tert-butyl (2R)-2-[[(2S,5R)-2-amino-3-oxo-6-phenyl-5-[(1S,2S,6R,8R)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]hexoxy]methyl]pyrrolidine-1-carboxylate;tert-butyl (2R)-2-[[(2S,5R)-2-[(2,5-dichlorobenzoyl)amino]-3-oxo-6-phenyl-5-[(1S,2S,6R,8R)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]hexoxy]methyl]pyrrolidine-1-carboxylate;tert-butyl (2R)-2-[[(2S,5R)-3-oxo-6-phenyl-2-(phenylmethoxycarbonylamino)-5-[(1S,2S,6R,8R)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]hexoxy]methyl]pyrrolidine-1-carboxylate;2,5-dichlorobenzoic acid;methane

C120H167B3Cl4N6O23 — CID 163622880

About tert-butyl (2R)-2-[[(2S,5R)-2-amino-3-oxo-6-phenyl-5-[(1S,2S,6R,8R)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]hexoxy]methyl]pyrrolidine-1-carboxylate;tert-butyl (2R)-2-[[(2S,5R)-2-[(2,5-dichlorobenzoyl)amino]-3-oxo-6-phenyl-5-[(1S,2S,6R,8R)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]hexoxy]methyl]pyrrolidine-1-carboxylate;tert-butyl (2R)-2-[[(2S,5R)-3-oxo-6-phenyl-2-(phenylmethoxycarbonylamino)-5-[(1S,2S,6R,8R)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]hexoxy]methyl]pyrrolidine-1-carboxylate;2,5-dichlorobenzoic acid;methane

tert-butyl (2R)-2-[[(2S,5R)-2-amino-3-oxo-6-phenyl-5-[(1S,2S,6R,8R)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]hexoxy]methyl]pyrrolidine-1-carboxylate;tert-butyl (2R)-2-[[(2S,5R)-2-[(2,5-dichlorobenzoyl)amino]-3-oxo-6-phenyl-5-[(1S,2S,6R,8R)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]hexoxy]methyl]pyrrolidine-1-carboxylate;tert-butyl (2R)-2-[[(2S,5R)-3-oxo-6-phenyl-2-(phenylmethoxycarbonylamino)-5-[(1S,2S,6R,8R)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]hexoxy]methyl]pyrrolidine-1-carboxylate;2,5-dichlorobenzoic acid;methane (PubChem CID 163622880) has the molecular formula C120H167B3Cl4N6O23 and a molecular weight of 2235.92 g/mol. Its IUPAC name is tert-butyl (2R)-2-[[(2S,5R)-2-amino-3-oxo-6-phenyl-5-[(1S,2S,6R,8R)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]hexoxy]methyl]pyrrolidine-1-carboxylate;tert-butyl (2R)-2-[[(2S,5R)-2-[(2,5-dichlorobenzoyl)amino]-3-oxo-6-phenyl-5-[(1S,2S,6R,8R)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]hexoxy]methyl]pyrrolidine-1-carboxylate;tert-butyl (2R)-2-[[(2S,5R)-3-oxo-6-phenyl-2-(phenylmethoxycarbonylamino)-5-[(1S,2S,6R,8R)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]hexoxy]methyl]pyrrolidine-1-carboxylate;2,5-dichlorobenzoic acid;methane.

