(3R,4S)-3-amino-1-[azetidin-3-yl(oxan-4-yl)sulfamoyl]-4-(3-boronopropyl)pyrrolidine-3-carboxylic acid;(3R,4S)-3-amino-1-[azetidin-3-yl(1,3-oxazol-2-yl)sulfamoyl]-4-(3-boronopropyl)pyrrolidine-3-carboxylic acid;(3R,4S)-3-amino-1-[azetidin-3-yl(oxolan-3-yl)sulfamoyl]-4-(3-boronopropyl)pyrrolidine-3-carboxylic acid;(3R,4S)-3-amino-1-[azetidin-3-yl(piperidin-4-yl)sulfamoyl]-4-(3-boronopropyl)pyrrolidine-3-carboxylic acid;(3R,4S)-3-amino-1-[azetidin-3-yl(pyridin-2-ylmethyl)sulfamoyl]-4-(3-boronopropyl)pyrrolidine-3-carboxylic acid;(3R,4S)-3-amino-1-[azetidin-3-yl(pyridin-4-ylmethyl)sulfamoyl]-4-(3-boronopropyl)pyrrolidine-3-carboxylic acid

C95H172B6N28O39S6 — CID 167627922

About (3R,4S)-3-amino-1-[azetidin-3-yl(oxan-4-yl)sulfamoyl]-4-(3-boronopropyl)pyrrolidine-3-carboxylic acid;(3R,4S)-3-amino-1-[azetidin-3-yl(1,3-oxazol-2-yl)sulfamoyl]-4-(3-boronopropyl)pyrrolidine-3-carboxylic acid;(3R,4S)-3-amino-1-[azetidin-3-yl(oxolan-3-yl)sulfamoyl]-4-(3-boronopropyl)pyrrolidine-3-carboxylic acid;(3R,4S)-3-amino-1-[azetidin-3-yl(piperidin-4-yl)sulfamoyl]-4-(3-boronopropyl)pyrrolidine-3-carboxylic acid;(3R,4S)-3-amino-1-[azetidin-3-yl(pyridin-2-ylmethyl)sulfamoyl]-4-(3-boronopropyl)pyrrolidine-3-carboxylic acid;(3R,4S)-3-amino-1-[azetidin-3-yl(pyridin-4-ylmethyl)sulfamoyl]-4-(3-boronopropyl)pyrrolidine-3-carboxylic acid

(3R,4S)-3-amino-1-[azetidin-3-yl(oxan-4-yl)sulfamoyl]-4-(3-boronopropyl)pyrrolidine-3-carboxylic acid;(3R,4S)-3-amino-1-[azetidin-3-yl(1,3-oxazol-2-yl)sulfamoyl]-4-(3-boronopropyl)pyrrolidine-3-carboxylic acid;(3R,4S)-3-amino-1-[azetidin-3-yl(oxolan-3-yl)sulfamoyl]-4-(3-boronopropyl)pyrrolidine-3-carboxylic acid;(3R,4S)-3-amino-1-[azetidin-3-yl(piperidin-4-yl)sulfamoyl]-4-(3-boronopropyl)pyrrolidine-3-carboxylic acid;(3R,4S)-3-amino-1-[azetidin-3-yl(pyridin-2-ylmethyl)sulfamoyl]-4-(3-boronopropyl)pyrrolidine-3-carboxylic acid;(3R,4S)-3-amino-1-[azetidin-3-yl(pyridin-4-ylmethyl)sulfamoyl]-4-(3-boronopropyl)pyrrolidine-3-carboxylic acid (PubChem CID 167627922) has the molecular formula C95H172B6N28O39S6 and a molecular weight of 2587.85 g/mol. Its IUPAC name is (3R,4S)-3-amino-1-[azetidin-3-yl(oxan-4-yl)sulfamoyl]-4-(3-boronopropyl)pyrrolidine-3-carboxylic acid;(3R,4S)-3-amino-1-[azetidin-3-yl(1,3-oxazol-2-yl)sulfamoyl]-4-(3-boronopropyl)pyrrolidine-3-carboxylic acid;(3R,4S)-3-amino-1-[azetidin-3-yl(oxolan-3-yl)sulfamoyl]-4-(3-boronopropyl)pyrrolidine-3-carboxylic acid;(3R,4S)-3-amino-1-[azetidin-3-yl(piperidin-4-yl)sulfamoyl]-4-(3-boronopropyl)pyrrolidine-3-carboxylic acid;(3R,4S)-3-amino-1-[azetidin-3-yl(pyridin-2-ylmethyl)sulfamoyl]-4-(3-boronopropyl)pyrrolidine-3-carboxylic acid;(3R,4S)-3-amino-1-[azetidin-3-yl(pyridin-4-ylmethyl)sulfamoyl]-4-(3-boronopropyl)pyrrolidine-3-carboxylic acid.

