-12(13(16)11-19)4-3-5-14(20)21;1-2-3-8-17(9-7-15)23(21,22)18-10-12(13(16)11-18)5-4-6-14(19)20;13-4-6-16(7-5-14)22(20,21)17-8-10(11(15)9-17)2-1-3-12(18)19;5*2-1-3/h14-15,21-22H,4-13,17H2,1-3H3;14-15,20-21H,3-13,17H2,1-2H3;12-13,20-21H,3-11,15-16H2,1-2H3;12-13,19-20H,2-11,15-16H2,1H3;10-11,18-19H,1-9,13-15H2;;;;;/t2*14-,15-;2*12-,13-;10-,11-;;;;;/m00000...../s1
• InChIKey: HANGXCUJAMPLPQ-NIHYLZFUSA-N
• XLogP: -9.53
• TPSA: 816.76 Ų
• H-Bond Donors: 19
• H-Bond Acceptors: 41
• Rotatable Bonds: 56
• Heavy Atoms: 133
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2014.58
LogP ≤ 5	-9.53
H-Bond Donors ≤ 5	19
H-Bond Acceptors ≤ 10	41

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-[(3S,4R)-4-amino-1-[2-aminoethyl(butyl)sulfamoyl]pyrrolidin-3-yl]propylboronic acid;3-[(3S,4R)-4-amino-1-[2-aminoethyl-[2-(dimethylamino)ethyl]sulfamoyl]pyrrolidin-3-yl]propylboronic acid;3-[(3S,4R)-4-amino-1-[bis(2-aminoethyl)sulfamoyl]pyrrolidin-3-yl]propylboronic acid;3-[(3S,4R)-4-amino-1-[butyl-[2-(dimethylamino)ethyl]sulfamoyl]pyrrolidin-3-yl]propylboronic acid;3-[(3S,4R)-4-amino-1-(dibutylsulfamoyl)pyrrolidin-3-yl]propylboronic acid;pentakis(carbon dioxide)?

The IUPAC name of 3-[(3S,4R)-4-amino-1-[2-aminoethyl(butyl)sulfamoyl]pyrrolidin-3-yl]propylboronic acid;3-[(3S,4R)-4-amino-1-[2-aminoethyl-[2-(dimethylamino)ethyl]sulfamoyl]pyrrolidin-3-yl]propylboronic acid;3-[(3S,4R)-4-amino-1-[bis(2-aminoethyl)sulfamoyl]pyrrolidin-3-yl]propylboronic acid;3-[(3S,4R)-4-amino-1-[butyl-[2-(dimethylamino)ethyl]sulfamoyl]pyrrolidin-3-yl]propylboronic acid;3-[(3S,4R)-4-amino-1-(dibutylsulfamoyl)pyrrolidin-3-yl]propylboronic acid;pentakis(carbon dioxide) (CID 167579845) is 3-[(3S,4R)-4-amino-1-[2-aminoethyl(butyl)sulfamoyl]pyrrolidin-3-yl]propylboronic acid;3-[(3S,4R)-4-amino-1-[2-aminoethyl-[2-(dimethylamino)ethyl]sulfamoyl]pyrrolidin-3-yl]propylboronic acid;3-[(3S,4R)-4-amino-1-[bis(2-aminoethyl)sulfamoyl]pyrrolidin-3-yl]propylboronic acid;3-[(3S,4R)-4-amino-1-[butyl-[2-(dimethylamino)ethyl]sulfamoyl]pyrrolidin-3-yl]propylboronic acid;3-[(3S,4R)-4-amino-1-(dibutylsulfamoyl)pyrrolidin-3-yl]propylboronic acid;pentakis(carbon dioxide).

What is the SMILES notation for 3-[(3S,4R)-4-amino-1-[2-aminoethyl(butyl)sulfamoyl]pyrrolidin-3-yl]propylboronic acid;3-[(3S,4R)-4-amino-1-[2-aminoethyl-[2-(dimethylamino)ethyl]sulfamoyl]pyrrolidin-3-yl]propylboronic acid;3-[(3S,4R)-4-amino-1-[bis(2-aminoethyl)sulfamoyl]pyrrolidin-3-yl]propylboronic acid;3-[(3S,4R)-4-amino-1-[butyl-[2-(dimethylamino)ethyl]sulfamoyl]pyrrolidin-3-yl]propylboronic acid;3-[(3S,4R)-4-amino-1-(dibutylsulfamoyl)pyrrolidin-3-yl]propylboronic acid;pentakis(carbon dioxide)?

The canonical SMILES for 3-[(3S,4R)-4-amino-1-[2-aminoethyl(butyl)sulfamoyl]pyrrolidin-3-yl]propylboronic acid;3-[(3S,4R)-4-amino-1-[2-aminoethyl-[2-(dimethylamino)ethyl]sulfamoyl]pyrrolidin-3-yl]propylboronic acid;3-[(3S,4R)-4-amino-1-[bis(2-aminoethyl)sulfamoyl]pyrrolidin-3-yl]propylboronic acid;3-[(3S,4R)-4-amino-1-[butyl-[2-(dimethylamino)ethyl]sulfamoyl]pyrrolidin-3-yl]propylboronic acid;3-[(3S,4R)-4-amino-1-(dibutylsulfamoyl)pyrrolidin-3-yl]propylboronic acid;pentakis(carbon dioxide) is CCCCN(CCCC)S(=O)(=O)N1C[C@H](CCCB(O)O)[C@@H](N)C1.CCCCN(CCN(C)C)S(=O)(=O)N1C[C@H](CCCB(O)O)[C@@H](N)C1.CCCCN(CCN)S(=O)(=O)N1C[C@H](CCCB(O)O)[C@@H](N)C1.CN(C)CCN(CCN)S(=O)(=O)N1C[C@H](CCCB(O)O)[C@@H](N)C1.NCCN(CCN)S(=O)(=O)N1C[C@H](CCCB(O)O)[C@@H](N)C1.O=C=O.O=C=O.O=C=O.O=C=O.O=C=O.

