tert-butyl N-[(2S)-3,3-dimethyl-1-[(3R)-3-naphthalen-1-ylsulfanylpyrrolidin-5-id-1-yl]-1-oxobutan-2-yl]carbamate;cobalt;ethyl 1-[[(2S,4R)-1-[(2S)-3,3-dimethyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]-4-naphthalen-1-ylsulfanylpyrrolidine-2-carbonyl]amino]-2-ethenylcyclopropane-1-carboxylate;[(2S,4S)-4-hydroxy-2-methoxycarbonylpyrrolidin-1-yl]-methylborinic acid;[(2S,4R)-2-methoxycarbonyl-4-naphthalen-1-ylsulfanylpyrrolidin-1-yl]-methylborinic acid;methyl (2S,4R)-1-[(2S)-3,3-dimethyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]-4-naphthalen-1-ylsulfanylpyrrolidine-2-carboxylate

C110H148B2Co2N9O21S4- — CID 158487936

About tert-butyl N-[(2S)-3,3-dimethyl-1-[(3R)-3-naphthalen-1-ylsulfanylpyrrolidin-5-id-1-yl]-1-oxobutan-2-yl]carbamate;cobalt;ethyl 1-[[(2S,4R)-1-[(2S)-3,3-dimethyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]-4-naphthalen-1-ylsulfanylpyrrolidine-2-carbonyl]amino]-2-ethenylcyclopropane-1-carboxylate;[(2S,4S)-4-hydroxy-2-methoxycarbonylpyrrolidin-1-yl]-methylborinic acid;[(2S,4R)-2-methoxycarbonyl-4-naphthalen-1-ylsulfanylpyrrolidin-1-yl]-methylborinic acid;methyl (2S,4R)-1-[(2S)-3,3-dimethyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]-4-naphthalen-1-ylsulfanylpyrrolidine-2-carboxylate

tert-butyl N-[(2S)-3,3-dimethyl-1-[(3R)-3-naphthalen-1-ylsulfanylpyrrolidin-5-id-1-yl]-1-oxobutan-2-yl]carbamate;cobalt;ethyl 1-[[(2S,4R)-1-[(2S)-3,3-dimethyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]-4-naphthalen-1-ylsulfanylpyrrolidine-2-carbonyl]amino]-2-ethenylcyclopropane-1-carboxylate;[(2S,4S)-4-hydroxy-2-methoxycarbonylpyrrolidin-1-yl]-methylborinic acid;[(2S,4R)-2-methoxycarbonyl-4-naphthalen-1-ylsulfanylpyrrolidin-1-yl]-methylborinic acid;methyl (2S,4R)-1-[(2S)-3,3-dimethyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]-4-naphthalen-1-ylsulfanylpyrrolidine-2-carboxylate (PubChem CID 158487936) has the molecular formula C110H148B2Co2N9O21S4- and a molecular weight of 2200.19 g/mol. Its IUPAC name is tert-butyl N-[(2S)-3,3-dimethyl-1-[(3R)-3-naphthalen-1-ylsulfanylpyrrolidin-5-id-1-yl]-1-oxobutan-2-yl]carbamate;cobalt;ethyl 1-[[(2S,4R)-1-[(2S)-3,3-dimethyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]-4-naphthalen-1-ylsulfanylpyrrolidine-2-carbonyl]amino]-2-ethenylcyclopropane-1-carboxylate;[(2S,4S)-4-hydroxy-2-methoxycarbonylpyrrolidin-1-yl]-methylborinic acid;[(2S,4R)-2-methoxycarbonyl-4-naphthalen-1-ylsulfanylpyrrolidin-1-yl]-methylborinic acid;methyl (2S,4R)-1-[(2S)-3,3-dimethyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]-4-naphthalen-1-ylsulfanylpyrrolidine-2-carboxylate.