Molecular Properties

• Compound Name: (3R,4S)-3-amino-1-[azetidin-3-yl(oxan-4-yl)sulfamoyl]-4-(3-boronopropyl)pyrrolidine-3-carboxylic acid;(3R,4S)-3-amino-1-[azetidin-3-yl(1,3-oxazol-2-yl)sulfamoyl]-4-(3-boronopropyl)pyrrolidine-3-carboxylic acid;(3R,4S)-3-amino-1-[azetidin-3-yl(oxolan-3-yl)sulfamoyl]-4-(3-boronopropyl)pyrrolidine-3-carboxylic acid;(3R,4S)-3-amino-1-[azetidin-3-yl(piperidin-4-yl)sulfamoyl]-4-(3-boronopropyl)pyrrolidine-3-carboxylic acid;(3R,4S)-3-amino-1-[azetidin-3-yl(pyridin-2-ylmethyl)sulfamoyl]-4-(3-boronopropyl)pyrrolidine-3-carboxylic acid;(3R,4S)-3-amino-1-[azetidin-3-yl(pyridin-4-ylmethyl)sulfamoyl]-4-(3-boronopropyl)pyrrolidine-3-carboxylic acid
• PubChem CID: 167627922
• Molecular Formula: C95H172B6N28O39S6
• Molecular Weight: 2587.85 g/mol
• Exact Mass: 2587.12
• IUPAC Name: (3R,4S)-3-amino-1-[azetidin-3-yl(oxan-4-yl)sulfamoyl]-4-(3-boronopropyl)pyrrolidine-3-carboxylic acid;(3R,4S)-3-amino-1-[azetidin-3-yl(1,3-oxazol-2-yl)sulfamoyl]-4-(3-boronopropyl)pyrrolidine-3-carboxylic acid;(3R,4S)-3-amino-1-[azetidin-3-yl(oxolan-3-yl)sulfamoyl]-4-(3-boronopropyl)pyrrolidine-3-carboxylic acid;(3R,4S)-3-amino-1-[azetidin-3-yl(piperidin-4-yl)sulfamoyl]-4-(3-boronopropyl)pyrrolidine-3-carboxylic acid;(3R,4S)-3-amino-1-[azetidin-3-yl(pyridin-2-ylmethyl)sulfamoyl]-4-(3-boronopropyl)pyrrolidine-3-carboxylic acid;(3R,4S)-3-amino-1-[azetidin-3-yl(pyridin-4-ylmethyl)sulfamoyl]-4-(3-boronopropyl)pyrrolidine-3-carboxylic acid