Molecular Properties

• Compound Name: tert-butyl (2R)-2-[[(2S,5R)-2-amino-3-oxo-6-phenyl-5-[(1S,2S,6R,8R)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]hexoxy]methyl]pyrrolidine-1-carboxylate;tert-butyl (2R)-2-[[(2S,5R)-2-[(2,5-dichlorobenzoyl)amino]-3-oxo-6-phenyl-5-[(1S,2S,6R,8R)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]hexoxy]methyl]pyrrolidine-1-carboxylate;tert-butyl (2R)-2-[[(2S,5R)-3-oxo-6-phenyl-2-(phenylmethoxycarbonylamino)-5-[(1S,2S,6R,8R)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]hexoxy]methyl]pyrrolidine-1-carboxylate;2,5-dichlorobenzoic acid;methane
• PubChem CID: 163622880
• Molecular Formula: C120H167B3Cl4N6O23
• Molecular Weight: 2235.92 g/mol
• Exact Mass: 2233.11
• IUPAC Name: tert-butyl (2R)-2-[[(2S,5R)-2-amino-3-oxo-6-phenyl-5-[(1S,2S,6R,8R)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]hexoxy]methyl]pyrrolidine-1-carboxylate;tert-butyl (2R)-2-[[(2S,5R)-2-[(2,5-dichlorobenzoyl)amino]-3-oxo-6-phenyl-5-[(1S,2S,6R,8R)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]hexoxy]methyl]pyrrolidine-1-carboxylate;tert-butyl (2R)-2-[[(2S,5R)-3-oxo-6-phenyl-2-(phenylmethoxycarbonylamino)-5-[(1S,2S,6R,8R)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]hexoxy]methyl]pyrrolidine-1-carboxylate;2,5-dichlorobenzoic acid;methane
• SMILES: C.C.CC(C)(C)OC(=O)N1CCC[C@@H]1COC[C@H](N)C(=O)C[C@@H](Cc1ccccc1)B1O[C@@H]2C[C@H]3C[C@@H](C3(C)C)[C@]2(C)O1.CC(C)(C)OC(=O)N1CCC[C@@H]1COC[C@H](NC(=O)OCc1ccccc1)C(=O)C[C@@H](Cc1ccccc1)B1O[C@@H]2C[C@H]3C[C@@H](C3(C)C)[C@]2(C)O1.CC(C)(C)OC(=O)N1CCC[C@@H]1COC[C@H](NC(=O)c1cc(Cl)ccc1Cl)C(=O)C[C@@H](Cc1ccccc1)B1O[C@@H]2C[C@H]3C[C@@H](C3(C)C)[C@]2(C)O1.O=C(O)c1cc(Cl)ccc1Cl
• InChI: InChI=1S/C40H55BN2O8.C39H51BCl2N2O7.C32H49BN2O6.C7H4Cl2O2.2CH4/c1-38(2,3)49-37(46)43-19-13-18-31(43)25-47-26-32(42-36(45)48-24-28-16-11-8-12-17-28)33(44)23-30(20-27-14-9-7-10-15-27)41-50-35-22-29-21-34(39(29,4)5)40(35,6)51-41;1-37(2,3)49-36(47)44-16-10-13-28(44)22-48-23-31(43-35(46)29-21-27(41)14-15-30(29)42)32(45)20-26(17-24-11-8-7-9-12-24)40-50-34-19-25-18-33(38(25,4)5)39(34,6)51-40;1-30(2,3)39-29(37)35-14-10-13-24(35)19-38-20-25(34)26(36)18-23(15-21-11-8-7-9-12-21)33-40-28-17-22-16-27(31(22,4)5)32(28,6)41-33;8-4-1-2-6(9)5(3-4)7(10)11;;/h7-12,14-17,29-32,34-35H,13,18-26H2,1-6H3,(H,42,45);7-9,11-12,14-15,21,25-26,28,31,33-34H,10,13,16-20,22-23H2,1-6H3,(H,43,46);7-9,11-12,22-25,27-28H,10,13-20,34H2,1-6H3;1-3H,(H,10,11);2*1H4/t29-,30-,31-,32+,34+,35-,40+;25-,26-,28-,31+,33+,34-,39+;22-,23-,24-,25+,27+,28-,32+;;;/m111.../s1
• InChIKey: HPQJROGWBWRLMR-VVEHTUNOSA-N
• XLogP: 23.80
• TPSA: 353.65 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 23
• Rotatable Bonds: 36
• Heavy Atoms: 156
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2235.92
LogP ≤ 5	23.80
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	23

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of tert-butyl (2R)-2-[[(2S,5R)-2-amino-3-oxo-6-phenyl-5-[(1S,2S,6R,8R)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]hexoxy]methyl]pyrrolidine-1-carboxylate;tert-butyl (2R)-2-[[(2S,5R)-2-[(2,5-dichlorobenzoyl)amino]-3-oxo-6-phenyl-5-[(1S,2S,6R,8R)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]hexoxy]methyl]pyrrolidine-1-carboxylate;tert-butyl (2R)-2-[[(2S,5R)-3-oxo-6-phenyl-2-(phenylmethoxycarbonylamino)-5-[(1S,2S,6R,8R)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]hexoxy]methyl]pyrrolidine-1-carboxylate;2,5-dichlorobenzoic acid;methane?