Molecular Properties

• Compound Name: tert-butyl N-[(2S)-3,3-dimethyl-1-[(3R)-3-naphthalen-1-ylsulfanylpyrrolidin-5-id-1-yl]-1-oxobutan-2-yl]carbamate;cobalt;ethyl 1-[[(2S,4R)-1-[(2S)-3,3-dimethyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]-4-naphthalen-1-ylsulfanylpyrrolidine-2-carbonyl]amino]-2-ethenylcyclopropane-1-carboxylate;[(2S,4S)-4-hydroxy-2-methoxycarbonylpyrrolidin-1-yl]-methylborinic acid;[(2S,4R)-2-methoxycarbonyl-4-naphthalen-1-ylsulfanylpyrrolidin-1-yl]-methylborinic acid;methyl (2S,4R)-1-[(2S)-3,3-dimethyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]-4-naphthalen-1-ylsulfanylpyrrolidine-2-carboxylate
• PubChem CID: 158487936
• Molecular Formula: C110H148B2Co2N9O21S4-
• Molecular Weight: 2200.19 g/mol
• Exact Mass: 2198.85
• IUPAC Name: tert-butyl N-[(2S)-3,3-dimethyl-1-[(3R)-3-naphthalen-1-ylsulfanylpyrrolidin-5-id-1-yl]-1-oxobutan-2-yl]carbamate;cobalt;ethyl 1-[[(2S,4R)-1-[(2S)-3,3-dimethyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]-4-naphthalen-1-ylsulfanylpyrrolidine-2-carbonyl]amino]-2-ethenylcyclopropane-1-carboxylate;[(2S,4S)-4-hydroxy-2-methoxycarbonylpyrrolidin-1-yl]-methylborinic acid;[(2S,4R)-2-methoxycarbonyl-4-naphthalen-1-ylsulfanylpyrrolidin-1-yl]-methylborinic acid;methyl (2S,4R)-1-[(2S)-3,3-dimethyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]-4-naphthalen-1-ylsulfanylpyrrolidine-2-carboxylate
• SMILES: C=CC1CC1(NC(=O)[C@@H]1C[C@@H](Sc2cccc3ccccc23)CN1C(=O)[C@@H](NC(=O)OC(C)(C)C)C(C)(C)C)C(=O)OCC.CC(C)(C)OC(=O)N[C@H](C(=O)N1[CH-]C[C@@H](Sc2cccc3ccccc23)C1)C(C)(C)C.COC(=O)[C@@H]1C[C@@H](Sc2cccc3ccccc23)CN1B(C)O.COC(=O)[C@@H]1C[C@@H](Sc2cccc3ccccc23)CN1C(=O)[C@@H](NC(=O)OC(C)(C)C)C(C)(C)C.COC(=O)[C@@H]1C[C@H](O)CN1B(C)O.[Co].[Co]
• InChI: InChI=1S/C34H45N3O6S.C27H36N2O5S.C25H33N2O3S.C17H20BNO3S.C7H14BNO4.2Co/c1-9-22-19-34(22,30(40)42-10-2)36-28(38)25-18-23(44-26-17-13-15-21-14-11-12-16-24(21)26)20-37(25)29(39)27(32(3,4)5)35-31(41)43-33(6,7)8;1-26(2,3)22(28-25(32)34-27(4,5)6)23(30)29-16-18(15-20(29)24(31)33-7)35-21-14-10-12-17-11-8-9-13-19(17)21;1-24(2,3)21(26-23(29)30-25(4,5)6)22(28)27-15-14-18(16-27)31-20-13-9-11-17-10-7-8-12-19(17)20;1-18(21)19-11-13(10-15(19)17(20)22-2)23-16-9-5-7-12-6-3-4-8-14(12)16;1-8(12)9-4-5(10)3-6(9)7(11)13-2;;/h9,11-17,22-23,25,27H,1,10,18-20H2,2-8H3,(H,35,41)(H,36,38);8-14,18,20,22H,15-16H2,1-7H3,(H,28,32);7-13,15,18,21H,14,16H2,1-6H3,(H,26,29);3-9,13,15,21H,10-11H2,1-2H3;5-6,10,12H,3-4H2,1-2H3;;/q;;-1;;;;/t22?,23-,25+,27-,34?;18-,20+,22-;18-,21-;13-,15+;5-,6-;;/m11110../s1
• InChIKey: KAPMELVNZMMQPF-KFODJJEGSA-N
• XLogP: 17.47
• TPSA: 377.39 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 27
• Rotatable Bonds: 24
• Heavy Atoms: 148
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2200.19
LogP ≤ 5	17.47
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	27

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(2S)-3,3-dimethyl-1-[(3R)-3-naphthalen-1-ylsulfanylpyrrolidin-5-id-1-yl]-1-oxobutan-2-yl]carbamate;cobalt;ethyl 1-[[(2S,4R)-1-[(2S)-3,3-dimethyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]-4-naphthalen-1-ylsulfanylpyrrolidine-2-carbonyl]amino]-2-ethenylcyclopropane-1-carboxylate;[(2S,4S)-4-hydroxy-2-methoxycarbonylpyrrolidin-1-yl]-methylborinic acid;[(2S,4R)-2-methoxycarbonyl-4-naphthalen-1-ylsulfanylpyrrolidin-1-yl]-methylborinic acid;methyl (2S,4R)-1-[(2S)-3,3-dimethyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]-4-naphthalen-1-ylsulfanylpyrrolidine-2-carboxylate?