• SMILES: N[C@@]1(C(=O)O)CN(S(=O)(=O)N(C2CCNCC2)C2CNC2)C[C@@H]1CCCB(O)O.N[C@@]1(C(=O)O)CN(S(=O)(=O)N(C2CCOCC2)C2CNC2)C[C@@H]1CCCB(O)O.N[C@@]1(C(=O)O)CN(S(=O)(=O)N(C2CNC2)C2CCOC2)C[C@@H]1CCCB(O)O.N[C@@]1(C(=O)O)CN(S(=O)(=O)N(Cc2ccccn2)C2CNC2)C[C@@H]1CCCB(O)O.N[C@@]1(C(=O)O)CN(S(=O)(=O)N(Cc2ccncc2)C2CNC2)C[C@@H]1CCCB(O)O.N[C@@]1(C(=O)O)CN(S(=O)(=O)N(c2ncco2)C2CNC2)C[C@@H]1CCCB(O)O
• InChI: InChI=1S/2C17H28BN5O6S.C16H32BN5O6S.C16H31BN4O7S.C15H29BN4O7S.C14H24BN5O7S/c19-17(16(24)25)12-22(11-14(17)2-1-5-18(26)27)30(28,29)23(15-8-21-9-15)10-13-3-6-20-7-4-13;19-17(16(24)25)12-22(10-13(17)4-3-6-18(26)27)30(28,29)23(15-8-20-9-15)11-14-5-1-2-7-21-14;18-16(15(23)24)11-21(10-12(16)2-1-5-17(25)26)29(27,28)22(14-8-20-9-14)13-3-6-19-7-4-13;18-16(15(22)23)11-20(10-12(16)2-1-5-17(24)25)29(26,27)21(14-8-19-9-14)13-3-6-28-7-4-13;17-15(14(21)22)10-19(8-11(15)2-1-4-16(23)24)28(25,26)20(13-6-18-7-13)12-3-5-27-9-12;16-14(12(21)22)9-19(8-10(14)2-1-3-15(23)24)28(25,26)20(11-6-17-7-11)13-18-4-5-27-13/h3-4,6-7,14-15,21,26-27H,1-2,5,8-12,19H2,(H,24,25);1-2,5,7,13,15,20,26-27H,3-4,6,8-12,19H2,(H,24,25);12-14,19-20,25-26H,1-11,18H2,(H,23,24);12-14,19,24-25H,1-11,18H2,(H,22,23);11-13,18,23-24H,1-10,17H2,(H,21,22);4-5,10-11,17,23-24H,1-3,6-9,16H2,(H,21,22)/t14-,17-;13-,17-;2*12-,16-;11-,12?,15-;10-,14-/m000000/s1
• InChIKey: NJHCLSGHSKFYEI-CEGLCEPKSA-N
• XLogP: -14.07
• TPSA: 1020.88 Ų
• H-Bond Donors: 31
• H-Bond Acceptors: 49
• Rotatable Bonds: 56
• Heavy Atoms: 174
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2587.85
LogP ≤ 5	-14.07
H-Bond Donors ≤ 5	31
H-Bond Acceptors ≤ 10	49