The IUPAC name of tert-butyl (2R)-2-[[(2S,5R)-2-amino-3-oxo-6-phenyl-5-[(1S,2S,6R,8R)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]hexoxy]methyl]pyrrolidine-1-carboxylate;tert-butyl (2R)-2-[[(2S,5R)-2-[(2,5-dichlorobenzoyl)amino]-3-oxo-6-phenyl-5-[(1S,2S,6R,8R)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]hexoxy]methyl]pyrrolidine-1-carboxylate;tert-butyl (2R)-2-[[(2S,5R)-3-oxo-6-phenyl-2-(phenylmethoxycarbonylamino)-5-[(1S,2S,6R,8R)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]hexoxy]methyl]pyrrolidine-1-carboxylate;2,5-dichlorobenzoic acid;methane (CID 163622880) is tert-butyl (2R)-2-[[(2S,5R)-2-amino-3-oxo-6-phenyl-5-[(1S,2S,6R,8R)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]hexoxy]methyl]pyrrolidine-1-carboxylate;tert-butyl (2R)-2-[[(2S,5R)-2-[(2,5-dichlorobenzoyl)amino]-3-oxo-6-phenyl-5-[(1S,2S,6R,8R)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]hexoxy]methyl]pyrrolidine-1-carboxylate;tert-butyl (2R)-2-[[(2S,5R)-3-oxo-6-phenyl-2-(phenylmethoxycarbonylamino)-5-[(1S,2S,6R,8R)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]hexoxy]methyl]pyrrolidine-1-carboxylate;2,5-dichlorobenzoic acid;methane.

What is the SMILES notation for tert-butyl (2R)-2-[[(2S,5R)-2-amino-3-oxo-6-phenyl-5-[(1S,2S,6R,8R)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]hexoxy]methyl]pyrrolidine-1-carboxylate;tert-butyl (2R)-2-[[(2S,5R)-2-[(2,5-dichlorobenzoyl)amino]-3-oxo-6-phenyl-5-[(1S,2S,6R,8R)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]hexoxy]methyl]pyrrolidine-1-carboxylate;tert-butyl (2R)-2-[[(2S,5R)-3-oxo-6-phenyl-2-(phenylmethoxycarbonylamino)-5-[(1S,2S,6R,8R)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]hexoxy]methyl]pyrrolidine-1-carboxylate;2,5-dichlorobenzoic acid;methane?

The canonical SMILES for tert-butyl (2R)-2-[[(2S,5R)-2-amino-3-oxo-6-phenyl-5-[(1S,2S,6R,8R)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]hexoxy]methyl]pyrrolidine-1-carboxylate;tert-butyl (2R)-2-[[(2S,5R)-2-[(2,5-dichlorobenzoyl)amino]-3-oxo-6-phenyl-5-[(1S,2S,6R,8R)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]hexoxy]methyl]pyrrolidine-1-carboxylate;tert-butyl (2R)-2-[[(2S,5R)-3-oxo-6-phenyl-2-(phenylmethoxycarbonylamino)-5-[(1S,2S,6R,8R)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]hexoxy]methyl]pyrrolidine-1-carboxylate;2,5-dichlorobenzoic acid;methane is C.C.CC(C)(C)OC(=O)N1CCC[C@@H]1COC[C@H](N)C(=O)C[C@@H](Cc1ccccc1)B1O[C@@H]2C[C@H]3C[C@@H](C3(C)C)[C@]2(C)O1.CC(C)(C)OC(=O)N1CCC[C@@H]1COC[C@H](NC(=O)OCc1ccccc1)C(=O)C[C@@H](Cc1ccccc1)B1O[C@@H]2C[C@H]3C[C@@H](C3(C)C)[C@]2(C)O1.CC(C)(C)OC(=O)N1CCC[C@@H]1COC[C@H](NC(=O)c1cc(Cl)ccc1Cl)C(=O)C[C@@H](Cc1ccccc1)B1O[C@@H]2C[C@H]3C[C@@H](C3(C)C)[C@]2(C)O1.O=C(O)c1cc(Cl)ccc1Cl.

What is the InChIKey of tert-butyl (2R)-2-[[(2S,5R)-2-amino-3-oxo-6-phenyl-5-[(1S,2S,6R,8R)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]hexoxy]methyl]pyrrolidine-1-carboxylate;tert-butyl (2R)-2-[[(2S,5R)-2-[(2,5-dichlorobenzoyl)amino]-3-oxo-6-phenyl-5-[(1S,2S,6R,8R)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]hexoxy]methyl]pyrrolidine-1-carboxylate;tert-butyl (2R)-2-[[(2S,5R)-3-oxo-6-phenyl-2-(phenylmethoxycarbonylamino)-5-[(1S,2S,6R,8R)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]hexoxy]methyl]pyrrolidine-1-carboxylate;2,5-dichlorobenzoic acid;methane?