The IUPAC name of tert-butyl N-[(2S)-3,3-dimethyl-1-[(3R)-3-naphthalen-1-ylsulfanylpyrrolidin-5-id-1-yl]-1-oxobutan-2-yl]carbamate;cobalt;ethyl 1-[[(2S,4R)-1-[(2S)-3,3-dimethyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]-4-naphthalen-1-ylsulfanylpyrrolidine-2-carbonyl]amino]-2-ethenylcyclopropane-1-carboxylate;[(2S,4S)-4-hydroxy-2-methoxycarbonylpyrrolidin-1-yl]-methylborinic acid;[(2S,4R)-2-methoxycarbonyl-4-naphthalen-1-ylsulfanylpyrrolidin-1-yl]-methylborinic acid;methyl (2S,4R)-1-[(2S)-3,3-dimethyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]-4-naphthalen-1-ylsulfanylpyrrolidine-2-carboxylate (CID 158487936) is tert-butyl N-[(2S)-3,3-dimethyl-1-[(3R)-3-naphthalen-1-ylsulfanylpyrrolidin-5-id-1-yl]-1-oxobutan-2-yl]carbamate;cobalt;ethyl 1-[[(2S,4R)-1-[(2S)-3,3-dimethyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]-4-naphthalen-1-ylsulfanylpyrrolidine-2-carbonyl]amino]-2-ethenylcyclopropane-1-carboxylate;[(2S,4S)-4-hydroxy-2-methoxycarbonylpyrrolidin-1-yl]-methylborinic acid;[(2S,4R)-2-methoxycarbonyl-4-naphthalen-1-ylsulfanylpyrrolidin-1-yl]-methylborinic acid;methyl (2S,4R)-1-[(2S)-3,3-dimethyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]-4-naphthalen-1-ylsulfanylpyrrolidine-2-carboxylate.

What is the SMILES notation for tert-butyl N-[(2S)-3,3-dimethyl-1-[(3R)-3-naphthalen-1-ylsulfanylpyrrolidin-5-id-1-yl]-1-oxobutan-2-yl]carbamate;cobalt;ethyl 1-[[(2S,4R)-1-[(2S)-3,3-dimethyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]-4-naphthalen-1-ylsulfanylpyrrolidine-2-carbonyl]amino]-2-ethenylcyclopropane-1-carboxylate;[(2S,4S)-4-hydroxy-2-methoxycarbonylpyrrolidin-1-yl]-methylborinic acid;[(2S,4R)-2-methoxycarbonyl-4-naphthalen-1-ylsulfanylpyrrolidin-1-yl]-methylborinic acid;methyl (2S,4R)-1-[(2S)-3,3-dimethyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]-4-naphthalen-1-ylsulfanylpyrrolidine-2-carboxylate?

The canonical SMILES for tert-butyl N-[(2S)-3,3-dimethyl-1-[(3R)-3-naphthalen-1-ylsulfanylpyrrolidin-5-id-1-yl]-1-oxobutan-2-yl]carbamate;cobalt;ethyl 1-[[(2S,4R)-1-[(2S)-3,3-dimethyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]-4-naphthalen-1-ylsulfanylpyrrolidine-2-carbonyl]amino]-2-ethenylcyclopropane-1-carboxylate;[(2S,4S)-4-hydroxy-2-methoxycarbonylpyrrolidin-1-yl]-methylborinic acid;[(2S,4R)-2-methoxycarbonyl-4-naphthalen-1-ylsulfanylpyrrolidin-1-yl]-methylborinic acid;methyl (2S,4R)-1-[(2S)-3,3-dimethyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]-4-naphthalen-1-ylsulfanylpyrrolidine-2-carboxylate is C=CC1CC1(NC(=O)[C@@H]1C[C@@H](Sc2cccc3ccccc23)CN1C(=O)[C@@H](NC(=O)OC(C)(C)C)C(C)(C)C)C(=O)OCC.CC(C)(C)OC(=O)N[C@H](C(=O)N1[CH-]C[C@@H](Sc2cccc3ccccc23)C1)C(C)(C)C.COC(=O)[C@@H]1C[C@@H](Sc2cccc3ccccc23)CN1B(C)O.COC(=O)[C@@H]1C[C@@H](Sc2cccc3ccccc23)CN1C(=O)[C@@H](NC(=O)OC(C)(C)C)C(C)(C)C.COC(=O)[C@@H]1C[C@H](O)CN1B(C)O.[Co].[Co].

What is the InChIKey of tert-butyl N-[(2S)-3,3-dimethyl-1-[(3R)-3-naphthalen-1-ylsulfanylpyrrolidin-5-id-1-yl]-1-oxobutan-2-yl]carbamate;cobalt;ethyl 1-[[(2S,4R)-1-[(2S)-3,3-dimethyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]-4-naphthalen-1-ylsulfanylpyrrolidine-2-carbonyl]amino]-2-ethenylcyclopropane-1-carboxylate;[(2S,4S)-4-hydroxy-2-methoxycarbonylpyrrolidin-1-yl]-methylborinic acid;[(2S,4R)-2-methoxycarbonyl-4-naphthalen-1-ylsulfanylpyrrolidin-1-yl]-methylborinic acid;methyl (2S,4R)-1-[(2S)-3,3-dimethyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]-4-naphthalen-1-ylsulfanylpyrrolidine-2-carboxylate?