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-[azetidin-3-yl(oxan-4-yl)sulfamoyl]-4-(3-boronopropyl)pyrrolidine-3-carboxylic acid;(3R,4S)-3-amino-1-[azetidin-3-yl(1,3-oxazol-2-yl)sulfamoyl]-4-(3-boronopropyl)pyrrolidine-3-carboxylic acid;(3R,4S)-3-amino-1-[azetidin-3-yl(oxolan-3-yl)sulfamoyl]-4-(3-boronopropyl)pyrrolidine-3-carboxylic acid;(3R,4S)-3-amino-1-[azetidin-3-yl(piperidin-4-yl)sulfamoyl]-4-(3-boronopropyl)pyrrolidine-3-carboxylic acid;(3R,4S)-3-amino-1-[azetidin-3-yl(pyridin-2-ylmethyl)sulfamoyl]-4-(3-boronopropyl)pyrrolidine-3-carboxylic acid;(3R,4S)-3-amino-1-[azetidin-3-yl(pyridin-4-ylmethyl)sulfamoyl]-4-(3-boronopropyl)pyrrolidine-3-carboxylic acid?

The IUPAC name of (3R,4S)-3-amino-1-[azetidin-3-yl(oxan-4-yl)sulfamoyl]-4-(3-boronopropyl)pyrrolidine-3-carboxylic acid;(3R,4S)-3-amino-1-[azetidin-3-yl(1,3-oxazol-2-yl)sulfamoyl]-4-(3-boronopropyl)pyrrolidine-3-carboxylic acid;(3R,4S)-3-amino-1-[azetidin-3-yl(oxolan-3-yl)sulfamoyl]-4-(3-boronopropyl)pyrrolidine-3-carboxylic acid;(3R,4S)-3-amino-1-[azetidin-3-yl(piperidin-4-yl)sulfamoyl]-4-(3-boronopropyl)pyrrolidine-3-carboxylic acid;(3R,4S)-3-amino-1-[azetidin-3-yl(pyridin-2-ylmethyl)sulfamoyl]-4-(3-boronopropyl)pyrrolidine-3-carboxylic acid;(3R,4S)-3-amino-1-[azetidin-3-yl(pyridin-4-ylmethyl)sulfamoyl]-4-(3-boronopropyl)pyrrolidine-3-carboxylic acid (CID 167627922) is (3R,4S)-3-amino-1-[azetidin-3-yl(oxan-4-yl)sulfamoyl]-4-(3-boronopropyl)pyrrolidine-3-carboxylic acid;(3R,4S)-3-amino-1-[azetidin-3-yl(1,3-oxazol-2-yl)sulfamoyl]-4-(3-boronopropyl)pyrrolidine-3-carboxylic acid;(3R,4S)-3-amino-1-[azetidin-3-yl(oxolan-3-yl)sulfamoyl]-4-(3-boronopropyl)pyrrolidine-3-carboxylic acid;(3R,4S)-3-amino-1-[azetidin-3-yl(piperidin-4-yl)sulfamoyl]-4-(3-boronopropyl)pyrrolidine-3-carboxylic acid;(3R,4S)-3-amino-1-[azetidin-3-yl(pyridin-2-ylmethyl)sulfamoyl]-4-(3-boronopropyl)pyrrolidine-3-carboxylic acid;(3R,4S)-3-amino-1-[azetidin-3-yl(pyridin-4-ylmethyl)sulfamoyl]-4-(3-boronopropyl)pyrrolidine-3-carboxylic acid.

What is the SMILES notation for (3R,4S)-3-amino-1-[azetidin-3-yl(oxan-4-yl)sulfamoyl]-4-(3-boronopropyl)pyrrolidine-3-carboxylic acid;(3R,4S)-3-amino-1-[azetidin-3-yl(1,3-oxazol-2-yl)sulfamoyl]-4-(3-boronopropyl)pyrrolidine-3-carboxylic acid;(3R,4S)-3-amino-1-[azetidin-3-yl(oxolan-3-yl)sulfamoyl]-4-(3-boronopropyl)pyrrolidine-3-carboxylic acid;(3R,4S)-3-amino-1-[azetidin-3-yl(piperidin-4-yl)sulfamoyl]-4-(3-boronopropyl)pyrrolidine-3-carboxylic acid;(3R,4S)-3-amino-1-[azetidin-3-yl(pyridin-2-ylmethyl)sulfamoyl]-4-(3-boronopropyl)pyrrolidine-3-carboxylic acid;(3R,4S)-3-amino-1-[azetidin-3-yl(pyridin-4-ylmethyl)sulfamoyl]-4-(3-boronopropyl)pyrrolidine-3-carboxylic acid?