The InChIKey is HPQJROGWBWRLMR-VVEHTUNOSA-N. The full InChI is InChI=1S/C40H55BN2O8.C39H51BCl2N2O7.C32H49BN2O6.C7H4Cl2O2.2CH4/c1-38(2,3)49-37(46)43-19-13-18-31(43)25-47-26-32(42-36(45)48-24-28-16-11-8-12-17-28)33(44)23-30(20-27-14-9-7-10-15-27)41-50-35-22-29-21-34(39(29,4)5)40(35,6)51-41;1-37(2,3)49-36(47)44-16-10-13-28(44)22-48-23-31(43-35(46)29-21-27(41)14-15-30(29)42)32(45)20-26(17-24-11-8-7-9-12-24)40-50-34-19-25-18-33(38(25,4)5)39(34,6)51-40;1-30(2,3)39-29(37)35-14-10-13-24(35)19-38-20-25(34)26(36)18-23(15-21-11-8-7-9-12-21)33-40-28-17-22-16-27(31(22,4)5)32(28,6)41-33;8-4-1-2-6(9)5(3-4)7(10)11;;/h7-12,14-17,29-32,34-35H,13,18-26H2,1-6H3,(H,42,45);7-9,11-12,14-15,21,25-26,28,31,33-34H,10,13,16-20,22-23H2,1-6H3,(H,43,46);7-9,11-12,22-25,27-28H,10,13-20,34H2,1-6H3;1-3H,(H,10,11);2*1H4/t29-,30-,31-,32+,34+,35-,40+;25-,26-,28-,31+,33+,34-,39+;22-,23-,24-,25+,27+,28-,32+;;;/m111.../s1.

What are the key properties of tert-butyl (2R)-2-[[(2S,5R)-2-amino-3-oxo-6-phenyl-5-[(1S,2S,6R,8R)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]hexoxy]methyl]pyrrolidine-1-carboxylate;tert-butyl (2R)-2-[[(2S,5R)-2-[(2,5-dichlorobenzoyl)amino]-3-oxo-6-phenyl-5-[(1S,2S,6R,8R)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]hexoxy]methyl]pyrrolidine-1-carboxylate;tert-butyl (2R)-2-[[(2S,5R)-3-oxo-6-phenyl-2-(phenylmethoxycarbonylamino)-5-[(1S,2S,6R,8R)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]hexoxy]methyl]pyrrolidine-1-carboxylate;2,5-dichlorobenzoic acid;methane?

tert-butyl (2R)-2-[[(2S,5R)-2-amino-3-oxo-6-phenyl-5-[(1S,2S,6R,8R)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]hexoxy]methyl]pyrrolidine-1-carboxylate;tert-butyl (2R)-2-[[(2S,5R)-2-[(2,5-dichlorobenzoyl)amino]-3-oxo-6-phenyl-5-[(1S,2S,6R,8R)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]hexoxy]methyl]pyrrolidine-1-carboxylate;tert-butyl (2R)-2-[[(2S,5R)-3-oxo-6-phenyl-2-(phenylmethoxycarbonylamino)-5-[(1S,2S,6R,8R)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]hexoxy]methyl]pyrrolidine-1-carboxylate;2,5-dichlorobenzoic acid;methane has a molecular weight of 2235.92 g/mol, XLogP of 23.80, 36 rotatable bonds, 4 hydrogen bond donors, and 23 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl (2R)-2-[[(2S,5R)-2-amino-3-oxo-6-phenyl-5-[(1S,2S,6R,8R)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]hexoxy]methyl]pyrrolidine-1-carboxylate;tert-butyl (2R)-2-[[(2S,5R)-2-[(2,5-dichlorobenzoyl)amino]-3-oxo-6-phenyl-5-[(1S,2S,6R,8R)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]hexoxy]methyl]pyrrolidine-1-carboxylate;tert-butyl (2R)-2-[[(2S,5R)-3-oxo-6-phenyl-2-(phenylmethoxycarbonylamino)-5-[(1S,2S,6R,8R)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]hexoxy]methyl]pyrrolidine-1-carboxylate;2,5-dichlorobenzoic acid;methane is sourced from PubChem (CID 163622880), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).