The InChIKey is KAPMELVNZMMQPF-KFODJJEGSA-N. The full InChI is InChI=1S/C34H45N3O6S.C27H36N2O5S.C25H33N2O3S.C17H20BNO3S.C7H14BNO4.2Co/c1-9-22-19-34(22,30(40)42-10-2)36-28(38)25-18-23(44-26-17-13-15-21-14-11-12-16-24(21)26)20-37(25)29(39)27(32(3,4)5)35-31(41)43-33(6,7)8;1-26(2,3)22(28-25(32)34-27(4,5)6)23(30)29-16-18(15-20(29)24(31)33-7)35-21-14-10-12-17-11-8-9-13-19(17)21;1-24(2,3)21(26-23(29)30-25(4,5)6)22(28)27-15-14-18(16-27)31-20-13-9-11-17-10-7-8-12-19(17)20;1-18(21)19-11-13(10-15(19)17(20)22-2)23-16-9-5-7-12-6-3-4-8-14(12)16;1-8(12)9-4-5(10)3-6(9)7(11)13-2;;/h9,11-17,22-23,25,27H,1,10,18-20H2,2-8H3,(H,35,41)(H,36,38);8-14,18,20,22H,15-16H2,1-7H3,(H,28,32);7-13,15,18,21H,14,16H2,1-6H3,(H,26,29);3-9,13,15,21H,10-11H2,1-2H3;5-6,10,12H,3-4H2,1-2H3;;/q;;-1;;;;/t22?,23-,25+,27-,34?;18-,20+,22-;18-,21-;13-,15+;5-,6-;;/m11110../s1.

What are the key properties of tert-butyl N-[(2S)-3,3-dimethyl-1-[(3R)-3-naphthalen-1-ylsulfanylpyrrolidin-5-id-1-yl]-1-oxobutan-2-yl]carbamate;cobalt;ethyl 1-[[(2S,4R)-1-[(2S)-3,3-dimethyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]-4-naphthalen-1-ylsulfanylpyrrolidine-2-carbonyl]amino]-2-ethenylcyclopropane-1-carboxylate;[(2S,4S)-4-hydroxy-2-methoxycarbonylpyrrolidin-1-yl]-methylborinic acid;[(2S,4R)-2-methoxycarbonyl-4-naphthalen-1-ylsulfanylpyrrolidin-1-yl]-methylborinic acid;methyl (2S,4R)-1-[(2S)-3,3-dimethyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]-4-naphthalen-1-ylsulfanylpyrrolidine-2-carboxylate?

tert-butyl N-[(2S)-3,3-dimethyl-1-[(3R)-3-naphthalen-1-ylsulfanylpyrrolidin-5-id-1-yl]-1-oxobutan-2-yl]carbamate;cobalt;ethyl 1-[[(2S,4R)-1-[(2S)-3,3-dimethyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]-4-naphthalen-1-ylsulfanylpyrrolidine-2-carbonyl]amino]-2-ethenylcyclopropane-1-carboxylate;[(2S,4S)-4-hydroxy-2-methoxycarbonylpyrrolidin-1-yl]-methylborinic acid;[(2S,4R)-2-methoxycarbonyl-4-naphthalen-1-ylsulfanylpyrrolidin-1-yl]-methylborinic acid;methyl (2S,4R)-1-[(2S)-3,3-dimethyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]-4-naphthalen-1-ylsulfanylpyrrolidine-2-carboxylate has a molecular weight of 2200.19 g/mol, XLogP of 17.47, 24 rotatable bonds, 7 hydrogen bond donors, and 27 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[(2S)-3,3-dimethyl-1-[(3R)-3-naphthalen-1-ylsulfanylpyrrolidin-5-id-1-yl]-1-oxobutan-2-yl]carbamate;cobalt;ethyl 1-[[(2S,4R)-1-[(2S)-3,3-dimethyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]-4-naphthalen-1-ylsulfanylpyrrolidine-2-carbonyl]amino]-2-ethenylcyclopropane-1-carboxylate;[(2S,4S)-4-hydroxy-2-methoxycarbonylpyrrolidin-1-yl]-methylborinic acid;[(2S,4R)-2-methoxycarbonyl-4-naphthalen-1-ylsulfanylpyrrolidin-1-yl]-methylborinic acid;methyl (2S,4R)-1-[(2S)-3,3-dimethyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]-4-naphthalen-1-ylsulfanylpyrrolidine-2-carboxylate is sourced from PubChem (CID 158487936), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).