The canonical SMILES for (3R,4S)-3-amino-1-[azetidin-3-yl(oxan-4-yl)sulfamoyl]-4-(3-boronopropyl)pyrrolidine-3-carboxylic acid;(3R,4S)-3-amino-1-[azetidin-3-yl(1,3-oxazol-2-yl)sulfamoyl]-4-(3-boronopropyl)pyrrolidine-3-carboxylic acid;(3R,4S)-3-amino-1-[azetidin-3-yl(oxolan-3-yl)sulfamoyl]-4-(3-boronopropyl)pyrrolidine-3-carboxylic acid;(3R,4S)-3-amino-1-[azetidin-3-yl(piperidin-4-yl)sulfamoyl]-4-(3-boronopropyl)pyrrolidine-3-carboxylic acid;(3R,4S)-3-amino-1-[azetidin-3-yl(pyridin-2-ylmethyl)sulfamoyl]-4-(3-boronopropyl)pyrrolidine-3-carboxylic acid;(3R,4S)-3-amino-1-[azetidin-3-yl(pyridin-4-ylmethyl)sulfamoyl]-4-(3-boronopropyl)pyrrolidine-3-carboxylic acid is N[C@@]1(C(=O)O)CN(S(=O)(=O)N(C2CCNCC2)C2CNC2)C[C@@H]1CCCB(O)O.N[C@@]1(C(=O)O)CN(S(=O)(=O)N(C2CCOCC2)C2CNC2)C[C@@H]1CCCB(O)O.N[C@@]1(C(=O)O)CN(S(=O)(=O)N(C2CNC2)C2CCOC2)C[C@@H]1CCCB(O)O.N[C@@]1(C(=O)O)CN(S(=O)(=O)N(Cc2ccccn2)C2CNC2)C[C@@H]1CCCB(O)O.N[C@@]1(C(=O)O)CN(S(=O)(=O)N(Cc2ccncc2)C2CNC2)C[C@@H]1CCCB(O)O.N[C@@]1(C(=O)O)CN(S(=O)(=O)N(c2ncco2)C2CNC2)C[C@@H]1CCCB(O)O.

What is the InChIKey of (3R,4S)-3-amino-1-[azetidin-3-yl(oxan-4-yl)sulfamoyl]-4-(3-boronopropyl)pyrrolidine-3-carboxylic acid;(3R,4S)-3-amino-1-[azetidin-3-yl(1,3-oxazol-2-yl)sulfamoyl]-4-(3-boronopropyl)pyrrolidine-3-carboxylic acid;(3R,4S)-3-amino-1-[azetidin-3-yl(oxolan-3-yl)sulfamoyl]-4-(3-boronopropyl)pyrrolidine-3-carboxylic acid;(3R,4S)-3-amino-1-[azetidin-3-yl(piperidin-4-yl)sulfamoyl]-4-(3-boronopropyl)pyrrolidine-3-carboxylic acid;(3R,4S)-3-amino-1-[azetidin-3-yl(pyridin-2-ylmethyl)sulfamoyl]-4-(3-boronopropyl)pyrrolidine-3-carboxylic acid;(3R,4S)-3-amino-1-[azetidin-3-yl(pyridin-4-ylmethyl)sulfamoyl]-4-(3-boronopropyl)pyrrolidine-3-carboxylic acid?

The InChIKey is NJHCLSGHSKFYEI-CEGLCEPKSA-N. The full InChI is InChI=1S/2C17H28BN5O6S.C16H32BN5O6S.C16H31BN4O7S.C15H29BN4O7S.C14H24BN5O7S/c19-17(16(24)25)12-22(11-14(17)2-1-5-18(26)27)30(28,29)23(15-8-21-9-15)10-13-3-6-20-7-4-13;19-17(16(24)25)12-22(10-13(17)4-3-6-18(26)27)30(28,29)23(15-8-20-9-15)11-14-5-1-2-7-21-14;18-16(15(23)24)11-21(10-12(16)2-1-5-17(25)26)29(27,28)22(14-8-20-9-14)13-3-6-19-7-4-13;18-16(15(22)23)11-20(10-12(16)2-1-5-17(24)25)29(26,27)21(14-8-19-9-14)13-3-6-28-7-4-13;17-15(14(21)22)10-19(8-11(15)2-1-4-16(23)24)28(25,26)20(13-6-18-7-13)12-3-5-27-9-12;16-14(12(21)22)9-19(8-10(14)2-1-3-15(23)24)28(25,26)20(11-6-17-7-11)13-18-4-5-27-13/h3-4,6-7,14-15,21,26-27H,1-2,5,8-12,19H2,(H,24,25);1-2,5,7,13,15,20,26-27H,3-4,6,8-12,19H2,(H,24,25);12-14,19-20,25-26H,1-11,18H2,(H,23,24);12-14,19,24-25H,1-11,18H2,(H,22,23);11-13,18,23-24H,1-10,17H2,(H,21,22);4-5,10-11,17,23-24H,1-3,6-9,16H2,(H,21,22)/t14-,17-;13-,17-;2*12-,16-;11-,12?,15-;10-,14-/m000000/s1.