What is the InChIKey of 3-[(3S,4R)-4-amino-1-[2-aminoethyl(butyl)sulfamoyl]pyrrolidin-3-yl]propylboronic acid;3-[(3S,4R)-4-amino-1-[2-aminoethyl-[2-(dimethylamino)ethyl]sulfamoyl]pyrrolidin-3-yl]propylboronic acid;3-[(3S,4R)-4-amino-1-[bis(2-aminoethyl)sulfamoyl]pyrrolidin-3-yl]propylboronic acid;3-[(3S,4R)-4-amino-1-[butyl-[2-(dimethylamino)ethyl]sulfamoyl]pyrrolidin-3-yl]propylboronic acid;3-[(3S,4R)-4-amino-1-(dibutylsulfamoyl)pyrrolidin-3-yl]propylboronic acid;pentakis(carbon dioxide)?

The InChIKey is HANGXCUJAMPLPQ-NIHYLZFUSA-N. The full InChI is InChI=1S/C15H35BN4O4S.C15H34BN3O4S.C13H32BN5O4S.C13H31BN4O4S.C11H28BN5O4S.5CO2/c1-4-5-9-19(11-10-18(2)3)25(23,24)20-12-14(15(17)13-20)7-6-8-16(21)22;1-3-5-10-18(11-6-4-2)24(22,23)19-12-14(15(17)13-19)8-7-9-16(20)21;1-17(2)8-9-18(7-6-15)24(22,23)19-10-12(13(16)11-19)4-3-5-14(20)21;1-2-3-8-17(9-7-15)23(21,22)18-10-12(13(16)11-18)5-4-6-14(19)20;13-4-6-16(7-5-14)22(20,21)17-8-10(11(15)9-17)2-1-3-12(18)19;5*2-1-3/h14-15,21-22H,4-13,17H2,1-3H3;14-15,20-21H,3-13,17H2,1-2H3;12-13,20-21H,3-11,15-16H2,1-2H3;12-13,19-20H,2-11,15-16H2,1H3;10-11,18-19H,1-9,13-15H2;;;;;/t2*14-,15-;2*12-,13-;10-,11-;;;;;/m00000...../s1.

What are the key properties of 3-[(3S,4R)-4-amino-1-[2-aminoethyl(butyl)sulfamoyl]pyrrolidin-3-yl]propylboronic acid;3-[(3S,4R)-4-amino-1-[2-aminoethyl-[2-(dimethylamino)ethyl]sulfamoyl]pyrrolidin-3-yl]propylboronic acid;3-[(3S,4R)-4-amino-1-[bis(2-aminoethyl)sulfamoyl]pyrrolidin-3-yl]propylboronic acid;3-[(3S,4R)-4-amino-1-[butyl-[2-(dimethylamino)ethyl]sulfamoyl]pyrrolidin-3-yl]propylboronic acid;3-[(3S,4R)-4-amino-1-(dibutylsulfamoyl)pyrrolidin-3-yl]propylboronic acid;pentakis(carbon dioxide)?

3-[(3S,4R)-4-amino-1-[2-aminoethyl(butyl)sulfamoyl]pyrrolidin-3-yl]propylboronic acid;3-[(3S,4R)-4-amino-1-[2-aminoethyl-[2-(dimethylamino)ethyl]sulfamoyl]pyrrolidin-3-yl]propylboronic acid;3-[(3S,4R)-4-amino-1-[bis(2-aminoethyl)sulfamoyl]pyrrolidin-3-yl]propylboronic acid;3-[(3S,4R)-4-amino-1-[butyl-[2-(dimethylamino)ethyl]sulfamoyl]pyrrolidin-3-yl]propylboronic acid;3-[(3S,4R)-4-amino-1-(dibutylsulfamoyl)pyrrolidin-3-yl]propylboronic acid;pentakis(carbon dioxide) has a molecular weight of 2014.58 g/mol, XLogP of -9.53, 56 rotatable bonds, 19 hydrogen bond donors, and 41 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[(3S,4R)-4-amino-1-[2-aminoethyl(butyl)sulfamoyl]pyrrolidin-3-yl]propylboronic acid;3-[(3S,4R)-4-amino-1-[2-aminoethyl-[2-(dimethylamino)ethyl]sulfamoyl]pyrrolidin-3-yl]propylboronic acid;3-[(3S,4R)-4-amino-1-[bis(2-aminoethyl)sulfamoyl]pyrrolidin-3-yl]propylboronic acid;3-[(3S,4R)-4-amino-1-[butyl-[2-(dimethylamino)ethyl]sulfamoyl]pyrrolidin-3-yl]propylboronic acid;3-[(3S,4R)-4-amino-1-(dibutylsulfamoyl)pyrrolidin-3-yl]propylboronic acid;pentakis(carbon dioxide) is sourced from PubChem (CID 167579845), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).