What are the key properties of (3R,4S)-3-amino-1-[azetidin-3-yl(oxan-4-yl)sulfamoyl]-4-(3-boronopropyl)pyrrolidine-3-carboxylic acid;(3R,4S)-3-amino-1-[azetidin-3-yl(1,3-oxazol-2-yl)sulfamoyl]-4-(3-boronopropyl)pyrrolidine-3-carboxylic acid;(3R,4S)-3-amino-1-[azetidin-3-yl(oxolan-3-yl)sulfamoyl]-4-(3-boronopropyl)pyrrolidine-3-carboxylic acid;(3R,4S)-3-amino-1-[azetidin-3-yl(piperidin-4-yl)sulfamoyl]-4-(3-boronopropyl)pyrrolidine-3-carboxylic acid;(3R,4S)-3-amino-1-[azetidin-3-yl(pyridin-2-ylmethyl)sulfamoyl]-4-(3-boronopropyl)pyrrolidine-3-carboxylic acid;(3R,4S)-3-amino-1-[azetidin-3-yl(pyridin-4-ylmethyl)sulfamoyl]-4-(3-boronopropyl)pyrrolidine-3-carboxylic acid?

(3R,4S)-3-amino-1-[azetidin-3-yl(oxan-4-yl)sulfamoyl]-4-(3-boronopropyl)pyrrolidine-3-carboxylic acid;(3R,4S)-3-amino-1-[azetidin-3-yl(1,3-oxazol-2-yl)sulfamoyl]-4-(3-boronopropyl)pyrrolidine-3-carboxylic acid;(3R,4S)-3-amino-1-[azetidin-3-yl(oxolan-3-yl)sulfamoyl]-4-(3-boronopropyl)pyrrolidine-3-carboxylic acid;(3R,4S)-3-amino-1-[azetidin-3-yl(piperidin-4-yl)sulfamoyl]-4-(3-boronopropyl)pyrrolidine-3-carboxylic acid;(3R,4S)-3-amino-1-[azetidin-3-yl(pyridin-2-ylmethyl)sulfamoyl]-4-(3-boronopropyl)pyrrolidine-3-carboxylic acid;(3R,4S)-3-amino-1-[azetidin-3-yl(pyridin-4-ylmethyl)sulfamoyl]-4-(3-boronopropyl)pyrrolidine-3-carboxylic acid has a molecular weight of 2587.85 g/mol, XLogP of -14.07, 56 rotatable bonds, 31 hydrogen bond donors, and 49 hydrogen bond acceptors.

Where does this data come from?

All data for (3R,4S)-3-amino-1-[azetidin-3-yl(oxan-4-yl)sulfamoyl]-4-(3-boronopropyl)pyrrolidine-3-carboxylic acid;(3R,4S)-3-amino-1-[azetidin-3-yl(1,3-oxazol-2-yl)sulfamoyl]-4-(3-boronopropyl)pyrrolidine-3-carboxylic acid;(3R,4S)-3-amino-1-[azetidin-3-yl(oxolan-3-yl)sulfamoyl]-4-(3-boronopropyl)pyrrolidine-3-carboxylic acid;(3R,4S)-3-amino-1-[azetidin-3-yl(piperidin-4-yl)sulfamoyl]-4-(3-boronopropyl)pyrrolidine-3-carboxylic acid;(3R,4S)-3-amino-1-[azetidin-3-yl(pyridin-2-ylmethyl)sulfamoyl]-4-(3-boronopropyl)pyrrolidine-3-carboxylic acid;(3R,4S)-3-amino-1-[azetidin-3-yl(pyridin-4-ylmethyl)sulfamoyl]-4-(3-boronopropyl)pyrrolidine-3-carboxylic acid is sourced from PubChem (CID 167627922), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).